Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_APF_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-65027.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= 65029. 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 6-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=toluene) ---------------------------------------------------------------------- 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=13,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00630 SCF Done: E(RAPF) = -1794.20024597 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02360 -24.77624 -24.76115 -19.19679 -14.46157 Alpha occ. eigenvalues -- -14.39998 -14.39176 -14.37597 -14.36016 -10.31162 Alpha occ. eigenvalues -- -10.30616 -10.30581 -10.30345 -10.27661 -10.27500 Alpha occ. eigenvalues -- -10.26781 -10.26624 -10.26478 -10.26016 -10.25595 Alpha occ. eigenvalues -- -10.25266 -10.25178 -10.24852 -10.24652 -10.24536 Alpha occ. eigenvalues -- -10.24087 -10.23951 -10.23710 -10.23652 -10.23162 Alpha occ. eigenvalues -- -10.21312 -8.04012 -5.98658 -5.98290 -5.98019 Alpha occ. eigenvalues -- -1.26014 -1.25040 -1.10435 -1.06443 -1.01372 Alpha occ. eigenvalues -- -0.93153 -0.92636 -0.90358 -0.90181 -0.86449 Alpha occ. eigenvalues -- -0.84977 -0.84078 -0.82322 -0.79975 -0.78922 Alpha occ. eigenvalues -- -0.77808 -0.76060 -0.75454 -0.69440 -0.68206 Alpha occ. eigenvalues -- -0.66665 -0.65242 -0.64778 -0.63926 -0.62425 Alpha occ. eigenvalues -- -0.61350 -0.60864 -0.58116 -0.57888 -0.56221 Alpha occ. eigenvalues -- -0.55397 -0.55289 -0.54064 -0.53156 -0.51676 Alpha occ. eigenvalues -- -0.50708 -0.49749 -0.49507 -0.48746 -0.47959 Alpha occ. eigenvalues -- -0.47685 -0.47542 -0.46401 -0.45899 -0.45649 Alpha occ. eigenvalues -- -0.45178 -0.44973 -0.44481 -0.44065 -0.43869 Alpha occ. eigenvalues -- -0.42674 -0.42413 -0.41813 -0.41214 -0.39839 Alpha occ. eigenvalues -- -0.39694 -0.39411 -0.39134 -0.38343 -0.37906 Alpha occ. eigenvalues -- -0.37376 -0.37131 -0.36534 -0.35959 -0.35474 Alpha occ. eigenvalues -- -0.34493 -0.33898 -0.31919 -0.31353 -0.30200 Alpha occ. eigenvalues -- -0.29850 -0.29682 -0.28705 -0.28614 -0.27861 Alpha occ. eigenvalues -- -0.26773 -0.25564 -0.24732 Alpha virt. eigenvalues -- -0.07037 -0.04110 -0.02614 -0.02135 -0.00578 Alpha virt. eigenvalues -- 0.00348 0.01174 0.02870 0.03414 0.05876 Alpha virt. eigenvalues -- 0.07551 0.08372 0.09743 0.10022 0.10427 Alpha virt. eigenvalues -- 0.11572 0.12284 0.13036 0.13392 0.13906 Alpha virt. eigenvalues -- 0.14817 0.14881 0.15412 0.15826 0.16610 Alpha virt. eigenvalues -- 0.16866 0.17045 0.17489 0.17812 0.17901 Alpha virt. eigenvalues -- 0.18292 0.19206 0.19403 0.20283 0.21099 Alpha virt. eigenvalues -- 0.22066 0.22577 0.22882 0.23453 0.24428 Alpha virt. eigenvalues -- 0.25112 0.25565 0.26197 0.26648 0.27683 Alpha virt. eigenvalues -- 0.28419 0.29673 0.29983 0.31073 0.31825 Alpha virt. eigenvalues -- 0.32368 0.33119 0.33720 0.34580 0.36164 Alpha virt. eigenvalues -- 0.36641 0.38337 0.38696 0.39806 0.40406 Alpha virt. eigenvalues -- 0.43161 0.43485 0.44148 0.47005 0.47545 Alpha virt. eigenvalues -- 0.48580 0.49239 0.49962 0.50475 0.51216 Alpha virt. eigenvalues -- 0.51692 0.52658 0.53057 0.53378 0.53714 Alpha virt. eigenvalues -- 0.53915 0.54719 0.54985 0.55586 0.56112 Alpha virt. eigenvalues -- 0.56498 0.57141 0.57561 0.57940 0.58332 Alpha virt. eigenvalues -- 0.58409 0.58907 0.59069 0.59718 0.59840 Alpha virt. eigenvalues -- 0.60204 0.60852 0.61004 0.61865 0.62351 Alpha virt. eigenvalues -- 0.63575 0.63673 0.65138 0.65267 0.65692 Alpha virt. eigenvalues -- 0.66108 0.66578 0.66845 0.68000 0.68434 Alpha virt. eigenvalues -- 0.69830 0.70476 0.70866 0.71742 0.72649 Alpha virt. eigenvalues -- 0.72876 0.73672 0.74266 0.74934 0.76594 Alpha virt. eigenvalues -- 0.76681 0.77443 0.78173 0.78376 0.78735 Alpha virt. eigenvalues -- 0.79315 0.79592 0.80056 0.80690 0.81613 Alpha virt. eigenvalues -- 0.81826 0.82137 0.82523 0.83046 0.83779 Alpha virt. eigenvalues -- 0.84051 0.84676 0.84894 0.85242 0.86071 Alpha virt. eigenvalues -- 0.86783 0.87330 0.87923 0.88144 0.88397 Alpha virt. eigenvalues -- 0.88919 0.89265 0.89963 0.90746 0.91704 Alpha virt. eigenvalues -- 0.92319 0.92359 0.93603 0.94048 0.94412 Alpha virt. eigenvalues -- 0.95309 0.96129 0.96337 0.97666 0.98344 Alpha virt. eigenvalues -- 0.99768 1.00367 1.01469 1.01801 1.02010 Alpha virt. eigenvalues -- 1.03230 1.04821 1.06896 1.08298 1.09637 Alpha virt. eigenvalues -- 1.10423 1.10832 1.11314 1.11856 1.12929 Alpha virt. eigenvalues -- 1.13573 1.14742 1.16358 1.17144 1.17694 Alpha virt. eigenvalues -- 1.18557 1.19732 1.20237 1.20679 1.21825 Alpha virt. eigenvalues -- 1.22567 1.23385 1.24583 1.26474 1.27067 Alpha virt. eigenvalues -- 1.27946 1.28788 1.29282 1.30674 1.30853 Alpha virt. eigenvalues -- 1.32769 1.33387 1.34461 1.35161 1.35636 Alpha virt. eigenvalues -- 1.36219 1.36604 1.37133 1.37380 1.37560 Alpha virt. eigenvalues -- 1.38203 1.39153 1.40105 1.40779 1.42340 Alpha virt. eigenvalues -- 1.43111 1.43219 1.44003 1.45512 1.46768 Alpha virt. eigenvalues -- 1.47012 1.48373 1.49186 1.50130 1.50357 Alpha virt. eigenvalues -- 1.51012 1.52126 1.52321 1.53743 1.54339 Alpha virt. eigenvalues -- 1.55282 1.56698 1.59356 1.60318 1.62465 Alpha virt. eigenvalues -- 1.63257 1.65851 1.66869 1.68016 1.69114 Alpha virt. eigenvalues -- 1.70018 1.73447 1.74745 1.75007 1.75727 Alpha virt. eigenvalues -- 1.76775 1.77104 1.77789 1.78834 1.79603 Alpha virt. eigenvalues -- 1.79899 1.80233 1.81608 1.81818 1.82831 Alpha virt. eigenvalues -- 1.82918 1.84020 1.84963 1.85870 1.86495 Alpha virt. eigenvalues -- 1.86938 1.88362 1.88616 1.89508 1.90478 Alpha virt. eigenvalues -- 1.91405 1.91835 1.92680 1.93334 1.93358 Alpha virt. eigenvalues -- 1.93952 1.94109 1.94944 1.95304 1.96095 Alpha virt. eigenvalues -- 1.96346 1.96832 1.97283 1.97956 1.98528 Alpha virt. eigenvalues -- 2.00264 2.00951 2.02225 2.03106 2.04591 Alpha virt. eigenvalues -- 2.04929 2.06168 2.06464 2.07012 2.07833 Alpha virt. eigenvalues -- 2.09202 2.09842 2.10221 2.11019 2.11275 Alpha virt. eigenvalues -- 2.11805 2.13294 2.14397 2.15142 2.16015 Alpha virt. eigenvalues -- 2.16572 2.18116 2.20508 2.22149 2.22515 Alpha virt. eigenvalues -- 2.22974 2.23877 2.24979 2.26284 2.26583 Alpha virt. eigenvalues -- 2.27292 2.28227 2.28615 2.29280 2.30204 Alpha virt. eigenvalues -- 2.30532 2.31894 2.32074 2.32594 2.33266 Alpha virt. eigenvalues -- 2.34782 2.34992 2.35999 2.36291 2.37001 Alpha virt. eigenvalues -- 2.39031 2.39385 2.40013 2.40282 2.40988 Alpha virt. eigenvalues -- 2.41311 2.43009 2.44145 2.44503 2.45539 Alpha virt. eigenvalues -- 2.47381 2.48420 2.48941 2.49672 2.49955 Alpha virt. eigenvalues -- 2.50663 2.51569 2.52035 2.53132 2.53845 Alpha virt. eigenvalues -- 2.55705 2.56474 2.57350 2.57710 2.58446 Alpha virt. eigenvalues -- 2.59009 2.59779 2.61777 2.62595 2.63167 Alpha virt. eigenvalues -- 2.63747 2.64317 2.65181 2.65448 2.65602 Alpha virt. eigenvalues -- 2.66357 2.68831 2.68898 2.70001 2.70394 Alpha virt. eigenvalues -- 2.71776 2.73087 2.74555 2.75630 2.75707 Alpha virt. eigenvalues -- 2.77571 2.78099 2.79992 2.81549 2.82602 Alpha virt. eigenvalues -- 2.83373 2.83698 2.84769 2.86550 2.88092 Alpha virt. eigenvalues -- 2.89520 2.91098 2.91528 2.93154 2.94702 Alpha virt. eigenvalues -- 2.96425 2.97167 3.02244 3.03873 3.05280 Alpha virt. eigenvalues -- 3.06076 3.07072 3.08537 3.09151 3.13067 Alpha virt. eigenvalues -- 3.14407 3.17552 3.18380 3.19501 3.21629 Alpha virt. eigenvalues -- 3.23320 3.25342 3.26968 3.29560 3.33573 Alpha virt. eigenvalues -- 3.36193 3.36768 3.38654 3.39789 3.45824 Alpha virt. eigenvalues -- 3.47297 3.48383 3.49256 3.49992 3.51650 Alpha virt. eigenvalues -- 3.52709 3.57666 3.59085 3.78304 3.79479 Alpha virt. eigenvalues -- 3.83951 3.95983 4.04528 4.06556 4.06785 Alpha virt. eigenvalues -- 4.10122 4.11689 4.13486 4.15459 4.15878 Alpha virt. eigenvalues -- 4.19267 4.23130 4.25287 4.27609 4.31591 Alpha virt. eigenvalues -- 4.34535 4.38571 4.40914 4.43020 4.44589 Alpha virt. eigenvalues -- 4.46043 4.48164 4.53544 4.64254 4.64955 Alpha virt. eigenvalues -- 4.68766 4.76217 4.87159 4.91508 5.32212 Alpha virt. eigenvalues -- 5.76107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.299836 -0.000067 0.000000 -0.000419 -0.000012 -0.000004 2 F -0.000067 9.101717 0.000000 0.000018 -0.000022 -0.000001 3 F 0.000000 0.000000 9.084142 0.000000 -0.000000 -0.000000 4 O -0.000419 0.000018 0.000000 8.224973 -0.002654 0.002884 5 N -0.000012 -0.000022 -0.000000 -0.002654 6.739015 0.285341 6 N -0.000004 -0.000001 -0.000000 0.002884 0.285341 6.793571 7 N -0.000000 -0.000000 0.000000 -0.000059 -0.076370 -0.065919 8 N -0.081244 -0.000000 0.000000 -0.015034 -0.000028 -0.000032 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000323 -0.116408 0.465585 11 C 0.000000 0.000004 -0.000001 0.000790 0.370648 -0.106827 12 C 0.001377 -0.006705 0.000000 -0.059875 0.244591 -0.055331 13 C 0.001370 0.001818 -0.000032 0.233508 -0.053015 -0.002459 14 C -0.058972 -0.007381 0.000000 -0.047948 0.004019 -0.000012 15 C 0.000670 -0.000108 -0.000000 -0.005975 -0.000092 0.000000 16 C 0.306903 0.000267 -0.000000 -0.010650 0.000055 -0.000052 17 C 0.312804 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084887 0.000000 0.000000 0.000503 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003242 0.000000 0.000000 0.000082 -0.000000 -0.000005 21 C 0.000250 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000057 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000221 -0.060910 0.003599 -0.051122 -0.003582 0.000042 27 C 0.000003 0.002895 -0.038183 -0.008706 0.000900 0.000019 28 C 0.000000 -0.000061 0.288555 0.000752 -0.000012 0.000001 29 C 0.000000 0.002958 -0.043379 -0.000008 0.000011 0.000000 30 C -0.000001 -0.042809 0.003356 -0.000060 -0.000006 0.000000 31 C -0.000025 0.279196 0.000113 0.003023 -0.000965 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005517 -0.049310 33 H -0.000000 -0.000083 -0.000000 0.000027 -0.044268 0.003049 34 H 0.000980 0.000002 0.000000 0.285454 -0.000745 0.003059 35 H -0.001885 0.016095 -0.000000 0.003495 -0.000000 -0.000002 36 H -0.029072 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000059 -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 0.000117 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000785 0.015351 -0.000034 0.000006 42 H -0.000000 -0.000019 -0.000923 0.000000 0.000000 -0.000000 43 H 0.000000 0.000056 -0.000018 0.000000 0.000000 0.000000 44 H 0.000128 0.014597 -0.000000 0.003323 -0.032882 0.002939 45 H -0.000941 0.000123 -0.000000 -0.002084 -0.033832 0.005698 46 H 0.000116 -0.000005 0.000000 0.012000 -0.000002 -0.000000 47 H 0.002659 -0.000002 0.000000 0.000163 0.000001 -0.000000 48 H -0.000246 0.000052 -0.000000 0.000043 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081244 -0.000000 -0.000000 0.000000 0.001377 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006705 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000059 -0.015034 0.000000 0.000323 0.000790 -0.059875 5 N -0.076370 -0.000028 -0.000000 -0.116408 0.370648 0.244591 6 N -0.065919 -0.000032 -0.000000 0.465585 -0.106827 -0.055331 7 N 6.748110 0.000000 0.000000 0.452144 0.509482 0.005913 8 N 0.000000 6.961380 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.727318 -0.000000 -0.000000 0.000000 10 C 0.452144 0.000001 -0.000000 4.717039 -0.126490 0.009158 11 C 0.509482 -0.000003 -0.000000 -0.126490 4.716615 -0.037983 12 C 0.005913 -0.005385 0.000000 0.009158 -0.037983 5.088564 13 C -0.000004 -0.002845 0.000000 0.000241 -0.003888 0.331681 14 C -0.000000 -0.061294 0.000000 0.000005 0.000114 -0.070838 15 C 0.000000 -0.004956 -0.000000 -0.000000 -0.000000 0.005171 16 C -0.000000 0.402923 0.000000 0.000001 -0.000010 -0.008076 17 C 0.000000 -0.102728 -0.000000 0.000000 0.000000 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-0.000041 -0.000030 35 H 0.000002 0.000777 0.000194 0.004801 -0.003181 -0.003400 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000072 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000002 -0.000009 42 H -0.004999 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.521688 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.532636 -0.020819 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020819 0.518374 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.535854 -0.026533 -0.024741 47 H -0.000000 -0.000001 -0.000003 -0.026533 0.553806 -0.026266 48 H -0.000001 -0.000006 -0.000003 -0.024741 -0.026266 0.542960 Mulliken charges: 1 1 S 0.327599 2 F -0.301610 3 F -0.296442 4 O -0.582094 5 N -0.285166 6 N -0.282230 7 N -0.500937 8 N -0.522199 9 N -0.512384 10 C 0.188300 11 C 0.273186 12 C -0.115609 13 C 0.243796 14 C -0.170493 15 C -0.376207 16 C 0.058947 17 C -0.396389 18 C 0.270899 19 C 0.275239 20 C 0.063917 21 C -0.152731 22 C -0.113931 23 C 0.047896 24 C -0.109916 25 C -0.140167 26 C -0.045332 27 C -0.182533 28 C 0.360601 29 C -0.185330 30 C -0.180899 31 C 0.326265 32 H 0.155648 33 H 0.174922 34 H 0.352145 35 H 0.162958 36 H 0.196393 37 H 0.150100 38 H 0.167760 39 H 0.169028 40 H 0.165148 41 H 0.182080 42 H 0.165015 43 H 0.165988 44 H 0.172598 45 H 0.180122 46 H 0.158437 47 H 0.145598 48 H 0.152013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327599 2 F -0.301610 3 F -0.296442 4 O -0.229949 5 N -0.285166 6 N -0.282230 7 N -0.500937 8 N -0.522199 9 N -0.512384 10 C 0.343947 11 C 0.448108 12 C 0.237111 13 C 0.243796 14 C -0.007535 15 C 0.079842 16 C 0.058947 17 C -0.199996 18 C 0.270899 19 C 0.275239 20 C 0.063917 21 C -0.002631 22 C 0.053829 23 C 0.047896 24 C 0.059112 25 C 0.024981 26 C -0.045332 27 C -0.000452 28 C 0.360601 29 C -0.020314 30 C -0.014910 31 C 0.326265 Electronic spatial extent (au): = 99930.0698 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5844 Y= 0.5880 Z= -2.9665 Tot= 10.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.1262 YY= -193.0802 ZZ= -225.6299 XY= -78.6764 XZ= -73.8791 YZ= -7.9888 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1526 YY= 12.1985 ZZ= -20.3511 XY= -78.6764 XZ= -73.8791 YZ= -7.9888 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.7637 YYY= -5013.8496 ZZZ= -3775.7387 XYY= -833.6263 XXY= -1649.2057 XXZ= -1180.0008 XZZ= -846.7533 YZZ= -1541.7444 YYZ= -1202.2993 XYZ= -457.4987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4019.9218 YYYY= -91808.2023 ZZZZ= -56998.9994 XXXY= -2037.7824 XXXZ= -2629.8681 YYYX= -9965.2542 YYYZ= -26903.9641 ZZZX= -10818.9272 ZZZY= -23518.7206 XXYY= -15850.0836 XXZZ= -10508.9053 YYZZ= -21552.2909 XXYZ= -8287.1707 YYXZ= -4161.5977 ZZXY= -4533.8740 N-N= 3.119521604711D+03 E-N=-1.043901052720D+04 KE= 1.781270736646D+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 0.000511058 -0.000314076 0.000301919 2 9 0.000691016 -0.000213019 -0.000316072 3 9 0.001559876 -0.000467477 -0.000838781 4 8 0.001797293 0.000154075 0.000457900 5 7 0.000641397 0.001115690 -0.001159691 6 7 0.000441232 0.000841203 -0.000737719 7 7 0.001451067 0.000041874 0.000721019 8 7 0.001121159 0.000103764 -0.000378837 9 7 0.000492141 -0.000261116 0.000419198 10 6 0.001649810 0.000055787 0.001120447 11 6 -0.002969230 -0.001519124 -0.000242495 12 6 -0.001576534 -0.000534902 -0.000131817 13 6 -0.001197540 0.000305173 -0.000518657 14 6 -0.000039723 0.000281975 0.000040954 15 6 0.000148339 0.000101967 -0.000079537 16 6 -0.000926207 0.000254993 0.000160736 17 6 -0.000093668 -0.000028463 -0.000007824 18 6 -0.000294691 0.000188289 -0.000088735 19 6 -0.000785710 0.000450933 -0.000745233 20 6 -0.000154414 -0.000017368 -0.000126749 21 6 -0.000505853 0.000340248 0.000492129 22 6 -0.000051589 -0.000069285 0.000912864 23 6 -0.000222657 0.000126013 -0.000162280 24 6 0.000983479 -0.000376437 -0.000392144 25 6 0.000239154 -0.000024207 -0.000248730 26 6 -0.000099515 0.000146172 0.000264857 27 6 0.000329167 0.000089136 -0.000175065 28 6 -0.001887150 0.000523748 0.001122235 29 6 0.000302407 -0.000063760 -0.000241326 30 6 -0.000143419 0.000033275 0.000047517 31 6 -0.000485852 0.000165942 0.000223574 32 1 0.000202889 0.000009546 0.000133493 33 1 -0.000150881 -0.000070179 0.000221039 34 1 -0.000862784 -0.000925465 0.000349860 35 1 0.000213126 -0.000211548 0.000110712 36 1 -0.000221382 0.000101538 0.000047982 37 1 0.000131190 -0.000207647 0.000098901 38 1 -0.000305274 0.000132461 -0.000081387 39 1 -0.000088162 0.000029979 -0.000266157 40 1 0.000231366 -0.000174999 0.000046728 41 1 0.000000850 -0.000132258 -0.000270196 42 1 -0.000205439 0.000089395 -0.000037740 43 1 0.000124795 -0.000000845 -0.000135876 44 1 0.000311395 -0.000122258 0.000291505 45 1 -0.000259529 0.000118554 -0.000215297 46 1 -0.000024884 -0.000234854 0.000026613 47 1 0.000107039 0.000197734 0.000017697 48 1 -0.000129158 -0.000030176 -0.000031535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969230 RMS 0.000595155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002592233 RMS 0.000387228 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=-2.43484890D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03227825 RMS(Int)= 0.00023090 Iteration 2 RMS(Cart)= 0.00039770 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00024 0.00000 -0.00080 -0.00080 3.28913 R2 3.24315 -0.00041 0.00000 -0.00127 -0.00127 3.24188 R3 2.56382 -0.00078 0.00000 -0.00146 -0.00146 2.56236 R4 2.53228 0.00182 0.00000 0.00319 0.00319 2.53547 R5 2.64509 0.00134 0.00000 0.00293 0.00293 2.64802 R6 1.84082 0.00079 0.00000 0.00150 0.00150 1.84232 R7 2.55084 0.00102 0.00000 0.00168 0.00168 2.55252 R8 2.54926 -0.00164 0.00000 -0.00310 -0.00310 2.54616 R9 2.72490 0.00133 0.00000 0.00339 0.00339 2.72829 R10 2.49683 0.00019 0.00000 0.00034 0.00034 2.49717 R11 2.56605 0.00015 0.00000 0.00047 0.00047 2.56653 R12 2.49086 0.00259 0.00000 0.00423 0.00423 2.49509 R13 2.46268 0.00039 0.00000 0.00061 0.00061 2.46329 R14 2.60429 0.00028 0.00000 0.00062 0.00062 2.60490 R15 2.19673 0.00070 0.00000 0.00055 0.00055 2.19729 R16 2.04355 0.00024 0.00000 0.00068 0.00068 2.04423 R17 2.04342 -0.00011 0.00000 -0.00030 -0.00030 2.04312 R18 2.93810 -0.00005 0.00000 -0.00018 -0.00018 2.93792 R19 2.06374 -0.00039 0.00000 -0.00112 -0.00112 2.06263 R20 2.06327 -0.00020 0.00000 -0.00057 -0.00057 2.06270 R21 2.96117 -0.00047 0.00000 -0.00180 -0.00180 2.95937 R22 2.88145 0.00040 0.00000 0.00135 0.00135 2.88279 R23 2.89930 0.00001 0.00000 0.00003 0.00003 2.89933 R24 2.84190 -0.00009 0.00000 -0.00030 -0.00030 2.84160 R25 2.06775 -0.00031 0.00000 -0.00091 -0.00091 2.06683 R26 2.06373 0.00011 0.00000 0.00032 0.00032 2.06405 R27 2.06620 -0.00019 0.00000 -0.00057 -0.00057 2.06563 R28 2.06504 0.00002 0.00000 0.00006 0.00006 2.06511 R29 2.59217 0.00013 0.00000 0.00025 0.00025 2.59242 R30 2.04152 0.00013 0.00000 0.00037 0.00037 2.04189 R31 2.77717 -0.00003 0.00000 -0.00009 -0.00009 2.77708 R32 2.70264 -0.00048 0.00000 -0.00116 -0.00116 2.70148 R33 2.64943 0.00063 0.00000 0.00139 0.00139 2.65082 R34 2.64825 0.00073 0.00000 0.00160 0.00160 2.64985 R35 2.61752 -0.00007 0.00000 -0.00013 -0.00013 2.61738 R36 2.05135 -0.00015 0.00000 -0.00044 -0.00044 2.05092 R37 2.64930 0.00058 0.00000 0.00128 0.00128 2.65058 R38 2.05005 -0.00003 0.00000 -0.00009 -0.00009 2.04996 R39 2.64748 0.00048 0.00000 0.00106 0.00106 2.64855 R40 2.61949 -0.00012 0.00000 -0.00026 -0.00026 2.61923 R41 2.05012 0.00001 0.00000 0.00003 0.00003 2.05015 R42 2.04894 -0.00001 0.00000 -0.00004 -0.00004 2.04891 R43 2.63717 0.00037 0.00000 0.00082 0.00082 2.63798 R44 2.63889 0.00007 0.00000 0.00017 0.00017 2.63906 R45 2.62125 -0.00006 0.00000 -0.00013 -0.00013 2.62112 R46 2.04616 -0.00004 0.00000 -0.00011 -0.00011 2.04606 R47 2.62090 -0.00006 0.00000 -0.00014 -0.00014 2.62076 R48 2.62902 -0.00006 0.00000 -0.00015 -0.00015 2.62887 R49 2.04878 0.00004 0.00000 0.00011 0.00011 2.04889 R50 2.61794 0.00016 0.00000 0.00033 0.00033 2.61827 R51 2.04952 -0.00004 0.00000 -0.00011 -0.00011 2.04940 A1 1.56245 0.00019 0.00000 0.00049 0.00050 1.56294 A2 1.86617 -0.00071 0.00000 -0.00442 -0.00442 1.86175 A3 1.91329 -0.00031 0.00000 -0.00171 -0.00171 1.91158 A4 2.10048 0.00101 0.00000 0.00427 0.00427 2.10475 A5 2.26858 -0.00070 0.00000 -0.00254 -0.00254 2.26604 A6 1.78406 0.00133 0.00000 0.00504 0.00505 1.78911 A7 1.78362 0.00058 0.00000 0.00333 0.00333 1.78696 A8 1.96268 -0.00051 0.00000 -0.00182 -0.00182 1.96086 A9 2.01459 -0.00141 0.00000 -0.00581 -0.00581 2.00877 A10 2.11988 0.00070 0.00000 0.00286 0.00286 2.12275 A11 2.14869 0.00071 0.00000 0.00295 0.00295 2.15164 A12 1.92920 -0.00020 0.00000 -0.00085 -0.00085 1.92835 A13 2.14614 -0.00011 0.00000 -0.00091 -0.00091 2.14523 A14 2.20783 0.00031 0.00000 0.00175 0.00175 2.20957 A15 1.96903 -0.00046 0.00000 -0.00186 -0.00187 1.96716 A16 1.90734 -0.00011 0.00000 -0.00247 -0.00247 1.90487 A17 1.85098 0.00040 0.00000 0.00395 0.00395 1.85493 A18 1.92429 0.00034 0.00000 0.00124 0.00123 1.92553 A19 1.91268 0.00003 0.00000 0.00090 0.00090 1.91358 A20 1.89705 -0.00019 0.00000 -0.00171 -0.00171 1.89534 A21 1.92286 0.00005 0.00000 -0.00148 -0.00149 1.92136 A22 1.92479 -0.00040 0.00000 -0.00419 -0.00420 1.92059 A23 1.86721 0.00029 0.00000 0.00424 0.00425 1.87146 A24 1.91051 -0.00010 0.00000 -0.00231 -0.00232 1.90819 A25 1.91273 -0.00019 0.00000 0.00024 0.00024 1.91297 A26 1.92542 0.00036 0.00000 0.00366 0.00366 1.92909 A27 1.94337 0.00026 0.00000 0.00059 0.00058 1.94395 A28 1.93001 -0.00075 0.00000 -0.00589 -0.00589 1.92412 A29 1.88430 0.00024 0.00000 0.00295 0.00295 1.88725 A30 1.91188 0.00032 0.00000 0.00055 0.00055 1.91243 A31 1.90423 -0.00023 0.00000 0.00038 0.00037 1.90461 A32 1.88889 0.00016 0.00000 0.00156 0.00157 1.89045 A33 1.91977 0.00026 0.00000 0.00208 0.00208 1.92185 A34 1.93030 -0.00025 0.00000 -0.00224 -0.00224 1.92806 A35 1.93003 0.00006 0.00000 0.00061 0.00060 1.93064 A36 1.89840 -0.00005 0.00000 -0.00072 -0.00072 1.89769 A37 1.89357 -0.00002 0.00000 0.00120 0.00119 1.89476 A38 1.89092 -0.00000 0.00000 -0.00092 -0.00092 1.89000 A39 1.98123 0.00017 0.00000 0.00078 0.00077 1.98200 A40 2.13488 0.00060 0.00000 0.00242 0.00242 2.13729 A41 2.16682 -0.00077 0.00000 -0.00306 -0.00307 2.16376 A42 1.92858 -0.00013 0.00000 -0.00070 -0.00070 1.92788 A43 2.10936 -0.00014 0.00000 -0.00090 -0.00090 2.10846 A44 2.24486 0.00027 0.00000 0.00166 0.00166 2.24652 A45 1.98976 0.00029 0.00000 0.00125 0.00125 1.99101 A46 2.08812 -0.00012 0.00000 -0.00050 -0.00050 2.08762 A47 2.20517 -0.00017 0.00000 -0.00073 -0.00073 2.20444 A48 2.11742 -0.00024 0.00000 -0.00099 -0.00099 2.11643 A49 2.09288 -0.00007 0.00000 -0.00030 -0.00030 2.09257 A50 2.07288 0.00030 0.00000 0.00130 0.00130 2.07418 A51 2.10968 -0.00019 0.00000 -0.00073 -0.00073 2.10895 A52 2.09592 0.00028 0.00000 0.00157 0.00157 2.09749 A53 2.07737 -0.00010 0.00000 -0.00080 -0.00080 2.07656 A54 2.09280 -0.00033 0.00000 -0.00141 -0.00141 2.09139 A55 2.10224 -0.00018 0.00000 -0.00146 -0.00146 2.10077 A56 2.08810 0.00052 0.00000 0.00288 0.00288 2.09098 A57 2.09549 -0.00028 0.00000 -0.00115 -0.00115 2.09434 A58 2.09905 -0.00044 0.00000 -0.00179 -0.00179 2.09726 A59 2.08864 0.00071 0.00000 0.00294 0.00294 2.09158 A60 2.09396 -0.00049 0.00000 -0.00214 -0.00214 2.09182 A61 2.08830 0.00053 0.00000 0.00285 0.00285 2.09115 A62 2.10092 -0.00004 0.00000 -0.00071 -0.00071 2.10021 A63 2.10833 -0.00001 0.00000 0.00006 0.00006 2.10838 A64 2.07924 0.00030 0.00000 0.00182 0.00182 2.08106 A65 2.09559 -0.00029 0.00000 -0.00188 -0.00188 2.09371 A66 2.09785 0.00047 0.00000 0.00185 0.00184 2.09969 A67 2.14187 -0.00014 0.00000 -0.00058 -0.00058 2.14129 A68 2.04331 -0.00033 0.00000 -0.00124 -0.00124 2.04207 A69 2.09565 0.00000 0.00000 0.00005 0.00005 2.09569 A70 2.08370 0.00023 0.00000 0.00144 0.00144 2.08513 A71 2.10382 -0.00023 0.00000 -0.00146 -0.00146 2.10236 A72 2.07330 -0.00031 0.00000 -0.00122 -0.00122 2.07208 A73 2.07598 0.00003 0.00000 0.00015 0.00015 2.07613 A74 2.13390 0.00028 0.00000 0.00108 0.00108 2.13498 A75 2.06467 -0.00019 0.00000 -0.00094 -0.00094 2.06373 A76 2.09623 0.00032 0.00000 0.00189 0.00189 2.09812 A77 2.12229 -0.00013 0.00000 -0.00095 -0.00095 2.12134 A78 2.08201 0.00003 0.00000 0.00012 0.00012 2.08213 A79 2.12203 -0.00020 0.00000 -0.00120 -0.00120 2.12083 A80 2.07914 0.00017 0.00000 0.00108 0.00108 2.08023 A81 2.08501 -0.00023 0.00000 -0.00094 -0.00094 2.08407 A82 2.05134 0.00001 0.00000 0.00000 0.00000 2.05134 A83 2.14683 0.00022 0.00000 0.00094 0.00094 2.14777 A84 3.13970 0.00004 0.00000 0.00232 0.00232 3.14203 A85 3.14462 -0.00007 0.00000 -0.00381 -0.00381 3.14081 D1 -0.00051 -0.00002 0.00000 -0.00173 -0.00174 -0.00224 D2 3.11788 0.00005 0.00000 0.00457 0.00458 3.12246 D3 0.00734 0.00001 0.00000 0.00111 0.00111 0.00845 D4 -3.10684 -0.00004 0.00000 -0.00138 -0.00138 -3.10822 D5 1.18463 0.00046 0.00000 0.03049 0.03050 1.21512 D6 -0.92626 0.00082 0.00000 0.03706 0.03706 -0.88921 D7 -3.02059 0.00044 0.00000 0.03246 0.03246 -2.98813 D8 0.00424 -0.00000 0.00000 -0.00036 -0.00036 0.00388 D9 3.10604 -0.00002 0.00000 0.00017 0.00017 3.10621 D10 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-0.00098 -0.00098 0.01155 D29 3.13718 0.00002 0.00000 0.00048 0.00048 3.13766 D30 0.87210 0.00050 0.00000 0.03997 0.03997 0.91207 D31 2.99152 -0.00003 0.00000 0.03233 0.03233 3.02385 D32 -1.17788 0.00023 0.00000 0.03554 0.03554 -1.14234 D33 3.00990 0.00028 0.00000 0.03638 0.03638 3.04628 D34 -1.15386 -0.00025 0.00000 0.02874 0.02874 -1.12513 D35 0.95993 0.00001 0.00000 0.03194 0.03194 0.99187 D36 -1.18590 0.00027 0.00000 0.03560 0.03560 -1.15030 D37 0.93352 -0.00026 0.00000 0.02796 0.02796 0.96148 D38 3.04731 0.00000 0.00000 0.03116 0.03116 3.07848 D39 -1.03546 -0.00023 0.00000 -0.01003 -0.01002 -1.04548 D40 1.09441 -0.00017 0.00000 -0.01302 -0.01301 1.08140 D41 -3.12537 -0.00026 0.00000 -0.01271 -0.01271 -3.13807 D42 3.12948 0.00003 0.00000 -0.00401 -0.00402 3.12546 D43 -1.02384 0.00009 0.00000 -0.00700 -0.00700 -1.03084 D44 1.03957 0.00000 0.00000 -0.00669 -0.00670 1.03287 D45 1.02339 0.00010 0.00000 -0.00513 -0.00514 1.01826 D46 -3.12993 0.00016 0.00000 -0.00812 -0.00812 -3.13805 D47 -1.06652 0.00007 0.00000 -0.00782 -0.00782 -1.07434 D48 -0.02646 0.00001 0.00000 0.01682 0.01682 -0.00964 D49 3.13485 -0.00001 0.00000 0.01526 0.01526 -3.13308 D50 2.05804 0.00014 0.00000 0.01764 0.01764 2.07568 D51 -1.06383 0.00012 0.00000 0.01608 0.01608 -1.04775 D52 -2.12039 0.00011 0.00000 0.01724 0.01724 -2.10315 D53 1.04093 0.00009 0.00000 0.01568 0.01568 1.05660 D54 0.99931 -0.00020 0.00000 0.00155 0.00155 1.00086 D55 3.09667 -0.00025 0.00000 0.00056 0.00056 3.09723 D56 -1.09185 -0.00038 0.00000 -0.00166 -0.00166 -1.09351 D57 -1.14101 0.00036 0.00000 0.00823 0.00823 -1.13278 D58 0.95634 0.00030 0.00000 0.00724 0.00724 0.96358 D59 3.05101 0.00018 0.00000 0.00502 0.00502 3.05603 D60 3.07737 0.00012 0.00000 0.00579 0.00579 3.08316 D61 -1.10847 0.00006 0.00000 0.00480 0.00480 -1.10366 D62 0.98620 -0.00007 0.00000 0.00259 0.00259 0.98878 D63 2.35453 0.00006 0.00000 0.01545 0.01545 2.36997 D64 -0.81278 0.00015 0.00000 0.02250 0.02249 -0.79028 D65 -1.78041 0.00010 0.00000 0.01262 0.01263 -1.76778 D66 1.33547 0.00019 0.00000 0.01968 0.01968 1.35515 D67 0.29392 0.00010 0.00000 0.01431 0.01431 0.30823 D68 -2.87338 0.00019 0.00000 0.02136 0.02136 -2.85202 D69 -0.01264 -0.00001 0.00000 -0.00035 -0.00036 -0.01300 D70 -3.13596 -0.00003 0.00000 -0.00193 -0.00194 -3.13789 D71 3.09882 0.00004 0.00000 0.00233 0.00234 3.10116 D72 -0.02449 0.00002 0.00000 0.00075 0.00076 -0.02373 D73 2.85707 0.00001 0.00000 0.00107 0.00107 2.85814 D74 -0.28821 0.00003 0.00000 0.00214 0.00214 -0.28607 D75 -0.30373 0.00003 0.00000 0.00274 0.00274 -0.30099 D76 2.83417 0.00005 0.00000 0.00382 0.00382 2.83799 D77 3.12519 0.00003 0.00000 0.00144 0.00144 3.12663 D78 -0.03912 0.00007 0.00000 0.00353 0.00353 -0.03559 D79 -0.01275 0.00001 0.00000 0.00038 0.00038 -0.01237 D80 3.10612 0.00005 0.00000 0.00247 0.00247 3.10859 D81 -3.12825 -0.00003 0.00000 -0.00166 -0.00166 -3.12991 D82 0.00643 -0.00005 0.00000 -0.00225 -0.00225 0.00418 D83 0.00974 -0.00001 0.00000 -0.00062 -0.00062 0.00913 D84 -3.13876 -0.00003 0.00000 -0.00121 -0.00121 -3.13997 D85 0.00640 0.00001 0.00000 0.00029 0.00029 0.00668 D86 3.13742 0.00002 0.00000 0.00090 0.00090 3.13832 D87 -3.11272 -0.00004 0.00000 -0.00181 -0.00181 -3.11452 D88 0.01831 -0.00003 0.00000 -0.00120 -0.00120 0.01711 D89 3.14157 -0.00001 0.00000 -0.00061 -0.00061 3.14096 D90 0.00312 -0.00002 0.00000 -0.00073 -0.00073 0.00239 D91 0.01045 -0.00002 0.00000 -0.00119 -0.00119 0.00926 D92 -3.12799 -0.00003 0.00000 -0.00131 -0.00131 -3.12930 D93 3.13867 0.00001 0.00000 0.00037 0.00037 3.13904 D94 -0.00060 0.00003 0.00000 0.00129 0.00129 0.00069 D95 -0.00608 0.00001 0.00000 0.00050 0.00050 -0.00558 D96 3.13784 0.00003 0.00000 0.00141 0.00141 3.13925 D97 -0.00044 0.00000 0.00000 0.00018 0.00018 -0.00025 D98 -3.13505 0.00002 0.00000 0.00076 0.00076 -3.13429 D99 3.13881 -0.00002 0.00000 -0.00073 -0.00073 3.13808 D100 0.00419 -0.00000 0.00000 -0.00015 -0.00015 0.00404 D101 -3.12465 -0.00002 0.00000 -0.00141 -0.00142 -3.12606 D102 0.00978 0.00007 0.00000 0.00265 0.00265 0.01242 D103 -0.00169 -0.00000 0.00000 0.00007 0.00007 -0.00162 D104 3.13274 0.00009 0.00000 0.00413 0.00413 3.13686 D105 -0.01481 0.00005 0.00000 0.00239 0.00239 -0.01241 D106 3.12358 0.00003 0.00000 0.00136 0.00136 3.12494 D107 -3.13726 0.00002 0.00000 0.00085 0.00085 -3.13641 D108 0.00113 -0.00000 0.00000 -0.00019 -0.00019 0.00095 D109 -3.14030 -0.00001 0.00000 -0.00050 -0.00050 -3.14080 D110 0.00112 0.00000 0.00000 0.00007 0.00007 0.00119 D111 0.00855 -0.00010 0.00000 -0.00462 -0.00461 0.00393 D112 -3.13322 -0.00009 0.00000 -0.00405 -0.00405 -3.13727 D113 3.14153 0.00001 0.00000 0.00048 0.00049 -3.14117 D114 -0.00172 0.00002 0.00000 0.00094 0.00094 -0.00079 D115 0.00011 -0.00000 0.00000 -0.00008 -0.00008 0.00003 D116 3.14004 0.00001 0.00000 0.00037 0.00037 3.14042 D117 -0.00069 -0.00000 0.00000 -0.00004 -0.00004 -0.00073 D118 -3.14108 -0.00001 0.00000 -0.00035 -0.00035 -3.14143 D119 -3.14060 -0.00001 0.00000 -0.00050 -0.00050 -3.14109 D120 0.00220 -0.00002 0.00000 -0.00081 -0.00081 0.00139 D121 3.13851 -0.00002 0.00000 -0.00084 -0.00084 3.13767 D122 0.00006 0.00000 0.00000 0.00018 0.00018 0.00023 D123 -0.00426 -0.00001 0.00000 -0.00054 -0.00054 -0.00480 D124 3.14047 0.00001 0.00000 0.00048 0.00048 3.14095 Item Value Threshold Converged? Maximum Force 0.002592 0.000002 NO RMS Force 0.000387 0.000001 NO Maximum Displacement 0.124763 0.000006 NO RMS Displacement 0.032292 0.000004 NO Predicted change in Energy=-1.240126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974796 7.946016 6.677116 2 9 0 -2.001090 10.837600 2.805882 3 9 0 2.362968 9.374962 -0.061569 4 8 0 1.068972 8.411916 4.453435 5 7 0 1.109298 11.178800 5.107592 6 7 0 2.089964 10.905532 5.995344 7 7 0 2.730918 12.561509 4.595338 8 7 0 -0.487877 7.380262 6.483371 9 7 0 3.779696 4.254977 11.985834 10 6 0 3.036673 11.759480 5.647871 11 6 0 1.511571 12.164135 4.281339 12 6 0 -0.118822 10.419783 5.112628 13 6 0 -0.064992 9.184747 4.169856 14 6 0 -1.361041 8.327431 4.364070 15 6 0 -1.367302 7.105130 3.436763 16 6 0 -1.476773 7.875804 5.793680 17 6 0 -2.188158 7.260659 8.038929 18 6 0 -0.864131 7.031227 7.762724 19 6 0 2.993139 4.728925 11.272604 20 6 0 0.127823 6.450610 8.678441 21 6 0 -0.103303 6.393462 10.060841 22 6 0 0.830131 5.828334 10.913908 23 6 0 2.026857 5.312307 10.395330 24 6 0 2.273391 5.373691 9.016998 25 6 0 1.330722 5.937964 8.171973 26 6 0 0.056275 9.650684 2.722316 27 6 0 1.168660 9.293598 1.958251 28 6 0 1.282958 9.735187 0.648363 29 6 0 0.321525 10.534886 0.048809 30 6 0 -0.791951 10.899968 0.798578 31 6 0 -0.903693 10.456607 2.106492 32 1 0 3.978556 11.808594 6.177636 33 1 0 0.890616 12.555136 3.487320 34 1 0 0.917912 8.003185 5.325545 35 1 0 -2.224107 8.957841 4.131849 36 1 0 -2.736685 7.045727 8.944718 37 1 0 -1.013166 6.811406 10.479586 38 1 0 0.644913 5.790869 11.982114 39 1 0 3.200117 4.976405 8.616581 40 1 0 1.516651 5.980230 7.104637 41 1 0 1.939734 8.673316 2.397560 42 1 0 0.446201 10.861522 -0.977501 43 1 0 -1.575814 11.523445 0.382683 44 1 0 -0.945612 11.074936 4.832352 45 1 0 -0.270086 10.089329 6.141884 46 1 0 -0.479415 6.494312 3.614438 47 1 0 -2.255529 6.493797 3.616106 48 1 0 -1.371254 7.416769 2.389340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929078 0.000000 3 F 8.714556 5.422784 0.000000 4 O 4.638305 4.245427 4.794492 0.000000 5 N 5.440048 3.884431 5.616561 2.843448 0.000000 6 N 5.905534 5.187871 6.253269 3.104517 1.350735 7 N 7.628352 5.344709 5.654756 4.472285 2.191789 8 N 2.557807 5.269433 7.412314 2.758392 4.344264 9 N 9.350370 12.689363 13.166674 9.020266 10.118329 10 C 7.193025 5.857117 6.223947 4.062599 2.084193 11 C 6.607553 4.034285 5.231178 3.782151 1.347368 12 C 4.089466 3.006423 5.832945 2.424236 1.443750 13 C 4.035810 2.888049 4.882226 1.401270 2.496909 14 C 2.846026 3.023005 5.878082 2.433122 3.845219 15 C 3.713624 3.838102 5.595121 2.945631 5.051733 16 C 1.740535 4.239584 7.160658 2.926514 4.250678 17 C 1.715531 6.341473 9.528961 4.978961 5.900660 18 C 2.543677 6.352278 8.782188 4.073645 5.305329 19 C 8.190508 11.573401 12.265653 7.985480 9.119052 20 C 3.983438 7.633145 9.483432 4.752174 6.005834 21 C 4.701648 8.717018 10.836745 6.073828 6.993179 22 C 6.075562 9.942266 11.635690 6.962015 7.900553 23 C 6.765949 10.215328 11.223407 6.769877 7.950964 24 C 6.295663 9.311469 9.921622 5.613158 7.094918 25 C 4.980397 7.993894 8.981632 4.473978 6.075017 26 C 5.266282 2.376658 3.625861 2.357302 3.022175 27 C 6.422763 3.626256 2.347907 2.648254 3.670948 28 C 7.594436 4.081075 1.341711 4.034280 4.690299 29 C 7.842348 3.617682 2.350553 4.946353 5.160087 30 C 6.931655 2.344179 3.608187 4.797022 4.718061 31 C 5.610983 1.355943 4.067127 3.685147 3.685146 32 H 7.969824 6.933089 6.889149 4.793326 3.126383 33 H 6.808833 3.431655 4.987579 4.258106 2.137149 34 H 4.121066 4.785727 5.743776 0.974914 3.188835 35 H 2.840019 2.311151 6.228965 3.353479 4.122661 36 H 2.451374 7.252910 10.608723 6.043271 6.826231 37 H 4.426523 8.721924 11.361604 6.573539 7.241361 38 H 6.774213 10.801577 12.682577 7.983152 8.746686 39 H 7.121072 9.755531 9.765163 5.803128 7.426590 40 H 4.921400 7.378877 7.974645 3.625242 5.583839 41 H 6.557146 4.514526 2.592056 2.247928 3.783035 42 H 8.876742 4.505973 2.592834 5.990282 6.129333 43 H 7.373943 2.554043 4.508586 5.766067 5.445491 44 H 4.160634 2.297160 6.147120 3.360626 2.075862 45 H 3.492237 3.832127 6.776882 2.730870 2.039463 46 H 4.208843 4.672623 5.467204 2.603578 5.167006 47 H 3.463533 4.426039 6.569393 3.928435 5.957839 48 H 4.608304 3.503182 4.877079 3.347463 5.262596 6 7 8 9 10 6 N 0.000000 7 N 2.261217 0.000000 8 N 4.394424 6.385189 0.000000 9 N 9.108845 11.167715 7.632607 0.000000 10 C 1.321447 1.358147 5.683138 9.850860 0.000000 11 C 2.203732 1.320344 5.633132 11.272020 2.087364 12 C 2.427731 3.602166 3.354672 10.022188 3.469643 13 C 3.307165 4.404619 2.964346 10.008685 4.293495 14 C 4.606201 5.892795 2.480117 10.055016 5.724245 15 C 5.739519 6.921689 3.182908 10.377937 6.778418 16 C 4.684179 6.410657 1.303515 8.892898 5.956122 17 C 5.980273 8.009659 2.307600 7.760636 7.297630 18 C 5.182716 7.317154 1.378455 6.863479 6.484231 19 C 8.174085 10.295825 6.487203 1.162754 9.003789 20 C 5.558357 7.796853 2.462046 5.394055 6.769775 21 C 6.457358 8.714893 3.730947 4.832846 7.624166 22 C 7.180348 9.427247 4.875991 3.510614 8.232768 23 C 7.116742 9.310561 5.089572 2.592315 8.069952 24 C 6.305974 8.451340 4.250905 3.512045 7.260297 25 C 5.476394 7.656646 2.870349 4.834817 6.570495 26 C 4.052560 4.374338 4.426788 11.348581 4.678532 27 C 4.443563 4.480416 5.184755 11.522051 4.814908 28 C 5.532737 5.065896 6.536731 12.837627 5.671716 29 C 6.214984 5.530217 7.211822 13.924395 6.342014 30 C 5.942377 5.439367 6.693105 13.791685 6.238009 31 C 4.928152 4.882147 5.365992 12.569636 5.455760 32 H 2.101317 2.151081 6.297033 9.530575 1.081761 33 H 3.232617 2.148128 6.136440 12.225555 3.147476 34 H 3.200930 4.959690 1.924795 8.160779 4.324673 35 H 5.086976 6.144390 3.321582 10.947496 6.150066 36 H 6.847879 8.901441 3.350713 7.713618 8.149867 37 H 6.819070 9.039150 4.070535 5.636988 8.014368 38 H 8.005584 10.235109 5.834857 3.490822 9.025933 39 H 6.577071 8.597927 4.891873 3.494029 7.406082 40 H 5.081124 7.147326 2.522735 5.650130 6.150802 41 H 4.236674 4.535885 4.925356 10.716445 4.614348 42 H 7.164109 6.258308 8.285909 14.926711 7.170246 43 H 6.732140 6.113263 7.454393 14.701879 7.003781 44 H 3.255145 3.972776 4.072591 10.955030 4.122167 45 H 2.501499 4.184436 2.739177 9.197399 3.737393 46 H 5.632875 6.933923 3.002625 9.655823 6.649790 47 H 6.633813 7.914586 3.483048 10.558816 7.737110 48 H 6.095471 6.939928 4.188410 11.341160 6.993353 11 12 13 14 15 11 C 0.000000 12 C 2.528238 0.000000 13 C 3.372645 1.554681 0.000000 14 C 4.793646 2.545856 1.566031 0.000000 15 C 5.881730 3.918437 2.560906 1.534261 0.000000 16 C 5.441246 2.963054 2.518583 1.503710 2.482131 17 C 7.200802 4.777599 4.814527 3.914934 4.677384 18 C 6.641592 4.365869 4.264384 3.671228 4.355753 19 C 10.312864 8.945137 8.924995 8.923898 9.276863 20 C 7.341228 5.341366 5.276364 4.934872 5.489898 21 C 8.325331 6.379367 6.518930 6.146165 6.781045 22 C 9.197702 7.459006 7.586105 7.344869 7.897254 23 C 9.197497 7.654880 7.624181 7.546185 7.947086 24 C 8.313662 6.813945 6.594465 6.601774 6.884152 25 C 7.344042 5.616714 5.339153 5.239777 5.573493 26 C 3.296343 2.517095 1.525508 2.540697 3.002807 27 C 3.708681 3.588314 2.534747 3.622269 3.661488 28 C 4.376137 4.728987 3.810626 4.772734 4.660070 29 C 4.688814 5.084232 4.353768 5.130825 5.108189 30 C 4.362793 4.392574 3.851749 4.433344 4.657450 31 C 3.671391 3.107126 2.564863 3.136753 3.635513 32 H 3.131831 4.455507 5.221689 6.627126 7.629754 33 H 1.081172 2.867111 3.569113 4.869511 5.899434 34 H 4.330855 2.638200 1.922968 2.494633 3.097773 35 H 4.925238 2.744345 2.171339 1.093722 2.156338 36 H 8.123600 5.737802 5.874748 4.951515 5.675941 37 H 8.569963 6.528742 6.807677 6.310220 7.057835 38 H 10.033521 8.318653 8.547149 8.276025 8.876898 39 H 8.562066 7.274848 6.938619 7.079363 7.226569 40 H 6.797920 5.133469 4.624225 4.615318 4.799570 41 H 3.989708 3.828759 2.724246 3.857708 3.804686 42 H 5.521523 6.132214 5.437663 6.182243 6.073303 43 H 5.014175 5.070826 4.700508 5.109998 5.375165 44 H 2.743669 1.091495 2.187970 2.817916 4.229048 45 H 3.307680 1.091535 2.179273 2.730401 4.174567 46 H 6.046129 4.217099 2.778250 2.167841 1.092250 47 H 6.840052 4.713646 3.513730 2.172964 1.093087 48 H 5.867524 4.242992 2.828834 2.174619 1.092808 16 17 18 19 20 16 C 0.000000 17 C 2.434259 0.000000 18 C 2.228403 1.371851 0.000000 19 C 7.739610 6.611518 5.700735 0.000000 20 C 3.595519 2.535532 1.469566 4.231302 0.000000 21 C 4.721486 3.030970 2.503387 3.718468 1.402753 22 C 5.977515 4.407622 3.774578 2.452746 2.424413 23 C 6.326304 5.207212 4.271195 1.429561 2.801745 24 C 5.542029 4.941932 3.763598 2.453877 2.424426 25 C 4.158549 3.761614 2.485978 3.720123 1.402242 26 C 3.864416 6.246285 5.754513 10.293507 6.761732 27 C 4.870212 7.237107 6.553051 10.531958 7.370677 28 C 6.127618 8.531846 7.907941 11.868524 8.752425 29 C 6.580891 8.992279 8.554875 12.915892 9.549313 30 C 5.879250 8.222934 7.966913 12.732395 9.095879 31 C 4.536994 6.859864 6.612697 11.489527 7.765472 32 H 6.736087 7.885207 6.984795 8.777896 7.056214 33 H 5.728872 7.630694 7.202208 11.237474 8.049524 34 H 2.443336 4.190640 3.171785 7.098933 3.778444 35 H 2.119196 4.259929 4.329507 9.802743 5.699937 36 H 3.493630 1.080524 2.214448 6.604355 2.937767 37 H 4.827587 2.745768 2.729811 4.584330 2.162441 38 H 6.866238 5.072996 4.649618 2.673068 3.408357 39 H 6.184545 5.880902 4.633517 2.675545 3.408240 40 H 3.777882 4.029641 2.684361 4.595403 2.151037 41 H 4.882845 7.131629 6.272408 9.769047 6.904557 42 H 7.645994 10.059924 9.632221 13.934156 10.620486 43 H 6.526406 8.784328 8.668998 13.624654 9.871962 44 H 3.382414 5.135636 4.994527 9.862173 6.109750 45 H 2.545002 3.908856 3.511695 8.105976 4.453395 46 H 2.766286 4.804498 4.200543 8.592015 5.100468 47 H 2.694110 4.489318 4.406729 9.449087 5.595486 48 H 3.436768 5.710477 5.411014 10.255964 6.537085 21 22 23 24 25 21 C 0.000000 22 C 1.385060 0.000000 23 C 2.412128 1.402626 0.000000 24 C 2.788945 2.426513 1.401551 0.000000 25 C 2.414897 2.789412 2.412336 1.386036 0.000000 26 C 8.030499 9.072563 9.032156 7.926620 6.716194 27 C 8.699463 9.608666 9.368644 8.149357 7.063773 28 C 10.083829 10.993179 10.729334 9.488818 8.427686 29 C 10.843093 11.851611 11.714691 10.529774 9.388076 30 C 10.323389 11.431209 11.457106 10.367183 9.137515 31 C 8.967801 10.099388 10.186107 9.147950 7.886749 32 H 7.814379 8.252779 7.987479 7.237233 6.741862 33 H 9.064508 10.020367 10.073243 9.168564 8.119522 34 H 5.104617 5.997290 5.845793 4.730580 3.540861 35 H 6.799030 8.069605 8.401893 7.545748 6.170824 36 H 2.933579 4.252286 5.272604 5.282215 4.285799 37 H 1.085299 2.133732 3.390595 3.873970 3.403202 38 H 2.148077 1.084792 2.157933 3.408503 3.874164 39 H 3.873826 3.408861 2.157155 1.084893 2.148700 40 H 3.396198 3.873620 3.396335 2.144219 1.084234 41 H 8.252128 9.047283 8.675730 7.403770 6.418481 42 H 11.921012 12.918437 12.752786 11.547508 10.427688 43 H 11.052229 12.211862 12.321143 11.277733 10.015917 44 H 7.068436 8.225899 8.543429 7.770292 6.536302 45 H 5.389386 6.491439 6.796153 6.080526 4.890571 46 H 6.458153 7.445851 7.325232 6.166149 4.935306 47 H 6.795348 7.951230 8.105098 7.136903 5.824609 48 H 7.842626 8.946367 8.948284 7.834760 6.551823 26 27 28 29 30 26 C 0.000000 27 C 1.395960 0.000000 28 C 2.411052 1.387037 0.000000 29 C 2.828393 2.429897 1.386844 0.000000 30 C 2.445601 2.787339 2.384225 1.391139 0.000000 31 C 1.396528 2.381011 2.725442 2.396110 1.385530 32 H 5.655095 5.658969 6.491389 7.249739 7.246903 33 H 3.117243 3.612893 4.020662 4.028477 3.577702 34 H 3.198980 3.614791 5.000913 5.882953 5.639895 35 H 2.768928 4.043282 5.003843 5.063450 4.115048 36 H 7.301008 8.313565 9.603137 10.033149 9.219369 37 H 8.329492 9.139737 10.510644 11.155573 10.511289 38 H 10.049305 10.631146 12.017432 12.845779 12.378972 39 H 8.153219 8.191357 9.477025 10.610830 10.589919 40 H 5.899971 6.130644 7.472468 8.482801 8.324652 41 H 2.146656 1.082727 2.149097 3.405976 3.869991 42 H 3.912393 3.405726 2.147610 1.084227 2.165400 43 H 3.412453 3.871275 3.382460 2.165321 1.084497 44 H 2.735787 3.987954 4.926177 4.977909 4.040490 45 H 3.463000 4.495105 5.719802 6.137922 5.429585 46 H 3.323481 3.646246 4.733585 5.448069 5.237991 47 H 4.013631 4.723604 5.642251 5.974714 5.430917 48 H 2.671908 3.187396 3.930764 4.250440 3.872828 31 32 33 34 35 31 C 0.000000 32 H 6.499110 0.000000 33 H 3.087079 4.162991 0.000000 34 H 4.438449 4.957292 4.909184 0.000000 35 H 2.844620 7.126364 4.801818 3.494076 0.000000 36 H 7.858454 8.685396 8.561198 5.231751 5.204097 37 H 9.132808 8.270185 9.246979 5.631477 6.809356 38 H 11.031555 9.001009 10.861732 7.019884 8.937989 39 H 9.447493 7.296110 9.438235 5.020037 8.086215 40 H 7.132844 6.394539 7.530358 2.759710 5.630000 41 H 3.368965 5.317494 4.166144 3.172742 4.519545 42 H 3.390750 8.035575 4.795879 6.936930 6.071244 43 H 2.135745 8.032049 4.097125 6.560701 4.588993 44 H 2.795425 5.157080 2.715114 3.626516 2.570476 45 H 4.101309 4.583460 3.804490 2.535695 3.023030 46 H 4.260715 7.394936 6.215041 2.675277 3.062782 47 H 4.450872 8.583257 6.830421 3.907833 2.517635 48 H 3.088565 7.890487 5.720528 3.769014 2.477619 36 37 38 39 40 36 H 0.000000 37 H 2.319751 0.000000 38 H 4.715469 2.459332 0.000000 39 H 6.295665 4.958807 4.303398 0.000000 40 H 4.755213 4.298966 4.958384 2.475419 0.000000 41 H 8.208728 8.803719 10.092014 7.343837 5.439511 42 H 11.096913 12.239201 13.917710 11.587281 9.502306 43 H 9.731702 11.156493 13.127866 11.552936 9.245282 44 H 6.029429 7.076263 9.031624 8.288519 6.097708 45 H 4.817002 5.487495 7.309054 6.656458 4.583014 46 H 5.814741 6.893162 8.472128 6.392529 4.053399 47 H 5.378684 6.982241 8.882385 7.554555 5.163616 48 H 6.706344 8.120761 9.936287 8.101317 5.712938 41 42 43 44 45 41 H 0.000000 42 H 4.290679 0.000000 43 H 4.953993 2.525230 0.000000 44 H 4.474508 5.978051 4.516400 0.000000 45 H 4.572566 7.196874 6.077007 1.772746 0.000000 46 H 3.475792 6.404311 6.077706 4.762643 4.399540 47 H 4.882150 6.890399 6.017840 4.917516 4.821762 48 H 3.541415 5.148310 4.575294 4.419465 4.736743 46 47 48 46 H 0.000000 47 H 1.776115 0.000000 48 H 1.774026 1.771658 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305067 0.0725463 0.0656170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6794211232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.021611 -0.009420 0.012600 Rot= 1.000000 0.000392 0.000247 -0.000398 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3134 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3111 1485. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20030938 A.U. after 10 cycles NFock= 10 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 0.000478785 -0.000242893 -0.000287971 2 9 -0.000072017 -0.000342585 -0.000088813 3 9 0.000442955 -0.000164308 -0.000244063 4 8 0.001386961 0.001289822 -0.001696453 5 7 0.001598699 0.000344293 0.000646396 6 7 -0.000263298 -0.000734889 0.000723051 7 7 0.000399967 0.000798515 -0.000402291 8 7 -0.000530669 -0.000587810 0.000578557 9 7 -0.000056753 -0.000093915 0.000068043 10 6 -0.001454188 -0.000099072 -0.000898768 11 6 -0.000000921 -0.000214523 0.000298658 12 6 -0.000195026 -0.000104784 -0.000252585 13 6 -0.000138172 0.000144403 0.000131154 14 6 0.000334719 0.000018173 -0.000306786 15 6 -0.000159049 -0.000003823 -0.000045021 16 6 -0.001362161 0.000673498 0.000085508 17 6 0.000277575 0.000014438 -0.000095062 18 6 0.000091844 -0.000159906 0.000477116 19 6 0.000206549 0.000141012 -0.000074980 20 6 0.000139718 -0.000073578 0.000002675 21 6 -0.000077366 0.000055277 -0.000179839 22 6 0.000237436 -0.000131618 0.000062448 23 6 -0.000294213 0.000035874 -0.000020324 24 6 0.000198205 -0.000129985 0.000156103 25 6 -0.000286978 0.000170884 0.000041731 26 6 -0.000025952 -0.000243328 0.000159445 27 6 -0.000080517 -0.000134443 0.000058491 28 6 -0.000672632 0.000250695 0.000481640 29 6 0.000263628 -0.000089408 -0.000176773 30 6 -0.000068240 -0.000013455 0.000077637 31 6 -0.000196088 -0.000019112 0.000098029 32 1 -0.000133105 -0.000038603 -0.000055065 33 1 0.000169987 0.000137736 0.000035161 34 1 -0.000367031 -0.000682205 0.000922169 35 1 -0.000086732 0.000105865 -0.000111536 36 1 -0.000005262 0.000035941 -0.000064650 37 1 0.000014260 -0.000028782 -0.000007604 38 1 0.000003436 0.000002228 -0.000047548 39 1 -0.000057092 0.000023948 0.000019369 40 1 0.000065730 -0.000068576 0.000032283 41 1 0.000054142 -0.000013883 0.000028752 42 1 -0.000062948 0.000024111 0.000031656 43 1 0.000022441 0.000004511 -0.000030597 44 1 0.000233497 0.000169235 -0.000003100 45 1 0.000123884 0.000010106 -0.000142403 46 1 -0.000034653 -0.000000753 -0.000016006 47 1 -0.000054184 -0.000060893 -0.000008569 48 1 -0.000009170 0.000026565 0.000040734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696453 RMS 0.000397798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394156 RMS 0.000315470 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= -6.34D-05 DEPred=-1.24D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1234D-01 Trust test= 5.11D-01 RLast= 1.37D-01 DXMaxT set to 4.12D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00247 0.00313 0.00500 0.00734 Eigenvalues --- 0.01089 0.01167 0.01268 0.01350 0.01480 Eigenvalues --- 0.01690 0.01694 0.01704 0.01711 0.01791 Eigenvalues --- 0.01992 0.02065 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02203 Eigenvalues --- 0.02204 0.02210 0.02222 0.02232 0.02234 Eigenvalues --- 0.02246 0.02256 0.02261 0.02261 0.02346 Eigenvalues --- 0.02458 0.02509 0.02544 0.04170 0.04356 Eigenvalues --- 0.04657 0.05144 0.05391 0.05572 0.05611 Eigenvalues --- 0.05830 0.06443 0.07218 0.09573 0.12763 Eigenvalues --- 0.15420 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 0.16005 0.16417 Eigenvalues --- 0.17280 0.17620 0.18456 0.21986 0.22099 Eigenvalues --- 0.22372 0.22864 0.23430 0.23530 0.23674 Eigenvalues --- 0.23810 0.24522 0.24562 0.24725 0.24992 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25971 0.27239 0.29017 0.29108 Eigenvalues --- 0.30445 0.31130 0.33031 0.33665 0.34395 Eigenvalues --- 0.34489 0.34517 0.34536 0.34579 0.34709 Eigenvalues --- 0.35330 0.35414 0.35420 0.35449 0.35485 Eigenvalues --- 0.35499 0.35665 0.35791 0.35827 0.35910 Eigenvalues --- 0.36012 0.38766 0.40978 0.41601 0.42338 Eigenvalues --- 0.42859 0.43074 0.44934 0.45362 0.45583 Eigenvalues --- 0.46623 0.46626 0.46874 0.46887 0.47447 Eigenvalues --- 0.47688 0.48013 0.48129 0.48886 0.51784 Eigenvalues --- 0.52309 0.53613 0.54190 0.56456 0.58952 Eigenvalues --- 0.61978 0.63866 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.60899233D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90623 0.09377 Iteration 1 RMS(Cart)= 0.03132729 RMS(Int)= 0.00021609 Iteration 2 RMS(Cart)= 0.00036803 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28913 -0.00053 0.00007 -0.00156 -0.00148 3.28765 R2 3.24188 0.00013 0.00012 -0.00056 -0.00044 3.24144 R3 2.56236 -0.00008 0.00014 -0.00097 -0.00083 2.56153 R4 2.53547 0.00053 -0.00030 0.00250 0.00220 2.53767 R5 2.64802 0.00033 -0.00027 0.00222 0.00194 2.64996 R6 1.84232 0.00117 -0.00014 0.00237 0.00222 1.84454 R7 2.55252 -0.00070 -0.00016 0.00014 -0.00002 2.55250 R8 2.54616 0.00015 0.00029 -0.00164 -0.00135 2.54481 R9 2.72829 0.00037 -0.00032 0.00263 0.00231 2.73061 R10 2.49717 -0.00002 -0.00003 0.00017 0.00014 2.49731 R11 2.56653 0.00003 -0.00004 0.00031 0.00027 2.56679 R12 2.49509 -0.00050 -0.00040 0.00198 0.00158 2.49667 R13 2.46329 0.00064 -0.00006 0.00104 0.00099 2.46427 R14 2.60490 0.00015 -0.00006 0.00058 0.00053 2.60543 R15 2.19729 0.00004 -0.00005 0.00035 0.00030 2.19758 R16 2.04423 -0.00014 -0.00006 0.00013 0.00007 2.04430 R17 2.04312 -0.00007 0.00003 -0.00032 -0.00029 2.04283 R18 2.93792 0.00016 0.00002 0.00028 0.00030 2.93822 R19 2.06263 -0.00007 0.00010 -0.00080 -0.00070 2.06193 R20 2.06270 -0.00015 0.00005 -0.00064 -0.00058 2.06212 R21 2.95937 0.00099 0.00017 0.00143 0.00160 2.96097 R22 2.88279 -0.00063 -0.00013 -0.00061 -0.00074 2.88205 R23 2.89933 0.00005 -0.00000 0.00013 0.00013 2.89946 R24 2.84160 0.00090 0.00003 0.00169 0.00172 2.84332 R25 2.06683 0.00015 0.00009 -0.00024 -0.00016 2.06668 R26 2.06405 -0.00003 -0.00003 0.00013 0.00010 2.06415 R27 2.06563 0.00008 0.00005 -0.00018 -0.00013 2.06550 R28 2.06511 -0.00003 -0.00001 -0.00002 -0.00003 2.06508 R29 2.59242 -0.00027 -0.00002 -0.00025 -0.00027 2.59215 R30 2.04189 -0.00006 -0.00003 0.00011 0.00008 2.04197 R31 2.77708 0.00013 0.00001 0.00020 0.00021 2.77728 R32 2.70148 0.00008 0.00011 -0.00056 -0.00045 2.70103 R33 2.65082 -0.00008 -0.00013 0.00071 0.00058 2.65139 R34 2.64985 -0.00011 -0.00015 0.00079 0.00064 2.65049 R35 2.61738 0.00015 0.00001 0.00013 0.00014 2.61753 R36 2.05092 -0.00003 0.00004 -0.00031 -0.00027 2.05065 R37 2.65058 -0.00019 -0.00012 0.00047 0.00035 2.65093 R38 2.04996 -0.00005 0.00001 -0.00014 -0.00013 2.04982 R39 2.64855 -0.00012 -0.00010 0.00045 0.00035 2.64890 R40 2.61923 0.00017 0.00002 0.00009 0.00011 2.61934 R41 2.05015 -0.00006 -0.00000 -0.00010 -0.00011 2.05004 R42 2.04891 -0.00002 0.00000 -0.00007 -0.00006 2.04884 R43 2.63798 -0.00024 -0.00008 0.00012 0.00005 2.63803 R44 2.63906 -0.00007 -0.00002 -0.00001 -0.00003 2.63903 R45 2.62112 -0.00015 0.00001 -0.00030 -0.00029 2.62083 R46 2.04606 0.00006 0.00001 0.00005 0.00006 2.04611 R47 2.62076 -0.00006 0.00001 -0.00017 -0.00015 2.62060 R48 2.62887 0.00013 0.00001 0.00011 0.00012 2.62899 R49 2.04889 -0.00003 -0.00001 0.00001 0.00000 2.04889 R50 2.61827 0.00002 -0.00003 0.00023 0.00020 2.61847 R51 2.04940 -0.00000 0.00001 -0.00007 -0.00006 2.04934 A1 1.56294 0.00035 -0.00005 0.00115 0.00110 1.56404 A2 1.86175 -0.00013 0.00041 -0.00316 -0.00275 1.85900 A3 1.91158 0.00060 0.00016 0.00055 0.00071 1.91229 A4 2.10475 -0.00021 -0.00040 0.00203 0.00163 2.10638 A5 2.26604 -0.00039 0.00024 -0.00246 -0.00223 2.26382 A6 1.78911 -0.00107 -0.00047 -0.00005 -0.00052 1.78859 A7 1.78696 -0.00092 -0.00031 -0.00058 -0.00090 1.78606 A8 1.96086 0.00055 0.00017 0.00058 0.00075 1.96161 A9 2.00877 0.00120 0.00054 0.00005 0.00059 2.00937 A10 2.12275 -0.00063 -0.00027 -0.00020 -0.00047 2.12228 A11 2.15164 -0.00056 -0.00028 0.00015 -0.00013 2.15151 A12 1.92835 0.00020 0.00008 0.00004 0.00012 1.92847 A13 2.14523 0.00011 0.00009 0.00005 0.00013 2.14536 A14 2.20957 -0.00031 -0.00016 -0.00011 -0.00028 2.20930 A15 1.96716 0.00059 0.00017 0.00064 0.00081 1.96797 A16 1.90487 -0.00032 0.00023 -0.00209 -0.00186 1.90301 A17 1.85493 -0.00024 -0.00037 0.00049 0.00012 1.85506 A18 1.92553 0.00009 -0.00012 0.00238 0.00226 1.92779 A19 1.91358 -0.00026 -0.00008 -0.00100 -0.00108 1.91250 A20 1.89534 0.00013 0.00016 -0.00056 -0.00040 1.89494 A21 1.92136 -0.00050 0.00014 -0.00137 -0.00123 1.92013 A22 1.92059 0.00115 0.00039 0.00440 0.00480 1.92539 A23 1.87146 -0.00041 -0.00040 -0.00080 -0.00120 1.87026 A24 1.90819 -0.00006 0.00022 -0.00053 -0.00031 1.90788 A25 1.91297 0.00078 -0.00002 0.00144 0.00142 1.91439 A26 1.92909 -0.00096 -0.00034 -0.00316 -0.00350 1.92559 A27 1.94395 -0.00025 -0.00005 0.00147 0.00140 1.94536 A28 1.92412 0.00139 0.00055 0.00501 0.00556 1.92968 A29 1.88725 -0.00048 -0.00028 -0.00244 -0.00271 1.88453 A30 1.91243 -0.00056 -0.00005 0.00065 0.00059 1.91302 A31 1.90461 0.00024 -0.00003 -0.00235 -0.00239 1.90222 A32 1.89045 -0.00035 -0.00015 -0.00258 -0.00272 1.88773 A33 1.92185 0.00004 -0.00019 0.00142 0.00122 1.92307 A34 1.92806 0.00004 0.00021 -0.00114 -0.00093 1.92713 A35 1.93064 -0.00007 -0.00006 0.00003 -0.00002 1.93061 A36 1.89769 -0.00003 0.00007 -0.00047 -0.00040 1.89728 A37 1.89476 0.00001 -0.00011 0.00075 0.00064 1.89540 A38 1.89000 0.00000 0.00009 -0.00060 -0.00051 1.88948 A39 1.98200 -0.00059 -0.00007 -0.00104 -0.00112 1.98088 A40 2.13729 -0.00023 -0.00023 0.00067 0.00043 2.13772 A41 2.16376 0.00082 0.00029 0.00023 0.00051 2.16426 A42 1.92788 0.00013 0.00007 -0.00023 -0.00017 1.92771 A43 2.10846 -0.00011 0.00008 -0.00083 -0.00075 2.10772 A44 2.24652 -0.00002 -0.00016 0.00105 0.00090 2.24742 A45 1.99101 -0.00043 -0.00012 -0.00045 -0.00057 1.99044 A46 2.08762 0.00031 0.00005 0.00056 0.00060 2.08822 A47 2.20444 0.00012 0.00007 -0.00010 -0.00003 2.20441 A48 2.11643 -0.00009 0.00009 -0.00083 -0.00074 2.11569 A49 2.09257 0.00019 0.00003 0.00031 0.00034 2.09291 A50 2.07418 -0.00009 -0.00012 0.00052 0.00040 2.07458 A51 2.10895 0.00005 0.00007 -0.00029 -0.00022 2.10873 A52 2.09749 -0.00002 -0.00015 0.00088 0.00073 2.09822 A53 2.07656 -0.00003 0.00008 -0.00057 -0.00049 2.07607 A54 2.09139 0.00001 0.00013 -0.00082 -0.00068 2.09071 A55 2.10077 -0.00001 0.00014 -0.00089 -0.00075 2.10002 A56 2.09098 -0.00000 -0.00027 0.00171 0.00144 2.09242 A57 2.09434 0.00004 0.00011 -0.00055 -0.00044 2.09390 A58 2.09726 -0.00004 0.00017 -0.00115 -0.00098 2.09628 A59 2.09158 -0.00001 -0.00028 0.00170 0.00142 2.09300 A60 2.09182 -0.00000 0.00020 -0.00128 -0.00108 2.09073 A61 2.09115 0.00001 -0.00027 0.00172 0.00145 2.09260 A62 2.10021 -0.00000 0.00007 -0.00043 -0.00037 2.09985 A63 2.10838 0.00005 -0.00001 0.00018 0.00018 2.10856 A64 2.08106 0.00007 -0.00017 0.00140 0.00122 2.08229 A65 2.09371 -0.00012 0.00018 -0.00158 -0.00140 2.09231 A66 2.09969 -0.00017 -0.00017 0.00068 0.00050 2.10019 A67 2.14129 -0.00001 0.00005 -0.00033 -0.00028 2.14101 A68 2.04207 0.00019 0.00012 -0.00024 -0.00013 2.04194 A69 2.09569 -0.00010 -0.00000 -0.00034 -0.00035 2.09535 A70 2.08513 0.00005 -0.00013 0.00104 0.00090 2.08604 A71 2.10236 0.00005 0.00014 -0.00070 -0.00056 2.10180 A72 2.07208 -0.00012 0.00011 -0.00104 -0.00092 2.07116 A73 2.07613 -0.00000 -0.00001 0.00008 0.00007 2.07620 A74 2.13498 0.00012 -0.00010 0.00096 0.00085 2.13583 A75 2.06373 -0.00007 0.00009 -0.00070 -0.00062 2.06311 A76 2.09812 0.00011 -0.00018 0.00148 0.00131 2.09942 A77 2.12134 -0.00003 0.00009 -0.00078 -0.00069 2.12065 A78 2.08213 -0.00003 -0.00001 0.00004 0.00003 2.08217 A79 2.12083 -0.00002 0.00011 -0.00086 -0.00075 2.12008 A80 2.08023 0.00006 -0.00010 0.00081 0.00071 2.08094 A81 2.08407 -0.00005 0.00009 -0.00068 -0.00060 2.08347 A82 2.05134 0.00015 -0.00000 0.00041 0.00040 2.05174 A83 2.14777 -0.00010 -0.00009 0.00029 0.00020 2.14798 A84 3.14203 -0.00015 -0.00022 -0.00451 -0.00472 3.13730 A85 3.14081 0.00018 0.00036 0.00471 0.00507 3.14588 D1 -0.00224 0.00012 0.00016 0.00486 0.00502 0.00278 D2 3.12246 -0.00010 -0.00043 -0.00377 -0.00420 3.11826 D3 0.00845 -0.00008 -0.00010 -0.00334 -0.00345 0.00500 D4 -3.10822 -0.00004 0.00013 -0.00294 -0.00281 -3.11103 D5 1.21512 0.00014 -0.00286 0.02647 0.02361 1.23874 D6 -0.88921 -0.00020 -0.00347 0.02519 0.02172 -0.86749 D7 -2.98813 0.00056 -0.00304 0.02697 0.02393 -2.96420 D8 0.00388 -0.00003 0.00003 -0.00132 -0.00129 0.00259 D9 3.10621 0.00002 -0.00002 0.00149 0.00148 3.10769 D10 -0.00497 -0.00001 -0.00012 0.00083 0.00072 -0.00425 D11 -3.13846 0.00006 -0.00031 0.00395 0.00364 -3.13482 D12 -3.10254 -0.00008 -0.00005 -0.00246 -0.00250 -3.10505 D13 0.04715 -0.00001 -0.00024 0.00066 0.00042 0.04757 D14 -1.59122 0.00018 -0.00038 0.00683 0.00645 -1.58476 D15 2.54618 -0.00011 -0.00052 0.00486 0.00434 2.55052 D16 0.50526 0.00003 -0.00062 0.00630 0.00568 0.51093 D17 1.50218 0.00026 -0.00045 0.01039 0.00995 1.51213 D18 -0.64361 -0.00002 -0.00058 0.00842 0.00784 -0.63577 D19 -2.68453 0.00012 -0.00069 0.00986 0.00917 -2.67536 D20 -0.00169 0.00006 0.00006 0.00144 0.00150 -0.00018 D21 3.13280 0.00001 -0.00000 0.00035 0.00035 3.13315 D22 -0.00116 -0.00006 -0.00013 -0.00097 -0.00110 -0.00226 D23 -3.13551 -0.00001 -0.00006 0.00015 0.00008 -3.13543 D24 0.00362 0.00004 0.00014 0.00004 0.00019 0.00381 D25 3.13674 -0.00003 0.00035 -0.00321 -0.00286 3.13387 D26 -0.00468 -0.00012 -0.00017 -0.00496 -0.00513 -0.00981 D27 -3.12909 0.00012 0.00044 0.00382 0.00425 -3.12484 D28 0.01155 0.00005 0.00009 0.00233 0.00242 0.01396 D29 3.13766 0.00005 -0.00005 0.00292 0.00287 3.14053 D30 0.91207 -0.00058 -0.00375 0.00203 -0.00171 0.91036 D31 3.02385 0.00048 -0.00303 0.00628 0.00325 3.02710 D32 -1.14234 -0.00025 -0.00333 0.00296 -0.00038 -1.14271 D33 3.04628 -0.00052 -0.00341 0.00152 -0.00189 3.04439 D34 -1.12513 0.00054 -0.00269 0.00576 0.00307 -1.12206 D35 0.99187 -0.00019 -0.00300 0.00244 -0.00055 0.99132 D36 -1.15030 -0.00047 -0.00334 0.00168 -0.00166 -1.15196 D37 0.96148 0.00059 -0.00262 0.00592 0.00330 0.96478 D38 3.07848 -0.00014 -0.00292 0.00260 -0.00032 3.07815 D39 -1.04548 0.00015 0.00094 0.01325 0.01419 -1.03129 D40 1.08140 0.00022 0.00122 0.01853 0.01976 1.10116 D41 -3.13807 0.00031 0.00119 0.01682 0.01801 -3.12006 D42 3.12546 0.00008 0.00038 0.01251 0.01288 3.13834 D43 -1.03084 0.00016 0.00066 0.01779 0.01845 -1.01239 D44 1.03287 0.00025 0.00063 0.01608 0.01671 1.04957 D45 1.01826 -0.00024 0.00048 0.01305 0.01353 1.03178 D46 -3.13805 -0.00016 0.00076 0.01834 0.01910 -3.11895 D47 -1.07434 -0.00008 0.00073 0.01662 0.01735 -1.05699 D48 -0.00964 0.00014 -0.00158 -0.02422 -0.02579 -0.03543 D49 -3.13308 -0.00001 -0.00143 -0.03174 -0.03317 3.11694 D50 2.07568 -0.00027 -0.00165 -0.02552 -0.02717 2.04851 D51 -1.04775 -0.00041 -0.00151 -0.03304 -0.03455 -1.08230 D52 -2.10315 -0.00045 -0.00162 -0.02725 -0.02887 -2.13202 D53 1.05660 -0.00060 -0.00147 -0.03477 -0.03624 1.02036 D54 1.00086 0.00059 -0.00015 0.00670 0.00656 1.00742 D55 3.09723 0.00061 -0.00005 0.00630 0.00625 3.10347 D56 -1.09351 0.00060 0.00016 0.00484 0.00499 -1.08852 D57 -1.13278 -0.00061 -0.00077 -0.00106 -0.00184 -1.13461 D58 0.96358 -0.00060 -0.00068 -0.00147 -0.00215 0.96144 D59 3.05603 -0.00061 -0.00047 -0.00293 -0.00340 3.05263 D60 3.08316 0.00000 -0.00054 0.00307 0.00253 3.08569 D61 -1.10366 0.00002 -0.00045 0.00267 0.00222 -1.10144 D62 0.98878 0.00000 -0.00024 0.00121 0.00096 0.98975 D63 2.36997 -0.00002 -0.00145 0.00523 0.00378 2.37376 D64 -0.79028 -0.00029 -0.00211 -0.00432 -0.00644 -0.79672 D65 -1.76778 0.00021 -0.00118 0.01084 0.00966 -1.75812 D66 1.35515 -0.00006 -0.00184 0.00128 -0.00056 1.35459 D67 0.30823 -0.00003 -0.00134 0.00685 0.00551 0.31375 D68 -2.85202 -0.00030 -0.00200 -0.00270 -0.00471 -2.85673 D69 -0.01300 0.00004 0.00003 0.00138 0.00141 -0.01159 D70 -3.13789 0.00004 0.00018 0.00073 0.00091 -3.13698 D71 3.10116 -0.00001 -0.00022 0.00089 0.00067 3.10183 D72 -0.02373 -0.00001 -0.00007 0.00025 0.00018 -0.02356 D73 2.85814 0.00001 -0.00010 0.00114 0.00104 2.85918 D74 -0.28607 0.00001 -0.00020 0.00172 0.00152 -0.28455 D75 -0.30099 0.00000 -0.00026 0.00181 0.00155 -0.29944 D76 2.83799 0.00000 -0.00036 0.00239 0.00203 2.84002 D77 3.12663 0.00001 -0.00014 0.00123 0.00109 3.12773 D78 -0.03559 0.00001 -0.00033 0.00243 0.00210 -0.03349 D79 -0.01237 0.00001 -0.00004 0.00065 0.00062 -0.01175 D80 3.10859 0.00001 -0.00023 0.00186 0.00163 3.11022 D81 -3.12991 -0.00001 0.00016 -0.00130 -0.00114 -3.13105 D82 0.00418 -0.00002 0.00021 -0.00186 -0.00165 0.00253 D83 0.00913 -0.00001 0.00006 -0.00073 -0.00067 0.00845 D84 -3.13997 -0.00002 0.00011 -0.00129 -0.00118 -3.14115 D85 0.00668 -0.00000 -0.00003 0.00008 0.00005 0.00674 D86 3.13832 -0.00001 -0.00008 0.00029 0.00020 3.13852 D87 -3.11452 -0.00000 0.00017 -0.00113 -0.00096 -3.11548 D88 0.01711 -0.00001 0.00011 -0.00092 -0.00081 0.01631 D89 3.14096 -0.00002 0.00006 -0.00088 -0.00082 3.14013 D90 0.00239 -0.00001 0.00007 -0.00075 -0.00068 0.00171 D91 0.00926 -0.00001 0.00011 -0.00107 -0.00096 0.00830 D92 -3.12930 -0.00000 0.00012 -0.00094 -0.00082 -3.13012 D93 3.13904 0.00002 -0.00004 0.00080 0.00077 3.13981 D94 0.00069 0.00001 -0.00012 0.00117 0.00105 0.00174 D95 -0.00558 0.00001 -0.00005 0.00067 0.00063 -0.00496 D96 3.13925 0.00001 -0.00013 0.00104 0.00091 3.14016 D97 -0.00025 -0.00000 -0.00002 0.00007 0.00006 -0.00020 D98 -3.13429 0.00001 -0.00007 0.00063 0.00055 -3.13374 D99 3.13808 0.00000 0.00007 -0.00029 -0.00022 3.13786 D100 0.00404 0.00001 0.00001 0.00026 0.00027 0.00432 D101 -3.12606 -0.00002 0.00013 -0.00255 -0.00242 -3.12848 D102 0.01242 -0.00008 -0.00025 -0.00214 -0.00239 0.01003 D103 -0.00162 0.00012 -0.00001 0.00455 0.00455 0.00293 D104 3.13686 0.00006 -0.00039 0.00496 0.00457 3.14144 D105 -0.01241 -0.00014 -0.00022 -0.00149 -0.00172 -0.01413 D106 3.12494 0.00005 -0.00013 0.00346 0.00333 3.12827 D107 -3.13641 -0.00028 -0.00008 -0.00879 -0.00887 3.13790 D108 0.00095 -0.00009 0.00002 -0.00384 -0.00382 -0.00287 D109 -3.14080 -0.00005 0.00005 -0.00197 -0.00192 3.14046 D110 0.00119 -0.00006 -0.00001 -0.00227 -0.00227 -0.00109 D111 0.00393 0.00002 0.00043 -0.00239 -0.00195 0.00198 D112 -3.13727 -0.00000 0.00038 -0.00268 -0.00230 -3.13957 D113 -3.14117 -0.00004 -0.00005 -0.00134 -0.00138 3.14063 D114 -0.00079 0.00001 -0.00009 0.00081 0.00072 -0.00006 D115 0.00003 -0.00002 0.00001 -0.00104 -0.00103 -0.00101 D116 3.14042 0.00003 -0.00003 0.00111 0.00107 3.14149 D117 -0.00073 0.00005 0.00000 0.00184 0.00184 0.00112 D118 -3.14143 0.00009 0.00003 0.00280 0.00284 -3.13859 D119 -3.14109 0.00000 0.00005 -0.00034 -0.00029 -3.14139 D120 0.00139 0.00003 0.00008 0.00062 0.00070 0.00209 D121 3.13767 0.00019 0.00008 0.00550 0.00558 -3.13994 D122 0.00023 0.00000 -0.00002 0.00064 0.00063 0.00086 D123 -0.00480 0.00016 0.00005 0.00456 0.00461 -0.00019 D124 3.14095 -0.00003 -0.00004 -0.00030 -0.00035 3.14061 Item Value Threshold Converged? Maximum Force 0.001394 0.000002 NO RMS Force 0.000315 0.000001 NO Maximum Displacement 0.157971 0.000006 NO RMS Displacement 0.031273 0.000004 NO Predicted change in Energy=-8.138606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967869 7.946063 6.666605 2 9 0 -2.039397 10.772359 2.809454 3 9 0 2.358129 9.458557 -0.079049 4 8 0 1.094318 8.408982 4.424517 5 7 0 1.138780 11.169858 5.103219 6 7 0 2.134221 10.886767 5.971212 7 7 0 2.746646 12.567293 4.586796 8 7 0 -0.481711 7.377516 6.487614 9 7 0 3.745526 4.253408 12.023308 10 6 0 3.072213 11.749355 5.621169 11 6 0 1.523120 12.169313 4.286609 12 6 0 -0.089259 10.408466 5.115697 13 6 0 -0.045985 9.181620 4.161498 14 6 0 -1.342085 8.324033 4.360929 15 6 0 -1.352517 7.099260 3.436817 16 6 0 -1.465231 7.877495 5.792472 17 6 0 -2.190182 7.262259 8.034034 18 6 0 -0.865240 7.029901 7.765494 19 6 0 2.968503 4.729497 11.300857 20 6 0 0.120507 6.448396 8.687502 21 6 0 -0.120207 6.392170 10.068613 22 6 0 0.807541 5.827506 10.928286 23 6 0 2.007632 5.311427 10.417087 24 6 0 2.264012 5.370883 9.040281 25 6 0 1.326669 5.934721 8.188966 26 6 0 0.056892 9.658096 2.716378 27 6 0 1.175004 9.335127 1.945474 28 6 0 1.269771 9.784552 0.636855 29 6 0 0.282429 10.556784 0.043621 30 6 0 -0.838889 10.884362 0.799122 31 6 0 -0.930941 10.434181 2.106353 32 1 0 4.022358 11.793641 6.136483 33 1 0 0.886744 12.571929 3.511025 34 1 0 0.943521 7.976278 5.286364 35 1 0 -2.203793 8.954915 4.125358 36 1 0 -2.744942 7.050003 8.936702 37 1 0 -1.033009 6.809308 10.481356 38 1 0 0.614378 5.790858 11.995040 39 1 0 3.192788 4.972873 8.645522 40 1 0 1.520266 5.974865 7.122945 41 1 0 1.965927 8.735232 2.377824 42 1 0 0.391490 10.890068 -0.982331 43 1 0 -1.643914 11.483025 0.387293 44 1 0 -0.918811 11.066780 4.852984 45 1 0 -0.227760 10.067899 6.143126 46 1 0 -0.468261 6.483778 3.616818 47 1 0 -2.244080 6.493199 3.617067 48 1 0 -1.354660 7.408156 2.388593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.871101 0.000000 3 F 8.726840 5.422893 0.000000 4 O 4.662898 4.244308 4.793843 0.000000 5 N 5.449917 3.939565 5.592072 2.843422 0.000000 6 N 5.929809 5.237260 6.220577 3.100497 1.350725 7 N 7.637870 5.411741 5.620080 4.477507 2.191974 8 N 2.556612 5.242157 7.450939 2.793593 4.350219 9 N 9.348777 12.682948 13.247094 9.057557 10.125219 10 C 7.213914 5.915135 6.184671 4.062282 2.083808 11 C 6.608267 4.101828 5.206190 3.787212 1.346654 12 C 4.093304 3.042075 5.820432 2.424153 1.444975 13 C 4.042223 2.886549 4.882489 1.402298 2.498719 14 C 2.846432 2.981211 5.890003 2.438713 3.847649 15 C 3.709174 3.789069 5.629963 2.945831 5.055020 16 C 1.739750 4.196224 7.182799 2.950436 4.253892 17 C 1.715298 6.296013 9.556829 5.013136 5.911091 18 C 2.543218 6.320361 8.821866 4.111430 5.314418 19 C 8.189206 11.562836 12.338510 8.020925 9.123424 20 C 3.983101 7.610078 9.535221 4.792207 6.014663 21 C 4.700789 8.692798 10.886686 6.115425 7.004748 22 C 6.074860 9.923309 11.694028 7.003233 7.910869 23 C 6.764838 10.201780 11.291166 6.807341 7.956967 24 C 6.295908 9.301531 9.994004 5.648319 7.098924 25 C 4.980575 7.979492 9.046624 4.510768 6.079786 26 C 5.261609 2.375853 3.626282 2.356751 3.025379 27 C 6.432882 3.625531 2.348130 2.647623 3.652246 28 C 7.595757 4.080018 1.342876 4.033529 4.678102 29 C 7.825869 3.617622 2.351527 4.946157 5.168049 30 C 6.898805 2.344184 3.609021 4.796695 4.745306 31 C 5.579938 1.355504 4.067654 3.684696 3.715665 32 H 7.996760 6.989780 6.845081 4.791677 3.125983 33 H 6.798115 3.506131 4.974605 4.267046 2.136447 34 H 4.147885 4.780268 5.743337 0.976091 3.204781 35 H 2.838932 2.249830 6.224293 3.356349 4.127346 36 H 2.450706 7.203950 10.636082 6.078368 6.837550 37 H 4.425858 8.693485 11.403530 6.615873 7.256405 38 H 6.772711 10.781135 12.738772 8.024820 8.758187 39 H 7.121071 9.750359 9.845616 5.833293 7.427616 40 H 4.923131 7.368403 8.044056 3.658944 5.586840 41 H 6.584738 4.514291 2.590993 2.248353 3.746913 42 H 8.857690 4.505630 2.594767 5.990305 6.137642 43 H 7.327532 2.555057 4.509135 5.766006 5.484653 44 H 4.150510 2.349131 6.135933 3.361572 2.075312 45 H 3.504913 3.858972 6.765618 2.730112 2.040380 46 H 4.205653 4.638128 5.522429 2.607765 5.172167 47 H 3.454615 4.359512 6.605676 3.932824 5.960162 48 H 4.603605 3.458880 4.906954 3.338283 5.266577 6 7 8 9 10 6 N 0.000000 7 N 2.261822 0.000000 8 N 4.407337 6.400718 0.000000 9 N 9.122808 11.199114 7.633708 0.000000 10 C 1.321521 1.358287 5.700358 9.880788 0.000000 11 C 2.203691 1.321180 5.641373 11.289692 2.087368 12 C 2.429926 3.603141 3.350050 10.015258 3.471079 13 C 3.306946 4.409359 2.975814 10.023517 4.295004 14 C 4.609264 5.896948 2.481719 10.058122 5.727745 15 C 5.738092 6.930005 3.184822 10.383485 6.780340 16 C 4.695074 6.417770 1.304038 8.894343 5.967331 17 C 6.007725 8.024906 2.307287 7.758874 7.324531 18 C 5.204961 7.335703 1.378733 6.862730 6.509601 19 C 8.186154 10.322736 6.487163 1.162911 9.030394 20 C 5.579643 7.820057 2.462810 5.393175 6.798172 21 C 6.486335 8.740784 3.731641 4.831048 7.659683 22 C 7.206163 9.455123 4.876912 3.508363 8.268164 23 C 7.132058 9.337346 5.089824 2.592224 8.098215 24 C 6.313557 8.476720 4.252255 3.513131 7.282062 25 C 5.485739 7.680037 2.871671 4.835273 6.591697 26 C 4.052021 4.381400 4.439973 11.376978 4.680100 27 C 4.419757 4.460217 5.216128 11.575586 4.789429 28 C 5.515208 5.052410 6.564518 12.898614 5.652666 29 C 6.218871 5.545715 7.226113 13.972778 6.349343 30 C 5.965727 5.480401 6.692122 13.819145 6.268737 31 C 4.953502 4.922135 5.361013 12.586393 5.487153 32 H 2.101142 2.151165 6.317602 9.570082 1.081798 33 H 3.232413 2.148614 6.141228 12.240482 3.147318 34 H 3.218342 4.981774 1.957755 8.191301 4.345058 35 H 5.094860 6.145653 3.321748 10.948799 6.154884 36 H 6.879035 8.917383 3.350747 7.711955 8.180218 37 H 6.855539 9.065650 4.071457 5.634238 8.054709 38 H 8.035217 10.263952 5.835292 3.488357 9.064815 39 H 6.576217 8.622500 4.892935 3.497512 7.421722 40 H 5.082342 7.169112 2.525666 5.650554 6.165112 41 H 4.191642 4.491522 4.972394 10.783742 4.563780 42 H 7.168604 6.274952 8.300638 14.981371 7.178500 43 H 6.768307 6.171586 7.444451 14.721083 7.050265 44 H 3.256354 3.969631 4.058786 10.935796 4.121200 45 H 2.505804 4.185239 2.724211 9.174522 3.740262 46 H 5.630487 6.948787 3.006729 9.664349 6.654222 47 H 6.634377 7.921007 3.482529 10.562052 7.739934 48 H 6.091648 6.947625 4.191057 11.348660 6.992336 11 12 13 14 15 11 C 0.000000 12 C 2.527397 0.000000 13 C 3.376988 1.554838 0.000000 14 C 4.795946 2.546391 1.566877 0.000000 15 C 5.890404 3.919860 2.562891 1.534328 0.000000 16 C 5.442202 2.959246 2.524891 1.504618 2.483438 17 C 7.204928 4.777990 4.824735 3.916418 4.675753 18 C 6.649846 4.363286 4.276664 3.673311 4.356569 19 C 10.326648 8.936262 8.937505 8.925495 9.280631 20 C 7.352827 5.337035 5.289891 4.937248 5.492096 21 C 8.337114 6.376752 6.533035 6.148393 6.782277 22 C 9.210995 7.454906 7.600527 7.347361 7.899704 23 C 9.211304 7.647319 7.637286 7.548076 7.950542 24 C 8.328563 6.805694 6.607596 6.604647 6.889512 25 C 7.357793 5.609298 5.352292 5.242607 5.578271 26 C 3.304794 2.518164 1.525117 2.537993 3.008837 27 C 3.692520 3.577811 2.534786 3.632144 3.689385 28 C 4.367148 4.721892 3.810229 4.777409 4.682624 29 C 4.705583 5.087840 4.353831 5.124781 5.112856 30 C 4.403720 4.406954 3.851441 4.415310 4.642008 31 C 3.713033 3.124939 2.564308 3.115265 3.615184 32 H 3.131990 4.457141 5.222513 6.630839 7.629856 33 H 1.081021 2.864983 3.575932 4.871820 5.913535 34 H 4.349366 2.647885 1.922835 2.490253 3.076000 35 H 4.924250 2.750426 2.169986 1.093639 2.154580 36 H 8.126933 5.738641 5.884789 4.952661 5.673624 37 H 8.581278 6.529540 6.822220 6.312649 7.057740 38 H 10.046413 8.315213 8.561409 8.277945 8.878276 39 H 8.577683 7.264789 6.950516 7.081884 7.232698 40 H 6.812928 5.126053 4.637520 4.619564 4.806733 41 H 3.953790 3.810440 2.725536 3.878755 3.848368 42 H 5.538843 6.135879 5.437753 6.175779 6.077882 43 H 5.070085 5.092096 4.700475 5.085284 5.348075 44 H 2.738501 1.091125 2.189477 2.818500 4.234955 45 H 3.305779 1.091227 2.178390 2.731119 4.171571 46 H 6.061313 4.218229 2.784482 2.168826 1.092303 47 H 6.845316 4.713647 3.515059 2.172299 1.093017 48 H 5.878154 4.247375 2.828603 2.174650 1.092792 16 17 18 19 20 16 C 0.000000 17 C 2.434887 0.000000 18 C 2.229624 1.371706 0.000000 19 C 7.740168 6.610525 5.699845 0.000000 20 C 3.596956 2.535483 1.469675 4.230286 0.000000 21 C 4.722358 3.030076 2.503225 3.717934 1.403058 22 C 5.978674 4.406989 3.774547 2.452384 2.424589 23 C 6.327129 5.206374 4.270538 1.429323 2.800965 24 C 5.544242 4.942639 3.764258 2.453139 2.424892 25 C 4.160801 3.762260 2.486607 3.719146 1.402579 26 C 3.866490 6.250347 5.766394 10.318035 6.779420 27 C 4.888243 7.258914 6.584018 10.580721 7.409462 28 C 6.139828 8.547017 7.934977 11.923096 8.789975 29 C 6.578920 8.989684 8.566409 12.957532 9.571926 30 C 5.862345 8.203023 7.961651 12.754020 9.100812 31 C 4.517696 6.839896 6.604491 11.501651 7.765535 32 H 6.750421 7.920214 7.016802 8.813824 7.092516 33 H 5.724901 7.623495 7.203056 11.248064 8.054855 34 H 2.463329 4.228429 3.211437 7.128553 3.818313 35 H 2.117918 4.259463 4.329895 9.802785 5.700717 36 H 3.494079 1.080565 2.214817 6.604349 2.938507 37 H 4.828403 2.744740 2.729966 4.583590 2.163046 38 H 6.866636 5.071503 4.649039 2.674001 3.408236 39 H 6.186588 5.881460 4.633940 2.675881 3.408496 40 H 3.781978 4.031736 2.686375 4.593831 2.152068 41 H 4.916135 7.171863 6.320652 9.832171 6.960405 42 H 7.643360 10.055888 9.643894 13.981071 10.644602 43 H 6.499825 8.751339 8.653005 13.637830 9.866820 44 H 3.369384 5.119555 4.978149 9.841109 6.092059 45 H 2.540110 3.911298 3.502554 8.081883 4.438011 46 H 2.769452 4.804461 4.203255 8.598448 5.104874 47 H 2.693561 4.483744 4.404395 9.451048 5.594872 48 H 3.437862 5.708800 5.412363 10.261257 6.540146 21 22 23 24 25 21 C 0.000000 22 C 1.385135 0.000000 23 C 2.411874 1.402812 0.000000 24 C 2.790160 2.427834 1.401736 0.000000 25 C 2.415736 2.790137 2.411790 1.386096 0.000000 26 C 8.046924 9.092432 9.055376 7.952566 6.739812 27 C 8.736358 9.650355 9.415502 8.199845 7.111045 28 C 10.119207 11.035643 10.779900 9.543928 8.476958 29 C 10.863084 11.879300 11.751549 10.571667 9.423405 30 C 10.325684 11.440388 11.474561 10.389569 9.154145 31 C 8.966199 10.102983 10.195397 9.161007 7.895576 32 H 7.861195 8.300072 8.025073 7.264685 6.768040 33 H 9.066716 10.025432 10.082906 9.182843 8.131986 34 H 5.148866 6.038791 5.878613 4.756434 3.569293 35 H 6.799359 8.070233 8.402201 7.547386 6.172410 36 H 2.933121 4.252181 5.272679 5.283918 4.287304 37 H 1.085159 2.133379 3.390174 3.875063 3.404120 38 H 2.147630 1.084721 2.158922 3.410025 3.874823 39 H 3.874987 3.410398 2.158160 1.084837 2.148487 40 H 3.397389 3.874315 3.395446 2.143392 1.084201 41 H 8.306030 9.105335 8.738074 7.469674 6.482352 42 H 11.942206 12.948569 12.793744 11.593985 10.466265 43 H 11.043842 12.210940 12.329606 11.291783 10.023679 44 H 7.049293 8.206069 8.523345 7.752874 6.519891 45 H 5.378848 6.476924 6.774050 6.055113 4.866711 46 H 6.461826 7.450901 7.331311 6.173961 4.942446 47 H 6.792900 7.950438 8.106413 7.140990 5.827899 48 H 7.844668 8.949857 8.953100 7.841570 6.557809 26 27 28 29 30 26 C 0.000000 27 C 1.395986 0.000000 28 C 2.410702 1.386884 0.000000 29 C 2.828806 2.430264 1.386763 0.000000 30 C 2.445818 2.787475 2.383770 1.391203 0.000000 31 C 1.396514 2.380925 2.724807 2.396281 1.385637 32 H 5.655316 5.631721 6.469861 7.255334 7.276396 33 H 3.132178 3.607066 4.022068 4.055724 3.630442 34 H 3.196787 3.614084 4.999423 5.880681 5.636424 35 H 2.755065 4.038901 4.992354 5.040622 4.080389 36 H 7.303756 8.334569 9.616815 10.027432 9.195409 37 H 8.342563 9.171497 10.538931 11.167823 10.506636 38 H 10.067764 10.670985 12.057674 12.870923 12.385651 39 H 8.181680 8.245687 9.538815 10.660345 10.619139 40 H 5.926675 6.181971 7.526342 8.523090 8.346227 41 H 2.147257 1.082756 2.148646 3.405984 3.870149 42 H 3.912820 3.406432 2.148326 1.084227 2.165050 43 H 3.412880 3.871394 3.381812 2.164909 1.084466 44 H 2.738882 3.979485 4.920340 4.983277 4.058751 45 H 3.462884 4.486088 5.713309 6.140299 5.440447 46 H 3.341088 3.691057 4.774520 5.469977 5.238503 47 H 4.015257 4.749833 5.662316 5.972060 5.403489 48 H 2.676219 3.210727 3.950123 4.253565 3.856999 31 32 33 34 35 31 C 0.000000 32 H 6.528802 0.000000 33 H 3.138000 4.163033 0.000000 34 H 4.434790 4.977369 4.926973 0.000000 35 H 2.807982 7.132178 4.797042 3.494461 0.000000 36 H 7.835619 8.725806 8.550952 5.271405 5.202938 37 H 9.126379 8.323355 9.245473 5.679474 6.809778 38 H 11.033340 9.053752 10.864420 7.063337 8.937855 39 H 9.465292 7.314803 9.456561 5.036227 8.087746 40 H 7.145635 6.410283 7.547752 2.776926 5.633369 41 H 3.369268 5.264057 4.143553 3.175048 4.526445 42 H 3.390668 8.042212 4.823296 6.934800 6.047214 43 H 2.136252 8.078138 4.165050 6.556904 4.547300 44 H 2.818565 5.156632 2.706724 3.634185 2.576935 45 H 4.113898 4.587128 3.800032 2.545745 3.035594 46 H 4.254557 7.396555 6.238013 2.647276 3.062221 47 H 4.420173 8.585477 6.838440 3.891899 2.513967 48 H 3.068554 7.886158 5.740060 3.741855 2.475852 36 37 38 39 40 36 H 0.000000 37 H 2.318319 0.000000 38 H 4.714224 2.458122 0.000000 39 H 6.297292 4.959853 4.305411 0.000000 40 H 4.757902 4.300515 4.959012 2.473774 0.000000 41 H 8.249313 8.852685 10.148245 7.412460 5.507668 42 H 11.089207 12.251445 13.945027 11.642853 9.546143 43 H 9.693108 11.140330 13.124041 11.574718 9.258557 44 H 6.012155 7.058164 9.010826 8.271897 6.085180 45 H 4.821615 5.485169 7.297066 6.627324 4.557254 46 H 5.814211 6.895418 8.476252 6.401092 4.062777 47 H 5.372096 6.977470 8.880006 7.560178 5.170121 48 H 6.703648 8.121262 9.938641 8.109195 5.721330 41 42 43 44 45 41 H 0.000000 42 H 4.291016 0.000000 43 H 4.954143 2.523952 0.000000 44 H 4.459176 5.983228 4.543284 0.000000 45 H 4.556947 7.199414 6.094070 1.771942 0.000000 46 H 3.539692 6.427031 6.066668 4.768124 4.391582 47 H 4.928144 6.887173 5.974111 4.919500 4.819233 48 H 3.575967 5.151298 4.549003 4.432688 4.737157 46 47 48 46 H 0.000000 47 H 1.775844 0.000000 48 H 1.774462 1.771261 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314026 0.0723511 0.0652400 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5027583461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.014697 0.003168 -0.004825 Rot= 1.000000 -0.000091 0.000330 -0.000274 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1655 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2807 2688. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20029078 A.U. after 10 cycles NFock= 10 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 -0.000017554 0.000337513 -0.000129493 2 9 0.000065030 0.000718637 0.000121081 3 9 -0.000300070 0.000064005 0.000151315 4 8 -0.000393095 -0.000245195 0.000590498 5 7 0.000644702 -0.000238296 0.000693106 6 7 -0.000245858 -0.000822996 0.000526555 7 7 -0.000290012 0.000328995 -0.000454769 8 7 0.000028397 -0.000020752 -0.000402651 9 7 -0.000089037 0.000178245 -0.000270584 10 6 -0.001440492 0.000087189 -0.000795343 11 6 0.000894392 0.000434299 0.000284392 12 6 0.000740722 0.000025154 -0.000270680 13 6 -0.000506210 -0.000124060 -0.000001280 14 6 0.000105684 0.000041340 0.000371757 15 6 0.000062979 -0.000002171 0.000119825 16 6 -0.000186349 -0.000418596 0.000018961 17 6 0.000009162 -0.000077713 -0.000158256 18 6 0.000368812 -0.000100315 -0.000055544 19 6 0.000165139 -0.000353661 0.000578227 20 6 0.000203704 -0.000038698 0.000003137 21 6 0.000196021 -0.000134416 -0.000404515 22 6 0.000255489 -0.000070426 -0.000342638 23 6 0.000058447 0.000074553 -0.000085941 24 6 -0.000355901 0.000099713 0.000324266 25 6 -0.000389213 0.000152241 0.000138759 26 6 -0.000200642 -0.000561593 -0.000245269 27 6 0.000020444 0.000114100 0.000213620 28 6 0.000213237 0.000039573 -0.000107518 29 6 0.000151918 -0.000103035 -0.000056957 30 6 -0.000000715 -0.000033386 0.000117067 31 6 0.000041116 -0.000001439 -0.000093963 32 1 -0.000140768 -0.000028312 -0.000071943 33 1 0.000115284 0.000074126 -0.000159665 34 1 0.000189075 0.000489096 0.000048787 35 1 0.000155896 -0.000138585 0.000108051 36 1 0.000042476 -0.000002988 -0.000075980 37 1 -0.000059062 0.000070091 -0.000049851 38 1 0.000149054 -0.000057996 0.000007545 39 1 -0.000003001 0.000008992 0.000137383 40 1 -0.000087702 0.000067040 0.000009560 41 1 0.000008421 -0.000006313 0.000040243 42 1 0.000037604 -0.000016631 0.000050666 43 1 -0.000037989 -0.000003237 0.000032505 44 1 -0.000266464 0.000277585 -0.000390631 45 1 0.000109792 -0.000009404 0.000023379 46 1 -0.000043981 0.000002082 -0.000103350 47 1 -0.000079433 -0.000096190 -0.000002064 48 1 0.000100549 0.000021837 0.000018197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440492 RMS 0.000289312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193378 RMS 0.000277091 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= 1.86D-05 DEPred=-8.14D-05 R=-2.29D-01 Trust test=-2.29D-01 RLast= 1.07D-01 DXMaxT set to 2.06D-01 ITU= -1 1 0 Eigenvalues --- 0.00204 0.00280 0.00313 0.00633 0.00780 Eigenvalues --- 0.01065 0.01166 0.01249 0.01418 0.01538 Eigenvalues --- 0.01690 0.01702 0.01706 0.01768 0.01791 Eigenvalues --- 0.01997 0.02064 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02173 0.02174 0.02174 0.02201 Eigenvalues --- 0.02204 0.02210 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02260 0.02261 0.02344 0.02455 Eigenvalues --- 0.02506 0.02541 0.02612 0.04169 0.04460 Eigenvalues --- 0.04777 0.05386 0.05398 0.05558 0.05610 Eigenvalues --- 0.05833 0.06471 0.07219 0.09573 0.12628 Eigenvalues --- 0.14949 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16565 Eigenvalues --- 0.17366 0.17678 0.19417 0.21938 0.22074 Eigenvalues --- 0.22320 0.22656 0.23290 0.23516 0.23670 Eigenvalues --- 0.23729 0.24383 0.24629 0.24861 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25902 0.27099 0.27864 0.29017 0.29151 Eigenvalues --- 0.30386 0.31431 0.33216 0.33670 0.34409 Eigenvalues --- 0.34484 0.34516 0.34569 0.34708 0.34784 Eigenvalues --- 0.35329 0.35414 0.35418 0.35449 0.35485 Eigenvalues --- 0.35499 0.35665 0.35789 0.35835 0.35910 Eigenvalues --- 0.36020 0.38635 0.41022 0.41594 0.42344 Eigenvalues --- 0.42857 0.43030 0.44591 0.45367 0.45843 Eigenvalues --- 0.46624 0.46634 0.46820 0.46888 0.47454 Eigenvalues --- 0.47699 0.48020 0.48200 0.48962 0.51611 Eigenvalues --- 0.52096 0.53606 0.54161 0.56236 0.59315 Eigenvalues --- 0.62493 0.64040 1.26124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.74649083D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37547 0.33677 0.28776 Iteration 1 RMS(Cart)= 0.06266738 RMS(Int)= 0.00036744 Iteration 2 RMS(Cart)= 0.00110350 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28765 -0.00028 0.00116 -0.00282 -0.00167 3.28599 R2 3.24144 0.00020 0.00064 -0.00094 -0.00030 3.24115 R3 2.56153 0.00019 0.00094 -0.00168 -0.00074 2.56079 R4 2.53767 -0.00034 -0.00229 0.00430 0.00201 2.53967 R5 2.64996 -0.00018 -0.00206 0.00389 0.00184 2.65180 R6 1.84454 -0.00020 -0.00182 0.00368 0.00186 1.84640 R7 2.55250 -0.00079 -0.00047 0.00015 -0.00032 2.55218 R8 2.54481 0.00058 0.00173 -0.00284 -0.00111 2.54370 R9 2.73061 -0.00048 -0.00242 0.00430 0.00188 2.73248 R10 2.49731 -0.00004 -0.00019 0.00032 0.00013 2.49745 R11 2.56679 -0.00006 -0.00030 0.00051 0.00021 2.56700 R12 2.49667 -0.00119 -0.00220 0.00333 0.00112 2.49779 R13 2.46427 -0.00017 -0.00079 0.00157 0.00078 2.46505 R14 2.60543 -0.00028 -0.00051 0.00078 0.00028 2.60571 R15 2.19758 -0.00030 -0.00034 0.00057 0.00022 2.19781 R16 2.04430 -0.00016 -0.00024 0.00022 -0.00002 2.04428 R17 2.04283 0.00007 0.00027 -0.00046 -0.00019 2.04264 R18 2.93822 -0.00028 -0.00013 -0.00007 -0.00021 2.93801 R19 2.06193 0.00046 0.00076 -0.00095 -0.00019 2.06174 R20 2.06212 0.00001 0.00053 -0.00107 -0.00054 2.06158 R21 2.96097 -0.00027 -0.00048 0.00108 0.00060 2.96157 R22 2.88205 -0.00015 0.00007 -0.00066 -0.00059 2.88146 R23 2.89946 0.00004 -0.00009 0.00025 0.00016 2.89962 R24 2.84332 -0.00066 -0.00099 0.00149 0.00051 2.84382 R25 2.06668 -0.00023 0.00036 -0.00088 -0.00052 2.06615 R26 2.06415 -0.00005 -0.00016 0.00022 0.00007 2.06422 R27 2.06550 0.00012 0.00024 -0.00030 -0.00005 2.06545 R28 2.06508 -0.00001 -0.00000 -0.00003 -0.00003 2.06505 R29 2.59215 0.00018 0.00010 -0.00013 -0.00003 2.59211 R30 2.04197 -0.00008 -0.00015 0.00018 0.00002 2.04199 R31 2.77728 0.00006 -0.00010 0.00032 0.00022 2.77750 R32 2.70103 0.00031 0.00061 -0.00084 -0.00023 2.70080 R33 2.65139 -0.00036 -0.00076 0.00111 0.00035 2.65175 R34 2.65049 -0.00053 -0.00086 0.00114 0.00028 2.65077 R35 2.61753 0.00017 -0.00005 0.00029 0.00024 2.61776 R36 2.05065 0.00006 0.00029 -0.00050 -0.00021 2.05044 R37 2.65093 -0.00045 -0.00059 0.00066 0.00007 2.65100 R38 2.04982 -0.00002 0.00011 -0.00025 -0.00014 2.04968 R39 2.64890 -0.00031 -0.00052 0.00069 0.00017 2.64906 R40 2.61934 0.00021 0.00000 0.00023 0.00023 2.61957 R41 2.05004 -0.00006 0.00006 -0.00020 -0.00014 2.04990 R42 2.04884 -0.00002 0.00005 -0.00013 -0.00008 2.04876 R43 2.63803 -0.00018 -0.00027 0.00027 0.00001 2.63804 R44 2.63903 0.00023 -0.00003 0.00025 0.00022 2.63925 R45 2.62083 -0.00011 0.00022 -0.00057 -0.00035 2.62048 R46 2.04611 0.00003 -0.00000 0.00006 0.00006 2.04617 R47 2.62060 -0.00018 0.00014 -0.00044 -0.00030 2.62030 R48 2.62899 0.00010 -0.00003 0.00019 0.00016 2.62915 R49 2.04889 -0.00005 -0.00003 -0.00001 -0.00004 2.04885 R50 2.61847 -0.00008 -0.00022 0.00037 0.00015 2.61863 R51 2.04934 0.00001 0.00007 -0.00012 -0.00005 2.04929 A1 1.56404 -0.00039 -0.00083 0.00118 0.00035 1.56439 A2 1.85900 -0.00009 0.00299 -0.00609 -0.00310 1.85590 A3 1.91229 0.00052 0.00005 0.00114 0.00119 1.91348 A4 2.10638 -0.00025 -0.00225 0.00378 0.00153 2.10791 A5 2.26382 -0.00026 0.00212 -0.00472 -0.00260 2.26121 A6 1.78859 -0.00111 -0.00113 -0.00034 -0.00146 1.78712 A7 1.78606 -0.00069 -0.00040 -0.00110 -0.00150 1.78456 A8 1.96161 -0.00005 0.00006 0.00014 0.00020 1.96181 A9 2.00937 0.00114 0.00130 0.00028 0.00159 2.01095 A10 2.12228 -0.00059 -0.00053 -0.00045 -0.00098 2.12129 A11 2.15151 -0.00055 -0.00077 0.00016 -0.00060 2.15091 A12 1.92847 0.00014 0.00017 0.00002 0.00019 1.92866 A13 2.14536 0.00011 0.00018 0.00011 0.00030 2.14566 A14 2.20930 -0.00025 -0.00033 -0.00019 -0.00052 2.20878 A15 1.96797 0.00044 0.00003 0.00105 0.00108 1.96905 A16 1.90301 -0.00015 0.00187 -0.00431 -0.00244 1.90058 A17 1.85506 -0.00016 -0.00121 0.00181 0.00059 1.85565 A18 1.92779 -0.00025 -0.00177 0.00294 0.00117 1.92896 A19 1.91250 -0.00005 0.00042 -0.00096 -0.00054 1.91196 A20 1.89494 0.00017 0.00074 -0.00066 0.00008 1.89502 A21 1.92013 0.00000 0.00120 -0.00303 -0.00183 1.91830 A22 1.92539 -0.00052 -0.00179 0.00359 0.00180 1.92719 A23 1.87026 0.00024 -0.00047 0.00040 -0.00008 1.87018 A24 1.90788 0.00051 0.00086 -0.00001 0.00085 1.90873 A25 1.91439 -0.00060 -0.00095 0.00092 -0.00003 1.91435 A26 1.92559 0.00035 0.00113 -0.00189 -0.00076 1.92483 A27 1.94536 0.00021 -0.00104 0.00168 0.00064 1.94599 A28 1.92968 -0.00023 -0.00178 0.00402 0.00224 1.93193 A29 1.88453 0.00002 0.00085 -0.00166 -0.00081 1.88372 A30 1.91302 -0.00033 -0.00052 -0.00066 -0.00118 1.91184 A31 1.90222 -0.00006 0.00138 -0.00304 -0.00166 1.90056 A32 1.88773 0.00041 0.00125 -0.00053 0.00072 1.88845 A33 1.92307 0.00011 -0.00136 0.00289 0.00153 1.92460 A34 1.92713 0.00007 0.00123 -0.00204 -0.00081 1.92632 A35 1.93061 -0.00008 -0.00016 -0.00003 -0.00019 1.93042 A36 1.89728 -0.00006 0.00046 -0.00090 -0.00044 1.89684 A37 1.89540 -0.00007 -0.00074 0.00105 0.00031 1.89571 A38 1.88948 0.00003 0.00059 -0.00100 -0.00041 1.88907 A39 1.98088 0.00044 0.00048 -0.00062 -0.00014 1.98074 A40 2.13772 0.00067 -0.00096 0.00274 0.00177 2.13949 A41 2.16426 -0.00111 0.00057 -0.00241 -0.00185 2.16241 A42 1.92771 0.00026 0.00031 -0.00005 0.00026 1.92797 A43 2.10772 -0.00012 0.00072 -0.00168 -0.00096 2.10676 A44 2.24742 -0.00013 -0.00104 0.00176 0.00072 2.24814 A45 1.99044 -0.00025 -0.00000 -0.00068 -0.00069 1.98975 A46 2.08822 0.00016 -0.00023 0.00090 0.00066 2.08889 A47 2.20441 0.00009 0.00023 -0.00020 0.00003 2.20444 A48 2.11569 0.00008 0.00075 -0.00134 -0.00060 2.11509 A49 2.09291 0.00013 -0.00012 0.00057 0.00045 2.09336 A50 2.07458 -0.00021 -0.00062 0.00077 0.00015 2.07473 A51 2.10873 0.00014 0.00035 -0.00041 -0.00005 2.10867 A52 2.09822 -0.00016 -0.00091 0.00140 0.00049 2.09872 A53 2.07607 0.00001 0.00054 -0.00096 -0.00043 2.07565 A54 2.09071 0.00015 0.00083 -0.00134 -0.00050 2.09020 A55 2.10002 0.00009 0.00089 -0.00143 -0.00054 2.09948 A56 2.09242 -0.00024 -0.00173 0.00278 0.00105 2.09347 A57 2.09390 0.00010 0.00061 -0.00096 -0.00035 2.09354 A58 2.09628 0.00026 0.00113 -0.00175 -0.00062 2.09566 A59 2.09300 -0.00037 -0.00174 0.00271 0.00097 2.09398 A60 2.09073 0.00025 0.00129 -0.00205 -0.00076 2.08998 A61 2.09260 -0.00025 -0.00173 0.00278 0.00105 2.09365 A62 2.09985 0.00000 0.00043 -0.00073 -0.00030 2.09955 A63 2.10856 0.00004 -0.00013 0.00032 0.00020 2.10876 A64 2.08229 -0.00013 -0.00129 0.00225 0.00096 2.08325 A65 2.09231 0.00009 0.00142 -0.00258 -0.00116 2.09115 A66 2.10019 -0.00070 -0.00084 0.00035 -0.00049 2.09970 A67 2.14101 0.00064 0.00034 0.00033 0.00067 2.14169 A68 2.04194 0.00006 0.00044 -0.00064 -0.00019 2.04174 A69 2.09535 0.00005 0.00020 -0.00041 -0.00021 2.09514 A70 2.08604 -0.00005 -0.00098 0.00181 0.00083 2.08687 A71 2.10180 0.00001 0.00077 -0.00139 -0.00062 2.10118 A72 2.07116 0.00003 0.00093 -0.00179 -0.00086 2.07029 A73 2.07620 -0.00003 -0.00008 0.00012 0.00004 2.07624 A74 2.13583 0.00001 -0.00084 0.00167 0.00083 2.13666 A75 2.06311 0.00000 0.00066 -0.00131 -0.00065 2.06246 A76 2.09942 -0.00004 -0.00136 0.00260 0.00124 2.10066 A77 2.12065 0.00004 0.00070 -0.00129 -0.00059 2.12006 A78 2.08217 0.00006 -0.00006 0.00024 0.00018 2.08235 A79 2.12008 0.00002 0.00081 -0.00154 -0.00072 2.11935 A80 2.08094 -0.00008 -0.00076 0.00130 0.00054 2.08148 A81 2.08347 0.00040 0.00065 -0.00066 -0.00001 2.08346 A82 2.05174 -0.00021 -0.00025 0.00021 -0.00004 2.05170 A83 2.14798 -0.00018 -0.00040 0.00044 0.00005 2.14802 A84 3.13730 0.00027 0.00228 0.00061 0.00289 3.14020 A85 3.14588 -0.00016 -0.00207 0.00185 -0.00022 3.14566 D1 0.00278 -0.00008 -0.00264 0.00473 0.00209 0.00487 D2 3.11826 -0.00015 0.00130 -0.00710 -0.00581 3.11246 D3 0.00500 0.00008 0.00183 -0.00275 -0.00092 0.00408 D4 -3.11103 0.00003 0.00215 -0.00391 -0.00176 -3.11279 D5 1.23874 0.00001 -0.02352 0.04075 0.01723 1.25597 D6 -0.86749 -0.00030 -0.02423 0.04042 0.01619 -0.85130 D7 -2.96420 -0.00057 -0.02428 0.04041 0.01613 -2.94808 D8 0.00259 0.00004 0.00091 -0.00131 -0.00040 0.00219 D9 3.10769 0.00006 -0.00097 0.00351 0.00254 3.11022 D10 -0.00425 -0.00004 -0.00082 0.00102 0.00020 -0.00405 D11 -3.13482 -0.00006 -0.00324 0.00583 0.00259 -3.13222 D12 -3.10505 -0.00006 0.00143 -0.00462 -0.00319 -3.10824 D13 0.04757 -0.00008 -0.00100 0.00019 -0.00080 0.04677 D14 -1.58476 -0.00007 -0.00519 0.01058 0.00539 -1.57938 D15 2.55052 0.00006 -0.00430 0.00921 0.00491 2.55543 D16 0.51093 0.00001 -0.00545 0.01118 0.00573 0.51667 D17 1.51213 -0.00003 -0.00758 0.01667 0.00909 1.52121 D18 -0.63577 0.00010 -0.00669 0.01530 0.00861 -0.62716 D19 -2.67536 0.00005 -0.00784 0.01728 0.00943 -2.66593 D20 -0.00018 -0.00004 -0.00075 0.00124 0.00048 0.00030 D21 3.13315 0.00000 -0.00023 0.00056 0.00033 3.13348 D22 -0.00226 0.00002 0.00029 -0.00066 -0.00037 -0.00263 D23 -3.13543 -0.00002 -0.00025 0.00004 -0.00021 -3.13564 D24 0.00381 0.00001 0.00032 -0.00024 0.00008 0.00389 D25 3.13387 0.00003 0.00285 -0.00527 -0.00241 3.13146 D26 -0.00981 0.00007 0.00267 -0.00533 -0.00266 -0.01247 D27 -3.12484 0.00011 -0.00131 0.00662 0.00530 -3.11954 D28 0.01396 -0.00001 -0.00123 0.00317 0.00194 0.01591 D29 3.14053 -0.00002 -0.00193 0.00395 0.00201 -3.14064 D30 0.91036 0.00012 -0.01043 0.01466 0.00422 0.91458 D31 3.02710 -0.00019 -0.01133 0.01717 0.00584 3.03294 D32 -1.14271 0.00018 -0.00999 0.01542 0.00542 -1.13729 D33 3.04439 0.00005 -0.00929 0.01197 0.00269 3.04708 D34 -1.12206 -0.00026 -0.01019 0.01449 0.00431 -1.11775 D35 0.99132 0.00011 -0.00885 0.01273 0.00389 0.99521 D36 -1.15196 0.00008 -0.00921 0.01238 0.00317 -1.14879 D37 0.96478 -0.00023 -0.01011 0.01489 0.00479 0.96956 D38 3.07815 0.00014 -0.00877 0.01314 0.00437 3.08252 D39 -1.03129 -0.00026 -0.00598 -0.04197 -0.04794 -1.07923 D40 1.10116 -0.00069 -0.00860 -0.03883 -0.04743 1.05373 D41 -3.12006 -0.00031 -0.00759 -0.03818 -0.04577 3.11736 D42 3.13834 -0.00026 -0.00689 -0.04047 -0.04736 3.09098 D43 -1.01239 -0.00070 -0.00951 -0.03734 -0.04685 -1.05924 D44 1.04957 -0.00032 -0.00850 -0.03668 -0.04519 1.00438 D45 1.03178 -0.00006 -0.00697 -0.04042 -0.04739 0.98439 D46 -3.11895 -0.00049 -0.00959 -0.03729 -0.04688 3.11736 D47 -1.05699 -0.00012 -0.00859 -0.03663 -0.04522 -1.10221 D48 -0.03543 0.00026 0.01127 0.00428 0.01555 -0.01988 D49 3.11694 0.00051 0.01632 0.00002 0.01635 3.13329 D50 2.04851 0.00007 0.01189 0.00140 0.01329 2.06180 D51 -1.08230 0.00032 0.01695 -0.00286 0.01409 -1.06821 D52 -2.13202 0.00054 0.01307 0.00078 0.01385 -2.11817 D53 1.02036 0.00079 0.01812 -0.00348 0.01465 1.03501 D54 1.00742 -0.00019 -0.00454 0.00926 0.00472 1.01214 D55 3.10347 -0.00015 -0.00406 0.00869 0.00463 3.10810 D56 -1.08852 -0.00012 -0.00264 0.00610 0.00346 -1.08506 D57 -1.13461 0.00019 -0.00122 0.00348 0.00225 -1.13236 D58 0.96144 0.00023 -0.00074 0.00291 0.00216 0.96360 D59 3.05263 0.00025 0.00068 0.00032 0.00100 3.05363 D60 3.08569 -0.00008 -0.00325 0.00629 0.00304 3.08873 D61 -1.10144 -0.00004 -0.00277 0.00572 0.00295 -1.09850 D62 0.98975 -0.00001 -0.00135 0.00313 0.00178 0.99153 D63 2.37376 -0.00002 -0.00681 0.00714 0.00033 2.37409 D64 -0.79672 -0.00007 -0.00245 -0.00591 -0.00836 -0.80508 D65 -1.75812 -0.00014 -0.00966 0.01151 0.00185 -1.75628 D66 1.35459 -0.00018 -0.00531 -0.00154 -0.00685 1.34774 D67 0.31375 -0.00016 -0.00756 0.00717 -0.00040 0.31335 D68 -2.85673 -0.00021 -0.00321 -0.00588 -0.00909 -2.86582 D69 -0.01159 -0.00005 -0.00078 0.00044 -0.00033 -0.01192 D70 -3.13698 -0.00004 -0.00001 -0.00040 -0.00042 -3.13740 D71 3.10183 -0.00000 -0.00109 0.00165 0.00056 3.10239 D72 -0.02356 0.00001 -0.00033 0.00081 0.00048 -0.02308 D73 2.85918 0.00003 -0.00096 0.00286 0.00190 2.86108 D74 -0.28455 0.00002 -0.00157 0.00385 0.00228 -0.28227 D75 -0.29944 0.00001 -0.00176 0.00373 0.00197 -0.29746 D76 2.84002 0.00001 -0.00237 0.00472 0.00236 2.84238 D77 3.12773 -0.00000 -0.00110 0.00209 0.00100 3.12872 D78 -0.03349 -0.00002 -0.00233 0.00409 0.00176 -0.03172 D79 -0.01175 0.00000 -0.00050 0.00111 0.00062 -0.01113 D80 3.11022 -0.00001 -0.00173 0.00311 0.00138 3.11161 D81 -3.13105 0.00001 0.00119 -0.00216 -0.00097 -3.13203 D82 0.00253 0.00002 0.00168 -0.00296 -0.00128 0.00125 D83 0.00845 0.00000 0.00060 -0.00120 -0.00060 0.00785 D84 -3.14115 0.00001 0.00109 -0.00199 -0.00090 3.14113 D85 0.00674 -0.00001 -0.00012 0.00003 -0.00009 0.00665 D86 3.13852 -0.00001 -0.00039 0.00046 0.00008 3.13860 D87 -3.11548 0.00001 0.00112 -0.00197 -0.00085 -3.11633 D88 0.01631 0.00001 0.00085 -0.00153 -0.00069 0.01562 D89 3.14013 0.00001 0.00069 -0.00128 -0.00059 3.13955 D90 0.00171 0.00001 0.00064 -0.00111 -0.00047 0.00123 D91 0.00830 0.00001 0.00094 -0.00169 -0.00074 0.00756 D92 -3.13012 0.00001 0.00089 -0.00152 -0.00063 -3.13075 D93 3.13981 -0.00000 -0.00059 0.00119 0.00061 3.14041 D94 0.00174 -0.00001 -0.00103 0.00178 0.00075 0.00249 D95 -0.00496 -0.00000 -0.00053 0.00103 0.00049 -0.00446 D96 3.14016 -0.00002 -0.00097 0.00161 0.00064 3.14079 D97 -0.00020 -0.00000 -0.00009 0.00013 0.00005 -0.00015 D98 -3.13374 -0.00001 -0.00057 0.00091 0.00034 -3.13339 D99 3.13786 0.00001 0.00035 -0.00044 -0.00009 3.13776 D100 0.00432 0.00000 -0.00013 0.00033 0.00020 0.00452 D101 -3.12848 0.00005 0.00192 -0.00195 -0.00003 -3.12851 D102 0.01003 0.00012 0.00073 0.00124 0.00198 0.01201 D103 0.00293 -0.00018 -0.00286 0.00208 -0.00078 0.00215 D104 3.14144 -0.00012 -0.00404 0.00528 0.00123 -3.14052 D105 -0.01413 0.00028 0.00038 0.00237 0.00276 -0.01138 D106 3.12827 -0.00008 -0.00247 0.00264 0.00018 3.12845 D107 3.13790 0.00053 0.00529 -0.00176 0.00353 3.14143 D108 -0.00287 0.00016 0.00244 -0.00149 0.00095 -0.00192 D109 3.14046 0.00008 0.00134 -0.00115 0.00020 3.14066 D110 -0.00109 0.00007 0.00140 -0.00142 -0.00002 -0.00110 D111 0.00198 0.00001 0.00255 -0.00438 -0.00183 0.00015 D112 -3.13957 0.00001 0.00260 -0.00465 -0.00204 3.14157 D113 3.14063 0.00006 0.00072 -0.00025 0.00047 3.14110 D114 -0.00006 -0.00005 -0.00072 0.00068 -0.00004 -0.00010 D115 -0.00101 0.00007 0.00067 0.00002 0.00069 -0.00032 D116 3.14149 -0.00004 -0.00078 0.00095 0.00017 -3.14153 D117 0.00112 -0.00009 -0.00114 0.00061 -0.00052 0.00059 D118 -3.13859 -0.00017 -0.00167 0.00036 -0.00131 -3.13989 D119 -3.14139 0.00001 0.00033 -0.00033 -0.00000 -3.14139 D120 0.00209 -0.00006 -0.00020 -0.00058 -0.00078 0.00131 D121 -3.13994 -0.00038 -0.00325 0.00041 -0.00283 3.14042 D122 0.00086 -0.00002 -0.00044 0.00014 -0.00030 0.00056 D123 -0.00019 -0.00031 -0.00272 0.00065 -0.00207 -0.00226 D124 3.14061 0.00005 0.00008 0.00038 0.00046 3.14107 Item Value Threshold Converged? Maximum Force 0.001193 0.000002 NO RMS Force 0.000277 0.000001 NO Maximum Displacement 0.239220 0.000006 NO RMS Displacement 0.062753 0.000004 NO Predicted change in Energy=-8.656147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965496 7.968533 6.707828 2 9 0 -2.013471 10.791377 2.764975 3 9 0 2.404847 9.339017 -0.024010 4 8 0 1.082492 8.458313 4.497055 5 7 0 1.105641 11.242558 5.083950 6 7 0 2.094910 10.990471 5.968144 7 7 0 2.704853 12.642151 4.546308 8 7 0 -0.485412 7.385408 6.501706 9 7 0 3.765270 4.163545 11.963019 10 6 0 3.027589 11.853021 5.603835 11 6 0 1.487389 12.224289 4.245874 12 6 0 -0.118642 10.473445 5.104389 13 6 0 -0.057032 9.217520 4.190037 14 6 0 -1.354706 8.362647 4.393343 15 6 0 -1.378104 7.145274 3.459599 16 6 0 -1.470691 7.903642 5.821819 17 6 0 -2.182267 7.260595 8.059525 18 6 0 -0.861009 7.022858 7.777949 19 6 0 2.983555 4.653553 11.254886 20 6 0 0.127625 6.422287 8.684704 21 6 0 -0.104972 6.347396 10.066508 22 6 0 0.825430 5.766092 10.912313 23 6 0 2.019684 5.251907 10.385666 24 6 0 2.268187 5.329017 9.008201 25 6 0 1.328015 5.909512 8.171121 26 6 0 0.069035 9.648723 2.732916 27 6 0 1.193511 9.290731 1.987141 28 6 0 1.309802 9.698945 0.667001 29 6 0 0.339175 10.462733 0.036780 30 6 0 -0.787929 10.825579 0.767301 31 6 0 -0.901875 10.416829 2.086450 32 1 0 3.972514 11.919017 6.126350 33 1 0 0.853533 12.602460 3.456191 34 1 0 0.909515 8.041118 5.363484 35 1 0 -2.215268 8.998318 4.167962 36 1 0 -2.732314 7.040676 8.963256 37 1 0 -1.013331 6.762003 10.491137 38 1 0 0.638108 5.715249 11.979451 39 1 0 3.192081 4.931990 8.601389 40 1 0 1.515703 5.962855 7.104666 41 1 0 1.971871 8.694611 2.446732 42 1 0 0.464443 10.763478 -0.997321 43 1 0 -1.580091 11.420700 0.326483 44 1 0 -0.946992 11.119979 4.810851 45 1 0 -0.269154 10.164176 6.139692 46 1 0 -0.497683 6.521313 3.629113 47 1 0 -2.273066 6.544407 3.640228 48 1 0 -1.384632 7.462694 2.413958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.941750 0.000000 3 F 8.719888 5.423037 0.000000 4 O 4.638276 4.245972 4.792107 0.000000 5 N 5.470866 3.912809 5.603808 2.845524 0.000000 6 N 5.940282 5.213322 6.223285 3.098535 1.350556 7 N 7.659486 5.372253 5.646991 4.487648 2.192122 8 N 2.556040 5.281927 7.399673 2.761896 4.406709 9 N 9.348699 12.725016 13.127266 9.021250 10.222898 10 C 7.226694 5.882049 6.195213 4.066007 2.082506 11 C 6.633314 4.062305 5.234352 3.795999 1.346068 12 C 4.117059 3.027263 5.827126 2.423290 1.445967 13 C 4.044552 2.887124 4.881987 1.403271 2.500333 14 C 2.847246 2.997379 5.882223 2.441279 3.850212 15 C 3.707905 3.765669 5.590954 2.975721 5.059174 16 C 1.738868 4.240038 7.159177 2.929403 4.281390 17 C 1.715141 6.366096 9.523917 4.978391 5.959901 18 C 2.543290 6.376505 8.769320 4.074554 5.378774 19 C 8.188775 11.606970 12.227100 7.984894 9.220738 20 C 3.983254 7.662665 9.462281 4.753270 6.095651 21 C 4.700151 8.758067 10.819776 6.073290 7.089012 22 C 6.074501 9.984587 11.613076 6.962017 8.002501 23 C 6.764508 10.248268 11.189913 6.770163 8.051805 24 C 6.296840 9.335301 9.883299 5.616832 7.191747 25 C 4.981469 8.014023 8.948813 4.478329 6.166155 26 C 5.275542 2.375609 3.626648 2.357193 3.023611 27 C 6.428875 3.625148 2.348275 2.646680 3.661636 28 C 7.600269 4.079099 1.343938 4.032387 4.683360 29 C 7.851418 3.617457 2.352326 4.946137 5.164254 30 C 6.942216 2.343891 3.609690 4.797237 4.732117 31 C 5.622261 1.355112 4.068186 3.685717 3.700940 32 H 8.005024 6.957186 6.851344 4.794091 3.124605 33 H 6.828719 3.460855 5.016816 4.278993 2.135999 34 H 4.102224 4.781216 5.739831 0.977073 3.219600 35 H 2.841517 2.285642 6.247733 3.357845 4.111457 36 H 2.449949 7.280328 10.603950 6.042300 6.887287 37 H 4.424939 8.770958 11.353116 6.572591 7.335058 38 H 6.771503 10.849171 12.662390 7.981737 8.849727 39 H 7.121933 9.772100 9.717980 5.807830 7.519899 40 H 4.925583 7.389358 7.937699 3.635191 5.668043 41 H 6.562143 4.514494 2.589844 2.247366 3.767932 42 H 8.885129 4.505076 2.596458 5.990320 6.133719 43 H 7.386364 2.555408 4.509544 5.767041 5.466112 44 H 4.195770 2.330443 6.146750 3.361806 2.074346 45 H 3.523335 3.850291 6.769224 2.726751 2.041460 46 H 4.202741 4.612786 5.450637 2.646175 5.193973 47 H 3.452211 4.343986 6.566534 3.956887 5.964279 48 H 4.603512 3.405699 4.881028 3.378942 5.255254 6 7 8 9 10 6 N 0.000000 7 N 2.263116 0.000000 8 N 4.465336 6.452497 0.000000 9 N 9.237724 11.314541 7.633783 0.000000 10 C 1.321591 1.358399 5.753860 10.005570 0.000000 11 C 2.203997 1.321774 5.691703 11.389410 2.086651 12 C 2.431707 3.603729 3.409250 10.096555 3.471519 13 C 3.306943 4.413959 2.980597 10.028555 4.296460 14 C 4.613600 5.900641 2.481102 10.057167 5.731711 15 C 5.756749 6.933046 3.179462 10.375603 6.794907 16 C 4.718415 6.443258 1.304450 8.894827 5.989962 17 C 6.048148 8.073895 2.306880 7.759006 7.366369 18 C 5.268283 7.398333 1.378881 6.862430 6.571030 19 C 8.300353 10.435535 6.487641 1.163030 9.152522 20 C 5.667294 7.902856 2.463513 5.392748 6.884361 21 C 6.572231 8.831289 3.732294 4.831638 7.748567 22 C 7.304145 9.557115 4.877904 3.509245 8.371389 23 C 7.242325 9.443689 5.090429 2.592228 8.213189 24 C 6.428377 8.577942 4.253653 3.511486 7.397907 25 C 5.590830 7.769388 2.872931 4.833953 6.693640 26 C 4.046129 4.381386 4.431003 11.355357 4.674842 27 C 4.421541 4.479454 5.179801 11.507394 4.796837 28 C 5.512399 5.065338 6.528325 12.816785 5.653597 29 C 6.208236 5.539146 7.207298 13.915929 6.336605 30 C 5.948673 5.457138 6.694004 13.800667 6.245468 31 C 4.937341 4.900148 5.371912 12.586994 5.465833 32 H 2.100624 2.150911 6.369270 9.708604 1.081786 33 H 3.232558 2.148794 6.187533 12.331246 3.146514 34 H 3.235654 5.006048 1.916070 8.169747 4.367449 35 H 5.078086 6.134187 3.322686 10.950104 6.139919 36 H 6.919080 8.969322 3.350618 7.713304 8.223190 37 H 6.928100 9.151066 4.072209 5.635020 8.132233 38 H 8.129333 10.368463 5.835873 3.491017 9.166807 39 H 6.696489 8.725117 4.894066 3.495655 7.544075 40 H 5.186915 7.250673 2.528177 5.648156 6.263573 41 H 4.205527 4.530845 4.918848 10.691424 4.588833 42 H 7.157350 6.267430 8.279432 14.913919 7.164641 43 H 6.746782 6.136743 7.457566 14.718973 7.019121 44 H 3.257187 3.965220 4.125417 11.034079 4.118674 45 H 2.510177 4.186161 2.810582 9.284142 3.742706 46 H 5.671506 6.968654 2.999767 9.653281 6.689856 47 H 6.653262 7.923582 3.477219 10.554565 7.754617 48 H 6.097923 6.935242 4.186198 11.339772 6.994139 11 12 13 14 15 11 C 0.000000 12 C 2.526230 0.000000 13 C 3.380682 1.554729 0.000000 14 C 4.797033 2.547334 1.567195 0.000000 15 C 5.884358 3.920242 2.563781 1.534412 0.000000 16 C 5.468257 2.991092 2.527335 1.504886 2.482695 17 C 7.255934 4.828435 4.828988 3.916666 4.671113 18 C 6.711588 4.427819 4.282060 3.673463 4.350921 19 C 10.425009 9.017948 8.943549 8.925171 9.273577 20 C 7.430707 5.412133 5.296174 4.937417 5.485585 21 C 8.423376 6.453456 6.540094 6.148812 6.775597 22 C 9.305263 7.535412 7.607897 7.347930 7.893076 23 C 9.305616 7.728439 7.643602 7.547923 7.943563 24 C 8.416304 6.884899 6.613759 6.604936 6.883400 25 C 7.437028 5.685697 5.358200 5.242755 5.572129 26 C 3.306707 2.517792 1.524805 2.537331 2.981532 27 C 3.714028 3.582987 2.534160 3.625542 3.658459 28 C 4.383746 4.725538 3.809433 4.771888 4.641624 29 C 4.705098 5.088258 4.353972 5.124376 5.066584 30 C 4.385650 4.402530 3.851647 4.419892 4.597980 31 C 3.693049 3.118432 2.564601 3.121934 3.579861 32 H 3.131330 4.457761 5.223469 6.635537 7.650444 33 H 1.080919 2.862584 3.581268 4.871405 5.895854 34 H 4.368285 2.653385 1.922268 2.484201 3.108137 35 H 4.911479 2.729237 2.169451 1.093362 2.153228 36 H 8.181041 5.788440 5.888922 4.952729 5.668780 37 H 8.665649 6.602448 6.829929 6.313611 7.051416 38 H 10.143820 8.395211 8.568786 8.278228 8.871186 39 H 8.663378 7.341500 6.955756 7.081691 7.226564 40 H 6.883244 5.197847 4.643426 4.620555 4.801952 41 H 3.991273 3.820685 2.725618 3.868541 3.827359 42 H 5.538184 6.136365 5.437886 6.175156 6.029139 43 H 5.041509 5.085422 4.701145 5.093313 5.304384 44 H 2.732199 1.091025 2.190157 2.818407 4.220191 45 H 3.303945 1.090942 2.177684 2.733801 4.186459 46 H 6.069995 4.235500 2.788968 2.170034 1.092338 47 H 6.838779 4.714091 3.515485 2.171766 1.092990 48 H 5.854674 4.231521 2.827790 2.174574 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.434580 0.000000 18 C 2.230233 1.371687 0.000000 19 C 7.740905 6.610047 5.699419 0.000000 20 C 3.597935 2.535588 1.469791 4.229727 0.000000 21 C 4.722762 3.029368 2.503067 3.717572 1.403244 22 C 5.979501 4.406607 3.774623 2.452061 2.424823 23 C 6.327963 5.205972 4.270228 1.429202 2.800526 24 C 5.546254 4.943432 3.764902 2.452672 2.425262 25 C 4.162755 3.762972 2.487157 3.718582 1.402727 26 C 3.867478 6.256539 5.763030 10.299035 6.770311 27 C 4.871011 7.238175 6.549638 10.516595 7.363521 28 C 6.125880 8.531677 7.901863 11.847393 8.741715 29 C 6.579608 8.998655 8.555634 12.906790 9.547594 30 C 5.878098 8.235886 7.975915 12.739994 9.105630 31 C 4.537912 6.875961 6.626754 11.505309 7.781593 32 H 6.770854 7.957348 7.075527 8.948010 7.179303 33 H 5.751271 7.677389 7.262865 11.337626 8.127659 34 H 2.427829 4.175760 3.162475 7.105340 3.776568 35 H 2.118479 4.262046 4.332258 9.804552 5.703160 36 H 3.493570 1.080576 2.215187 6.604626 2.939259 37 H 4.828565 2.743673 2.729951 4.583009 2.163420 38 H 6.866770 5.070347 4.648635 2.674568 3.408203 39 H 6.188552 5.882146 4.634364 2.676202 3.408639 40 H 3.785618 4.033717 2.688062 4.592733 2.152757 41 H 4.885497 7.128584 6.264331 9.743574 6.890355 42 H 7.643564 10.064876 9.630910 13.920980 10.616073 43 H 6.525365 8.801650 8.682306 13.640057 9.887381 44 H 3.411912 5.193711 5.059393 9.939289 6.183029 45 H 2.579681 3.971970 3.591943 8.192209 4.542714 46 H 2.768670 4.797177 4.194806 8.588362 5.095078 47 H 2.692705 4.477874 4.398131 9.444067 5.587930 48 H 3.437347 5.705216 5.407405 10.253503 6.533882 21 22 23 24 25 21 C 0.000000 22 C 1.385261 0.000000 23 C 2.411663 1.402849 0.000000 24 C 2.790876 2.428627 1.401824 0.000000 25 C 2.416130 2.790573 2.411443 1.386218 0.000000 26 C 8.044291 9.085676 9.038894 7.929396 6.718691 27 C 8.696290 9.602982 9.355740 8.132981 7.049280 28 C 10.078948 10.984915 10.711326 9.465219 8.406661 29 C 10.850286 11.856311 11.707957 10.514871 9.374280 30 C 10.343878 11.450878 11.465664 10.366507 9.135726 31 C 8.993146 10.124663 10.202397 9.156733 7.893766 32 H 7.949446 8.406430 8.148967 7.391745 6.876672 33 H 9.151003 10.115853 10.168980 9.258997 8.200687 34 H 5.100619 5.997693 5.851023 4.741881 3.549889 35 H 6.802469 8.073376 8.404180 7.549373 6.174209 36 H 2.932700 4.252168 5.272990 5.285528 4.288739 37 H 1.085046 2.133137 3.389792 3.875681 3.404573 38 H 2.147353 1.084646 2.159534 3.410962 3.875188 39 H 3.875630 3.411325 2.158820 1.084761 2.148354 40 H 3.398083 3.874710 3.394761 2.142762 1.084159 41 H 8.239156 9.030870 8.653390 7.380237 6.398434 42 H 11.926204 12.920665 12.742393 11.528110 10.409951 43 H 11.080726 12.240136 12.336918 11.282290 10.018415 44 H 7.149020 8.308636 8.620556 7.841579 6.604244 45 H 5.478563 6.581730 6.884581 6.168079 4.977933 46 H 6.451707 7.440833 7.321170 6.164916 4.933286 47 H 6.785022 7.942901 8.099332 7.135494 5.822359 48 H 7.838555 8.943426 8.945673 7.834519 6.551011 26 27 28 29 30 26 C 0.000000 27 C 1.395988 0.000000 28 C 2.410400 1.386698 0.000000 29 C 2.829264 2.430512 1.386604 0.000000 30 C 2.446021 2.787449 2.383242 1.391288 0.000000 31 C 1.396629 2.380883 2.724282 2.396552 1.385718 32 H 5.648609 5.635938 6.467089 7.239114 7.250988 33 H 3.140562 3.638852 4.051933 4.066370 3.616882 34 H 3.195417 3.611354 4.996556 5.879055 5.635552 35 H 2.774964 4.057248 5.017342 5.073101 4.115905 36 H 7.312086 8.315109 9.603798 10.041239 9.234706 37 H 8.348333 9.142350 10.513620 11.172209 10.541178 38 H 10.064515 10.627267 12.012182 12.855168 12.404086 39 H 8.151072 8.169528 9.445705 10.586818 10.580540 40 H 5.898361 6.112906 7.446092 8.460977 8.313543 41 H 2.147793 1.082787 2.148130 3.405851 3.870143 42 H 3.913271 3.406984 2.148915 1.084207 2.164759 43 H 3.413274 3.871359 3.381106 2.164534 1.084440 44 H 2.741299 3.987636 4.927874 4.987780 4.057372 45 H 3.462108 4.488427 5.714883 6.140418 5.437754 46 H 3.302276 3.636741 4.705152 5.398146 5.176960 47 H 3.993173 4.721457 5.623890 5.929749 5.365425 48 H 2.644543 3.189156 3.913139 4.197943 3.791640 31 32 33 34 35 31 C 0.000000 32 H 6.506691 0.000000 33 H 3.120038 4.162317 0.000000 34 H 4.434421 5.000202 4.944365 0.000000 35 H 2.840751 7.117191 4.786857 3.479910 0.000000 36 H 7.876508 8.763615 8.609269 5.217486 5.205242 37 H 9.165638 8.396714 9.332019 5.623726 6.813831 38 H 11.061097 9.157717 10.960203 7.018144 8.940897 39 H 9.449252 7.453418 9.527748 5.035952 8.088864 40 H 7.131974 6.516815 7.604879 2.778192 5.635460 41 H 3.369608 5.285731 4.188195 3.172239 4.537290 42 H 3.390669 8.024246 4.833945 6.933194 6.080854 43 H 2.136637 8.044762 4.136926 6.556760 4.585668 44 H 2.814039 5.154662 2.697174 3.637500 2.554070 45 H 4.110102 4.590358 3.795633 2.549340 3.005712 46 H 4.209302 7.440031 6.231857 2.701492 3.062027 47 H 4.392043 8.606655 6.819788 3.916450 2.510682 48 H 3.011184 7.895548 5.702003 3.781189 2.474798 36 37 38 39 40 36 H 0.000000 37 H 2.316674 0.000000 38 H 4.713166 2.457239 0.000000 39 H 6.298886 4.960402 4.306689 0.000000 40 H 4.760432 4.301493 4.959336 2.472470 0.000000 41 H 8.205482 8.795388 10.076123 7.316149 5.419126 42 H 11.103675 12.254806 13.925207 11.557747 9.475934 43 H 9.752235 11.195752 13.162988 11.547773 9.236654 44 H 6.088559 7.159749 9.116604 8.354120 6.158115 45 H 4.878107 5.573477 7.397220 6.739130 4.665617 46 H 5.806582 6.885578 8.465689 6.392483 4.055252 47 H 5.365801 6.969162 8.871587 7.555187 5.166750 48 H 6.699824 8.116011 9.931952 8.101547 5.715260 41 42 43 44 45 41 H 0.000000 42 H 4.291160 0.000000 43 H 4.954135 2.522799 0.000000 44 H 4.471155 5.987829 4.538811 0.000000 45 H 4.562868 7.199603 6.090223 1.771678 0.000000 46 H 3.495704 6.350239 6.006910 4.769288 4.430088 47 H 4.905844 6.841154 5.936275 4.905577 4.833810 48 H 3.575585 5.094221 4.479015 4.394582 4.735334 46 47 48 46 H 0.000000 47 H 1.775568 0.000000 48 H 1.774676 1.770961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285933 0.0720522 0.0654100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3161270228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.019289 -0.002310 0.001447 Rot= 1.000000 -0.000063 -0.000297 0.000556 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1608 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3153 763. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20028539 A.U. after 10 cycles NFock= 10 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 -0.000228923 0.000519329 -0.000118206 2 9 -0.000368259 0.000290130 0.000334024 3 9 -0.000935196 0.000299221 0.000467829 4 8 -0.001397455 0.000466800 -0.000024915 5 7 -0.000436236 -0.001039885 0.000822204 6 7 -0.000183425 -0.000468588 0.000172887 7 7 -0.000879998 -0.000285507 -0.000296765 8 7 -0.000330919 0.000516558 0.000585113 9 7 -0.000350780 0.000319144 -0.000354149 10 6 -0.000816684 0.000168954 -0.000527822 11 6 0.001433600 0.001033717 0.000218469 12 6 0.000974029 0.000052134 -0.000216661 13 6 0.000683251 -0.000221830 0.000150300 14 6 0.000449922 0.000007272 0.000167908 15 6 -0.000106065 -0.000192111 0.000174212 16 6 0.000191083 -0.000403429 -0.000362223 17 6 -0.000002814 -0.000120199 -0.000104886 18 6 0.000262741 -0.000050493 -0.000096230 19 6 0.000582378 -0.000592061 0.000664494 20 6 0.000212475 0.000003596 0.000032119 21 6 0.000369255 -0.000252346 -0.000492643 22 6 0.000146076 0.000029964 -0.000713653 23 6 0.000136440 0.000027254 0.000082113 24 6 -0.000738404 0.000266469 0.000417296 25 6 -0.000370262 0.000121838 0.000171516 26 6 -0.000003792 -0.000031926 -0.000418783 27 6 -0.000125186 0.000017941 0.000173150 28 6 0.000976495 -0.000227399 -0.000635541 29 6 0.000000633 -0.000060769 0.000029654 30 6 0.000063282 -0.000058320 0.000104834 31 6 0.000388656 0.000089397 -0.000199170 32 1 -0.000095244 -0.000005952 -0.000065852 33 1 0.000097898 0.000012894 -0.000247259 34 1 0.000743879 -0.000383297 -0.000441661 35 1 -0.000145773 0.000209516 -0.000112366 36 1 0.000081924 -0.000046661 -0.000068987 37 1 -0.000109174 0.000145847 -0.000073935 38 1 0.000235966 -0.000100431 0.000051039 39 1 0.000050345 -0.000018481 0.000209351 40 1 -0.000190090 0.000165240 -0.000087679 41 1 -0.000026664 0.000119927 0.000141851 42 1 0.000120833 -0.000054551 0.000055412 43 1 -0.000092540 0.000004331 0.000085036 44 1 -0.000285969 0.000182068 -0.000343595 45 1 -0.000049919 -0.000248251 0.000494672 46 1 0.000108262 0.000120172 0.000027470 47 1 -0.000064383 -0.000217336 0.000040494 48 1 0.000024733 -0.000109888 0.000129536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433600 RMS 0.000388335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570004 RMS 0.000287442 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= 5.39D-06 DEPred=-8.66D-05 R=-6.22D-02 Trust test=-6.22D-02 RLast= 1.51D-01 DXMaxT set to 1.03D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00311 0.00435 0.00639 0.00818 Eigenvalues --- 0.01095 0.01166 0.01239 0.01514 0.01577 Eigenvalues --- 0.01693 0.01705 0.01761 0.01766 0.01792 Eigenvalues --- 0.02003 0.02069 0.02074 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02174 0.02178 0.02204 Eigenvalues --- 0.02209 0.02211 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02267 0.02345 0.02464 Eigenvalues --- 0.02514 0.02542 0.02601 0.04171 0.04492 Eigenvalues --- 0.04878 0.05382 0.05415 0.05575 0.05613 Eigenvalues --- 0.05903 0.06476 0.07209 0.09607 0.12632 Eigenvalues --- 0.15468 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16343 0.16607 Eigenvalues --- 0.17623 0.18801 0.19941 0.21907 0.22046 Eigenvalues --- 0.22333 0.22735 0.23216 0.23524 0.23697 Eigenvalues --- 0.23731 0.24334 0.24622 0.24916 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25153 Eigenvalues --- 0.26124 0.27123 0.27859 0.28953 0.29068 Eigenvalues --- 0.30356 0.31054 0.33311 0.33616 0.34416 Eigenvalues --- 0.34482 0.34563 0.34619 0.34674 0.34962 Eigenvalues --- 0.35339 0.35413 0.35415 0.35450 0.35488 Eigenvalues --- 0.35499 0.35665 0.35806 0.35855 0.35900 Eigenvalues --- 0.35988 0.39117 0.41092 0.41618 0.42347 Eigenvalues --- 0.42866 0.42992 0.44595 0.45369 0.46157 Eigenvalues --- 0.46622 0.46665 0.46800 0.46888 0.47503 Eigenvalues --- 0.47736 0.48024 0.48247 0.49067 0.51508 Eigenvalues --- 0.52042 0.53656 0.54146 0.56436 0.59441 Eigenvalues --- 0.62786 0.64034 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.69665845D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31963 0.22957 0.15580 0.29500 Iteration 1 RMS(Cart)= 0.03775424 RMS(Int)= 0.00012188 Iteration 2 RMS(Cart)= 0.00039293 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28599 0.00005 0.00204 0.00000 0.00204 3.28802 R2 3.24115 0.00019 0.00077 0.00000 0.00078 3.24192 R3 2.56079 0.00055 0.00131 0.00000 0.00131 2.56210 R4 2.53967 -0.00108 -0.00330 0.00000 -0.00330 2.53638 R5 2.65180 -0.00068 -0.00299 0.00000 -0.00299 2.64881 R6 1.84640 -0.00036 -0.00271 0.00000 -0.00271 1.84369 R7 2.55218 -0.00058 -0.00027 0.00000 -0.00027 2.55191 R8 2.54370 0.00087 0.00228 0.00000 0.00228 2.54598 R9 2.73248 -0.00106 -0.00332 0.00000 -0.00332 2.72916 R10 2.49745 -0.00005 -0.00025 0.00000 -0.00025 2.49719 R11 2.56700 -0.00021 -0.00040 0.00000 -0.00040 2.56660 R12 2.49779 -0.00146 -0.00272 0.00000 -0.00272 2.49507 R13 2.46505 -0.00028 -0.00115 0.00000 -0.00116 2.46390 R14 2.60571 -0.00046 -0.00061 0.00000 -0.00061 2.60510 R15 2.19781 -0.00059 -0.00045 0.00000 -0.00045 2.19736 R16 2.04428 -0.00012 -0.00022 0.00000 -0.00022 2.04406 R17 2.04264 0.00013 0.00035 0.00000 0.00035 2.04299 R18 2.93801 -0.00047 0.00006 0.00000 0.00006 2.93807 R19 2.06174 0.00042 0.00077 0.00000 0.00077 2.06251 R20 2.06158 0.00055 0.00080 0.00000 0.00080 2.06238 R21 2.96157 -0.00035 -0.00060 0.00000 -0.00060 2.96097 R22 2.88146 -0.00002 0.00034 0.00000 0.00034 2.88180 R23 2.89962 0.00009 -0.00018 0.00000 -0.00018 2.89944 R24 2.84382 -0.00040 -0.00103 0.00000 -0.00103 2.84279 R25 2.06615 0.00026 0.00070 0.00000 0.00070 2.06685 R26 2.06422 0.00002 -0.00019 0.00000 -0.00019 2.06403 R27 2.06545 0.00018 0.00026 0.00000 0.00026 2.06571 R28 2.06505 -0.00016 0.00001 0.00000 0.00001 2.06506 R29 2.59211 0.00002 0.00007 0.00000 0.00007 2.59219 R30 2.04199 -0.00009 -0.00016 0.00000 -0.00016 2.04183 R31 2.77750 -0.00012 -0.00022 0.00000 -0.00022 2.77729 R32 2.70080 0.00046 0.00070 0.00000 0.00070 2.70150 R33 2.65175 -0.00056 -0.00091 0.00000 -0.00091 2.65084 R34 2.65077 -0.00074 -0.00095 0.00000 -0.00095 2.64982 R35 2.61776 0.00010 -0.00019 0.00000 -0.00019 2.61758 R36 2.05044 0.00012 0.00039 0.00000 0.00039 2.05083 R37 2.65100 -0.00053 -0.00058 0.00000 -0.00058 2.65042 R38 2.04968 0.00001 0.00018 0.00000 0.00018 2.04987 R39 2.64906 -0.00041 -0.00059 0.00000 -0.00059 2.64848 R40 2.61957 0.00018 -0.00013 0.00000 -0.00013 2.61944 R41 2.04990 -0.00003 0.00013 0.00000 0.00013 2.05004 R42 2.04876 0.00006 0.00009 0.00000 0.00009 2.04886 R43 2.63804 -0.00027 -0.00027 0.00000 -0.00027 2.63777 R44 2.63925 -0.00006 -0.00019 0.00000 -0.00019 2.63906 R45 2.62048 0.00005 0.00041 0.00000 0.00041 2.62089 R46 2.04617 -0.00002 -0.00003 0.00000 -0.00003 2.04614 R47 2.62030 -0.00009 0.00032 0.00000 0.00032 2.62062 R48 2.62915 0.00013 -0.00012 0.00000 -0.00012 2.62903 R49 2.04885 -0.00005 -0.00001 0.00000 -0.00001 2.04885 R50 2.61863 -0.00017 -0.00029 0.00000 -0.00029 2.61834 R51 2.04929 0.00004 0.00009 0.00000 0.00009 2.04939 A1 1.56439 -0.00025 -0.00088 0.00000 -0.00088 1.56351 A2 1.85590 0.00157 0.00465 0.00000 0.00465 1.86055 A3 1.91348 0.00014 -0.00062 0.00000 -0.00062 1.91285 A4 2.10791 -0.00025 -0.00303 0.00000 -0.00303 2.10487 A5 2.26121 0.00012 0.00352 0.00000 0.00353 2.26474 A6 1.78712 -0.00066 -0.00026 0.00000 -0.00026 1.78686 A7 1.78456 -0.00019 0.00044 0.00000 0.00044 1.78500 A8 1.96181 0.00018 0.00006 0.00000 0.00006 1.96187 A9 2.01095 0.00065 0.00037 0.00000 0.00037 2.01132 A10 2.12129 -0.00031 0.00004 0.00000 0.00004 2.12133 A11 2.15091 -0.00033 -0.00040 0.00000 -0.00040 2.15051 A12 1.92866 0.00007 0.00007 0.00000 0.00007 1.92873 A13 2.14566 0.00011 0.00001 0.00000 0.00001 2.14567 A14 2.20878 -0.00018 -0.00004 0.00000 -0.00004 2.20874 A15 1.96905 0.00032 -0.00055 0.00000 -0.00055 1.96850 A16 1.90058 0.00003 0.00322 0.00000 0.00322 1.90380 A17 1.85565 -0.00014 -0.00162 0.00000 -0.00162 1.85402 A18 1.92896 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0.00114 2.10062 A56 2.09347 -0.00040 -0.00221 0.00000 -0.00221 2.09126 A57 2.09354 0.00023 0.00078 0.00000 0.00078 2.09432 A58 2.09566 0.00036 0.00139 0.00000 0.00139 2.09705 A59 2.09398 -0.00059 -0.00217 0.00000 -0.00217 2.09181 A60 2.08998 0.00040 0.00164 0.00000 0.00164 2.09161 A61 2.09365 -0.00042 -0.00221 0.00000 -0.00221 2.09144 A62 2.09955 0.00002 0.00058 0.00000 0.00058 2.10013 A63 2.10876 -0.00002 -0.00023 0.00000 -0.00023 2.10853 A64 2.08325 -0.00025 -0.00174 0.00000 -0.00174 2.08151 A65 2.09115 0.00027 0.00198 0.00000 0.00198 2.09313 A66 2.09970 -0.00014 -0.00044 0.00000 -0.00043 2.09927 A67 2.14169 -0.00007 -0.00016 0.00000 -0.00016 2.14153 A68 2.04174 0.00021 0.00056 0.00000 0.00056 2.04230 A69 2.09514 -0.00003 0.00028 0.00000 0.00028 2.09542 A70 2.08687 -0.00012 -0.00140 0.00000 -0.00140 2.08547 A71 2.10118 0.00015 0.00111 0.00000 0.00111 2.10229 A72 2.07029 0.00017 0.00136 0.00000 0.00136 2.07166 A73 2.07624 -0.00007 -0.00010 0.00000 -0.00010 2.07614 A74 2.13666 -0.00011 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D8 0.00219 0.00004 0.00096 0.00000 0.00096 0.00315 D9 3.11022 0.00005 -0.00244 0.00000 -0.00245 3.10778 D10 -0.00405 -0.00001 -0.00084 0.00000 -0.00084 -0.00489 D11 -3.13222 -0.00011 -0.00439 0.00000 -0.00439 -3.13662 D12 -3.10824 -0.00002 0.00316 0.00000 0.00316 -3.10509 D13 0.04677 -0.00012 -0.00040 0.00000 -0.00040 0.04637 D14 -1.57938 -0.00002 -0.00776 0.00000 -0.00776 -1.58714 D15 2.55543 0.00005 -0.00693 0.00000 -0.00693 2.54851 D16 0.51667 -0.00006 -0.00841 0.00000 -0.00841 0.50825 D17 1.52121 -0.00001 -0.01207 0.00000 -0.01207 1.50915 D18 -0.62716 0.00006 -0.01123 0.00000 -0.01123 -0.63839 D19 -2.66593 -0.00005 -0.01272 0.00000 -0.01272 -2.67865 D20 0.00030 -0.00006 -0.00082 0.00000 -0.00082 -0.00052 D21 3.13348 0.00000 -0.00040 0.00000 -0.00040 3.13308 D22 -0.00263 0.00005 0.00034 0.00000 0.00034 -0.00229 D23 -3.13564 -0.00001 -0.00009 0.00000 -0.00009 -3.13573 D24 0.00389 -0.00002 0.00031 0.00000 0.00031 0.00420 D25 3.13146 0.00008 0.00402 0.00000 0.00402 3.13549 D26 -0.01247 0.00021 0.00357 0.00000 0.00357 -0.00890 D27 -3.11954 -0.00005 -0.00415 0.00000 -0.00414 -3.12368 D28 0.01591 -0.00006 -0.00212 0.00000 -0.00212 0.01378 D29 -3.14064 -0.00008 -0.00281 0.00000 -0.00281 3.13974 D30 0.91458 -0.00015 -0.01389 0.00000 -0.01389 0.90069 D31 3.03294 -0.00027 -0.01498 0.00000 -0.01498 3.01796 D32 -1.13729 0.00005 -0.01400 0.00000 -0.01400 -1.15129 D33 3.04708 -0.00007 -0.01171 0.00000 -0.01171 3.03537 D34 -1.11775 -0.00018 -0.01279 0.00000 -0.01279 -1.13054 D35 0.99521 0.00014 -0.01182 0.00000 -0.01182 0.98339 D36 -1.14879 -0.00011 -0.01191 0.00000 -0.01191 -1.16070 D37 0.96956 -0.00022 -0.01299 0.00000 -0.01299 0.95657 D38 3.08252 0.00010 -0.01202 0.00000 -0.01202 3.07050 D39 -1.07923 0.00057 0.02918 0.00000 0.02918 -1.05005 D40 1.05373 0.00064 0.02720 0.00000 0.02720 1.08093 D41 3.11736 0.00027 0.02677 0.00000 0.02677 -3.13906 D42 3.09098 0.00042 0.02760 0.00000 0.02760 3.11858 D43 -1.05924 0.00049 0.02562 0.00000 0.02562 -1.03362 D44 1.00438 0.00012 0.02519 0.00000 0.02519 1.02957 D45 0.98439 0.00050 0.02766 0.00000 0.02766 1.01205 D46 3.11736 0.00057 0.02568 0.00000 0.02568 -3.14015 D47 -1.10221 0.00020 0.02525 0.00000 0.02525 -1.07696 D48 -0.01988 -0.00002 -0.00392 0.00000 -0.00392 -0.02380 D49 3.13329 0.00012 -0.00067 0.00000 -0.00067 3.13262 D50 2.06180 0.00034 -0.00200 0.00000 -0.00200 2.05980 D51 -1.06821 0.00048 0.00125 0.00000 0.00125 -1.06697 D52 -2.11817 -0.00021 -0.00150 0.00000 -0.00150 -2.11966 D53 1.03501 -0.00007 0.00175 0.00000 0.00175 1.03675 D54 1.01214 -0.00021 -0.00662 0.00000 -0.00662 1.00551 D55 3.10810 -0.00024 -0.00613 0.00000 -0.00613 3.10197 D56 -1.08506 -0.00012 -0.00412 0.00000 -0.00411 -1.08918 D57 -1.13236 -0.00001 -0.00313 0.00000 -0.00314 -1.13550 D58 0.96360 -0.00004 -0.00264 0.00000 -0.00264 0.96096 D59 3.05363 0.00008 -0.00063 0.00000 -0.00063 3.05300 D60 3.08873 0.00004 -0.00492 0.00000 -0.00492 3.08381 D61 -1.09850 0.00001 -0.00442 0.00000 -0.00442 -1.10292 D62 0.99153 0.00013 -0.00241 0.00000 -0.00241 0.98912 D63 2.37409 -0.00022 -0.00649 0.00000 -0.00649 2.36760 D64 -0.80508 0.00007 0.00195 0.00000 0.00195 -0.80313 D65 -1.75628 -0.00002 -0.00933 0.00000 -0.00933 -1.76561 D66 1.34774 0.00027 -0.00089 0.00000 -0.00089 1.34685 D67 0.31335 0.00007 -0.00644 0.00000 -0.00644 0.30691 D68 -2.86582 0.00036 0.00201 0.00000 0.00201 -2.86382 D69 -0.01192 -0.00011 -0.00030 0.00000 -0.00030 -0.01223 D70 -3.13740 -0.00009 0.00044 0.00000 0.00044 -3.13695 D71 3.10239 -0.00001 -0.00137 0.00000 -0.00137 3.10102 D72 -0.02308 0.00001 -0.00063 0.00000 -0.00063 -0.02371 D73 2.86108 0.00004 -0.00208 0.00000 -0.00208 2.85900 D74 -0.28227 0.00003 -0.00287 0.00000 -0.00287 -0.28514 D75 -0.29746 0.00002 -0.00285 0.00000 -0.00285 -0.30031 D76 2.84238 0.00001 -0.00364 0.00000 -0.00364 2.83873 D77 3.12872 -0.00001 -0.00160 0.00000 -0.00160 3.12713 D78 -0.03172 -0.00004 -0.00319 0.00000 -0.00319 -0.03491 D79 -0.01113 -0.00001 -0.00081 0.00000 -0.00081 -0.01194 D80 3.11161 -0.00004 -0.00240 0.00000 -0.00240 3.10920 D81 -3.13203 0.00002 0.00167 0.00000 0.00167 -3.13036 D82 0.00125 0.00004 0.00228 0.00000 0.00228 0.00353 D83 0.00785 0.00001 0.00089 0.00000 0.00089 0.00875 D84 3.14113 0.00003 0.00150 0.00000 0.00150 -3.14055 D85 0.00665 -0.00001 -0.00005 0.00000 -0.00005 0.00660 D86 3.13860 -0.00001 -0.00041 0.00000 -0.00041 3.13819 D87 -3.11633 0.00003 0.00154 0.00000 0.00154 -3.11479 D88 0.01562 0.00002 0.00118 0.00000 0.00118 0.01680 D89 3.13955 0.00002 0.00095 0.00000 0.00095 3.14050 D90 0.00123 0.00002 0.00085 0.00000 0.00085 0.00208 D91 0.00756 0.00002 0.00129 0.00000 0.00129 0.00885 D92 -3.13075 0.00002 0.00118 0.00000 0.00118 -3.12957 D93 3.14041 -0.00001 -0.00087 0.00000 -0.00087 3.13955 D94 0.00249 -0.00003 -0.00136 0.00000 -0.00136 0.00112 D95 -0.00446 -0.00001 -0.00076 0.00000 -0.00076 -0.00523 D96 3.14079 -0.00003 -0.00126 0.00000 -0.00126 3.13954 D97 -0.00015 -0.00000 -0.00011 0.00000 -0.00011 -0.00026 D98 -3.13339 -0.00002 -0.00071 0.00000 -0.00071 -3.13410 D99 3.13776 0.00001 0.00038 0.00000 0.00038 3.13814 D100 0.00452 -0.00001 -0.00022 0.00000 -0.00022 0.00430 D101 -3.12851 0.00004 0.00153 0.00000 0.00153 -3.12698 D102 0.01201 0.00001 -0.00105 0.00000 -0.00105 0.01096 D103 0.00215 -0.00009 -0.00154 0.00000 -0.00154 0.00061 D104 -3.14052 -0.00012 -0.00412 0.00000 -0.00412 3.13855 D105 -0.01138 0.00003 -0.00181 0.00000 -0.00181 -0.01318 D106 3.12845 -0.00004 -0.00202 0.00000 -0.00202 3.12643 D107 3.14143 0.00017 0.00135 0.00000 0.00135 -3.14041 D108 -0.00192 0.00009 0.00113 0.00000 0.00113 -0.00079 D109 3.14066 0.00004 0.00088 0.00000 0.00088 3.14154 D110 -0.00110 0.00003 0.00102 0.00000 0.00102 -0.00009 D111 0.00015 0.00007 0.00349 0.00000 0.00349 0.00364 D112 3.14157 0.00006 0.00362 0.00000 0.00362 -3.13799 D113 3.14110 0.00003 0.00016 0.00000 0.00016 3.14126 D114 -0.00010 -0.00002 -0.00057 0.00000 -0.00057 -0.00068 D115 -0.00032 0.00004 0.00002 0.00000 0.00002 -0.00030 D116 -3.14153 -0.00002 -0.00071 0.00000 -0.00071 3.14095 D117 0.00059 -0.00004 -0.00046 0.00000 -0.00046 0.00013 D118 -3.13989 -0.00006 -0.00029 0.00000 -0.00029 -3.14018 D119 -3.14139 0.00001 0.00028 0.00000 0.00028 -3.14111 D120 0.00131 -0.00001 0.00046 0.00000 0.00046 0.00176 D121 3.14042 -0.00010 -0.00034 0.00000 -0.00034 3.14008 D122 0.00056 -0.00003 -0.00013 0.00000 -0.00013 0.00043 D123 -0.00226 -0.00008 -0.00051 0.00000 -0.00051 -0.00277 D124 3.14107 -0.00001 -0.00030 0.00000 -0.00030 3.14077 Item Value Threshold Converged? Maximum Force 0.001570 0.000002 NO RMS Force 0.000287 0.000001 NO Maximum Displacement 0.159580 0.000006 NO RMS Displacement 0.037816 0.000004 NO Predicted change in Energy=-8.232242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965837 7.960320 6.684726 2 9 0 -2.026691 10.793886 2.788515 3 9 0 2.371586 9.396627 -0.059461 4 8 0 1.084676 8.434440 4.453717 5 7 0 1.117422 11.198714 5.100023 6 7 0 2.096532 10.927889 5.989748 7 7 0 2.736481 12.584425 4.586925 8 7 0 -0.482843 7.381728 6.491576 9 7 0 3.759782 4.213665 11.991175 10 6 0 3.041317 11.783216 5.640399 11 6 0 1.518343 12.183571 4.272701 12 6 0 -0.111218 10.439660 5.105216 13 6 0 -0.056050 9.198261 4.170784 14 6 0 -1.349991 8.337928 4.372410 15 6 0 -1.359518 7.114476 3.446553 16 6 0 -1.467578 7.887888 5.803031 17 6 0 -2.184062 7.267266 8.045469 18 6 0 -0.861295 7.030720 7.769853 19 6 0 2.979597 4.696365 11.276754 20 6 0 0.126507 6.441193 8.684543 21 6 0 -0.106797 6.380451 10.066435 22 6 0 0.822579 5.807594 10.918943 23 6 0 2.017226 5.287210 10.400156 24 6 0 2.265959 5.351552 9.022393 25 6 0 1.327266 5.923655 8.178021 26 6 0 0.057156 9.653439 2.719725 27 6 0 1.176876 9.310854 1.959954 28 6 0 1.283200 9.741883 0.646013 29 6 0 0.306189 10.515334 0.037443 30 6 0 -0.815768 10.864105 0.782479 31 6 0 -0.919434 10.431953 2.094836 32 1 0 3.982498 11.834571 6.171016 33 1 0 0.897113 12.573343 3.478386 34 1 0 0.936239 8.024508 5.326525 35 1 0 -2.213644 8.967457 4.139942 36 1 0 -2.734966 7.052915 8.949915 37 1 0 -1.015094 6.801396 10.485455 38 1 0 0.635553 5.767612 11.986693 39 1 0 3.190953 4.950664 8.621722 40 1 0 1.515157 5.967892 7.111135 41 1 0 1.960093 8.710604 2.405667 42 1 0 0.424654 10.834117 -0.992042 43 1 0 -1.612404 11.465974 0.359111 44 1 0 -0.936333 11.094467 4.819486 45 1 0 -0.264881 10.115150 6.135826 46 1 0 -0.472281 6.502353 3.622917 47 1 0 -2.248314 6.504603 3.628282 48 1 0 -1.365311 7.425117 2.398867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908314 0.000000 3 F 8.719812 5.422928 0.000000 4 O 4.648532 4.245055 4.790690 0.000000 5 N 5.447153 3.923315 5.607202 2.839012 0.000000 6 N 5.909064 5.221764 6.246066 3.098473 1.350412 7 N 7.635414 5.397047 5.646602 4.468622 2.191989 8 N 2.556821 5.266778 7.424531 2.778163 4.366537 9 N 9.350389 12.707145 13.191209 9.043473 10.161739 10 C 7.196600 5.898875 6.215525 4.055978 2.082072 11 C 6.615254 4.086722 5.221370 3.778467 1.347272 12 C 4.097661 3.026816 5.824613 2.423947 1.444211 13 C 4.039710 2.887925 4.881366 1.401688 2.498466 14 C 2.846112 2.999730 5.883235 2.437935 3.847290 15 C 3.712341 3.796867 5.605487 2.954788 5.054720 16 C 1.739946 4.224303 7.168283 2.938260 4.258874 17 C 1.715551 6.332249 9.538238 4.994760 5.918761 18 C 2.543768 6.350850 8.794725 4.093164 5.330617 19 C 8.190745 11.588480 12.287062 8.007357 9.159707 20 C 3.983667 7.638412 9.499082 4.773993 6.038601 21 C 4.701707 8.725395 10.852348 6.094348 7.027063 22 C 6.075765 9.954160 11.653580 6.983421 7.937943 23 C 6.766155 10.228091 11.243508 6.792264 7.990428 24 C 6.296193 9.322397 9.942527 5.636704 7.133963 25 C 4.980831 8.000935 9.000458 4.498149 6.111003 26 C 5.265584 2.376504 3.625798 2.355522 3.029498 27 C 6.427246 3.626119 2.347919 2.644893 3.664366 28 C 7.595678 4.080736 1.342192 4.030809 4.689140 29 C 7.837131 3.617779 2.350906 4.943646 5.172507 30 C 6.920353 2.344238 3.608542 4.795096 4.742401 31 C 5.600341 1.355804 4.067396 3.683861 3.710505 32 H 7.972019 6.973858 6.881675 4.786165 3.124100 33 H 6.817843 3.491564 4.978148 4.256403 2.137252 34 H 4.132194 4.784340 5.740364 0.975640 3.187431 35 H 2.838318 2.279725 6.232455 3.355812 4.122652 36 H 2.451074 7.242884 10.617848 6.059214 6.844721 37 H 4.426517 8.729616 11.375415 6.592248 7.272339 38 H 6.774130 10.814687 12.700133 8.003713 8.783809 39 H 7.121520 9.766953 9.787793 5.826266 7.465924 40 H 4.922489 7.383763 7.994194 3.651170 5.618208 41 H 6.567957 4.514542 2.591681 2.244354 3.763022 42 H 8.870564 4.505921 2.593574 5.987518 6.142159 43 H 7.357635 2.554475 4.508834 5.764567 5.477191 44 H 4.173833 2.324666 6.134257 3.360656 2.075447 45 H 3.498535 3.843065 6.771175 2.734151 2.039058 46 H 4.209296 4.640008 5.479443 2.616735 5.173470 47 H 3.460607 4.376331 6.580785 3.938837 5.960611 48 H 4.606161 3.455120 4.888212 3.353144 5.263101 6 7 8 9 10 6 N 0.000000 7 N 2.263086 0.000000 8 N 4.413646 6.407792 0.000000 9 N 9.157747 11.222285 7.634270 0.000000 10 C 1.321456 1.358186 5.702395 9.906899 0.000000 11 C 2.204380 1.320333 5.655603 11.318935 2.085745 12 C 2.427947 3.602503 3.378024 10.058036 3.468435 13 C 3.306638 4.408799 2.977922 10.028224 4.293652 14 C 4.604585 5.897288 2.481356 10.058076 5.723757 15 C 5.740579 6.928059 3.179960 10.374608 6.780667 16 C 4.688214 6.419539 1.303838 8.894848 5.960718 17 C 5.995801 8.027792 2.306909 7.760307 7.313190 18 C 5.206288 7.342933 1.378559 6.863651 6.507777 19 C 8.219740 10.345743 6.488266 1.162792 9.055151 20 C 5.592259 7.832097 2.462726 5.394106 6.804421 21 C 6.492551 8.752060 3.731432 4.832185 7.660958 22 C 7.220619 9.470106 4.876844 3.509623 8.276103 23 C 7.160674 9.357369 5.090615 2.592362 8.118014 24 C 6.349896 8.497601 4.252360 3.512828 7.307897 25 C 5.515675 7.697254 2.871685 4.835425 6.611502 26 C 4.059105 4.388155 4.436116 11.369273 4.687377 27 C 4.438447 4.477679 5.197287 11.544615 4.809822 28 C 5.533861 5.071771 6.546742 12.861078 5.674673 29 C 6.229404 5.557450 7.217887 13.947403 6.362513 30 C 5.966675 5.481951 6.695639 13.812997 6.270667 31 C 4.950994 4.920301 5.368967 12.589666 5.484932 32 H 2.100428 2.150392 6.314257 9.591770 1.081672 33 H 3.233120 2.147616 6.159258 12.269746 3.145825 34 H 3.196211 4.957896 1.945329 8.180004 4.319463 35 H 5.083571 6.147030 3.322708 10.950900 6.147722 36 H 6.864502 8.920202 3.350165 7.713128 8.166644 37 H 6.849930 9.072508 4.070768 5.635865 8.046587 38 H 8.045264 10.278104 5.835452 3.489351 9.069214 39 H 6.622104 8.646412 4.893299 3.495703 7.456168 40 H 5.118308 7.186222 2.524835 5.650703 6.189525 41 H 4.216706 4.512999 4.942519 10.739799 4.590586 42 H 7.179789 6.287527 8.291386 14.950498 7.192843 43 H 6.763861 6.167507 7.454133 14.722815 7.046259 44 H 3.255078 3.970343 4.097068 10.992364 4.119463 45 H 2.501630 4.183848 2.765079 9.236371 3.736153 46 H 5.637912 6.943851 3.000436 9.652781 6.656058 47 H 6.634732 7.920317 3.476304 10.549104 7.739029 48 H 6.094932 6.944836 4.186991 11.339857 6.994206 11 12 13 14 15 11 C 0.000000 12 C 2.527800 0.000000 13 C 3.376563 1.554760 0.000000 14 C 4.798568 2.547321 1.566878 0.000000 15 C 5.887302 3.919983 2.562362 1.534319 0.000000 16 C 5.450736 2.972911 2.524622 1.504340 2.482505 17 C 7.218839 4.796442 4.823936 3.915783 4.674745 18 C 6.666680 4.391330 4.277844 3.672906 4.352719 19 C 10.356170 8.979223 8.942987 8.926157 9.272929 20 C 7.374040 5.371763 5.292331 4.936815 5.486175 21 C 8.359703 6.410218 6.534625 6.148103 6.777237 22 C 9.236325 7.491824 7.603043 7.347091 7.893421 23 C 9.238744 7.688590 7.641981 7.548427 7.943167 24 C 8.354339 6.847196 6.612640 6.604231 6.880550 25 C 7.380690 5.648511 5.356731 5.242051 5.569888 26 C 3.308832 2.517352 1.524984 2.538109 2.996928 27 C 3.703768 3.581350 2.533882 3.626511 3.669789 28 C 4.378355 4.723958 3.809609 4.773972 4.661571 29 C 4.710599 5.085497 4.353207 5.126009 5.095336 30 C 4.401217 4.400296 3.851340 4.422055 4.631704 31 C 3.708641 3.116995 2.564564 3.123726 3.609220 32 H 3.130090 4.454236 5.221200 6.625476 7.631457 33 H 1.081104 2.866341 3.574789 4.877243 5.906999 34 H 4.329803 2.641800 1.923038 2.497082 3.103700 35 H 4.928360 2.742140 2.170122 1.093730 2.154961 36 H 8.141904 5.756371 5.883807 4.952067 5.672974 37 H 8.601420 6.557510 6.822008 6.312085 7.054275 38 H 10.072216 8.351074 8.563650 8.278057 8.872900 39 H 8.603868 7.307478 6.956721 7.081693 7.222966 40 H 6.833109 5.163867 4.642159 4.618090 4.796620 41 H 3.967676 3.816743 2.723652 3.868283 3.827647 42 H 5.543888 6.133459 5.437084 6.177189 6.059714 43 H 5.062876 5.082558 4.700384 5.095106 5.341516 44 H 2.740540 1.091434 2.188906 2.823030 4.231354 45 H 3.305977 1.091364 2.178459 2.728666 4.175460 46 H 6.054835 4.222554 2.782324 2.168282 1.092240 47 H 6.844973 4.715209 3.515128 2.172968 1.093128 48 H 5.871081 4.240819 2.828055 2.174472 1.092785 16 17 18 19 20 16 C 0.000000 17 C 2.434553 0.000000 18 C 2.229508 1.371726 0.000000 19 C 7.741112 6.611665 5.700878 0.000000 20 C 3.596824 2.535654 1.469677 4.231324 0.000000 21 C 4.722362 3.030805 2.503279 3.718446 1.402763 22 C 5.978712 4.407651 3.774683 2.452669 2.424563 23 C 6.327792 5.207303 4.271324 1.429573 2.801754 24 C 5.544059 4.942371 3.764064 2.453710 2.424606 25 C 4.160522 3.761953 2.486362 3.720024 1.402224 26 C 3.866363 6.251434 5.764200 10.311934 6.775130 27 C 4.877214 7.246078 6.565674 10.552065 7.386361 28 C 6.131795 8.538007 7.918229 11.888972 8.766439 29 C 6.579645 8.993318 8.561292 12.935595 9.560505 30 C 5.872706 8.219520 7.969963 12.750514 9.104540 31 C 4.530280 6.857445 6.616463 11.506825 7.774599 32 H 6.739069 7.899387 7.006825 8.833366 7.090488 33 H 5.740142 7.648944 7.226988 11.278212 8.080914 34 H 2.454396 4.207416 3.191957 7.117377 3.799846 35 H 2.118478 4.259656 4.330826 9.805410 5.701904 36 H 3.493755 1.080492 2.214426 6.604826 2.938137 37 H 4.828075 2.745370 2.729605 4.584197 2.162472 38 H 6.867053 5.072716 4.649488 2.673223 3.408378 39 H 6.186616 5.881284 4.633900 2.675543 3.408292 40 H 3.780771 4.030580 2.685337 4.594970 2.151273 41 H 4.895699 7.145950 6.289413 9.790284 6.923622 42 H 7.644202 10.060041 9.637961 13.954321 10.631226 43 H 6.516129 8.777018 8.669183 13.642177 9.878515 44 H 3.395840 5.158610 5.022384 9.897804 6.141763 45 H 2.553023 3.929432 3.541111 8.143648 4.488553 46 H 2.768253 4.803567 4.198522 8.588264 5.097288 47 H 2.693058 4.483004 4.399231 9.439274 5.586553 48 H 3.436997 5.707835 5.408981 10.253837 6.534780 21 22 23 24 25 21 C 0.000000 22 C 1.385162 0.000000 23 C 2.412057 1.402541 0.000000 24 C 2.789019 2.426566 1.401514 0.000000 25 C 2.414809 2.789414 2.412258 1.386149 0.000000 26 C 8.044469 9.088651 9.049578 7.944096 6.731825 27 C 8.714936 9.626102 9.387914 8.169469 7.082380 28 C 10.098299 11.010172 10.748312 9.508131 8.444640 29 C 10.855804 11.867456 11.732296 10.546785 9.401869 30 C 10.334294 11.445540 11.472896 10.381785 9.148481 31 C 8.978943 10.113563 10.201505 9.162327 7.897946 32 H 7.851372 8.297732 8.038400 7.287413 6.783602 33 H 9.097369 10.056978 10.112037 9.206738 8.154138 34 H 5.124216 6.016873 5.865412 4.751029 3.563357 35 H 6.801082 8.072065 8.404449 7.548505 6.173238 36 H 2.933615 4.252531 5.272972 5.282910 4.286348 37 H 1.085254 2.133681 3.390427 3.874004 3.403136 38 H 2.148034 1.084743 2.157986 3.408578 3.874119 39 H 3.873840 3.408922 2.157250 1.084833 2.148699 40 H 3.396283 3.873598 3.396037 2.143942 1.084208 41 H 8.269764 9.066271 8.696824 7.426832 6.441089 42 H 11.933461 12.934289 12.770539 11.564507 10.441141 43 H 11.061715 12.225239 12.335880 11.290718 10.024686 44 H 7.102151 8.261245 8.578557 7.803856 6.568177 45 H 5.424265 6.528079 6.833852 6.117948 4.926879 46 H 6.455026 7.442537 7.321557 6.162519 4.931758 47 H 6.786113 7.941659 8.095379 7.127736 5.815704 48 H 7.840075 8.943989 8.946107 7.833064 6.550037 26 27 28 29 30 26 C 0.000000 27 C 1.395848 0.000000 28 C 2.410661 1.386914 0.000000 29 C 2.828342 2.430003 1.386771 0.000000 30 C 2.445533 2.787412 2.384045 1.391225 0.000000 31 C 1.396531 2.381086 2.725231 2.396241 1.385563 32 H 5.663661 5.654530 6.495476 7.271613 7.280212 33 H 3.131603 3.609396 4.023502 4.052738 3.622619 34 H 3.197126 3.611980 4.997695 5.880100 5.637482 35 H 2.764799 4.045478 5.003517 5.057269 4.101694 36 H 7.305746 8.322280 9.608901 10.033400 9.214961 37 H 8.342088 9.153485 10.523461 11.166919 10.521079 38 H 10.065332 10.648150 12.034338 12.862112 12.394152 39 H 8.171313 8.212608 9.497749 10.629077 10.605486 40 H 5.915531 6.150162 7.489633 8.495761 8.334147 41 H 2.146798 1.082769 2.148977 3.406015 3.870105 42 H 3.912323 3.405943 2.147860 1.084203 2.165287 43 H 3.412508 3.871347 3.382208 2.165222 1.084489 44 H 2.733602 3.977920 4.916674 4.974655 4.045371 45 H 3.462171 4.490374 5.716111 6.138122 5.433483 46 H 3.320452 3.656889 4.736899 5.437430 5.216412 47 H 4.006973 4.731838 5.643181 5.958655 5.399634 48 H 2.663039 3.195522 3.931222 4.233163 3.839446 31 32 33 34 35 31 C 0.000000 32 H 6.527750 0.000000 33 H 3.130432 4.161207 0.000000 34 H 4.436568 4.950701 4.910097 0.000000 35 H 2.828813 7.123046 4.808001 3.495554 0.000000 36 H 7.855326 8.701197 8.579321 5.248875 5.203181 37 H 9.142898 8.301998 9.277442 5.649625 6.811306 38 H 11.046398 9.046112 10.898518 7.038596 8.940271 39 H 9.462561 7.349876 9.477386 5.038906 8.088921 40 H 7.142711 6.433469 7.563784 2.783818 5.632879 41 H 3.369174 5.294067 4.147458 3.170239 4.527003 42 H 3.390742 8.060308 4.820047 6.933969 6.064841 43 H 2.135919 8.075707 4.153772 6.558543 4.571516 44 H 2.804091 5.154541 2.710562 3.631566 2.572445 45 H 4.105898 4.582344 3.801964 2.543314 3.016360 46 H 4.239897 7.400703 6.225194 2.683871 3.062090 47 H 4.420572 8.584700 6.837089 3.916060 2.515680 48 H 3.054882 7.891226 5.726094 3.771947 2.475848 36 37 38 39 40 36 H 0.000000 37 H 2.319290 0.000000 38 H 4.715340 2.459077 0.000000 39 H 6.296323 4.958784 4.303545 0.000000 40 H 4.756251 4.299179 4.958315 2.474858 0.000000 41 H 8.223058 8.819285 10.109978 7.368277 5.464601 42 H 11.096089 12.250251 13.934186 11.605684 9.514768 43 H 9.723021 11.165031 13.142501 11.566860 9.252047 44 H 6.052245 7.109140 9.067253 8.320926 6.127253 45 H 4.837117 5.519335 7.344694 6.692861 4.617306 46 H 5.813757 6.890465 8.468760 6.388668 4.050089 47 H 5.371895 6.973503 8.872592 7.545516 5.155777 48 H 6.703038 8.118164 9.933640 8.099777 5.711923 41 42 43 44 45 41 H 0.000000 42 H 4.290840 0.000000 43 H 4.954109 2.524771 0.000000 44 H 4.460786 5.974439 4.526592 0.000000 45 H 4.564794 7.197143 6.083665 1.772755 0.000000 46 H 3.503499 6.392692 6.048954 4.768085 4.405681 47 H 4.906314 6.872906 5.975539 4.920072 4.822638 48 H 3.565225 5.130645 4.533231 4.416735 4.734140 46 47 48 46 H 0.000000 47 H 1.776043 0.000000 48 H 1.774061 1.771582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302661 0.0722487 0.0653920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1168723480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000106 0.002984 -0.002576 Rot= 1.000000 -0.000033 -0.000023 -0.000132 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2218 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2813 2693. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20036208 A.U. after 10 cycles NFock= 10 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 0.000151627 0.000111739 -0.000027152 2 9 0.000097486 0.000129452 0.000035724 3 9 0.000157559 -0.000055527 -0.000091177 4 8 0.000207867 0.000346166 0.000021087 5 7 0.000429826 -0.000006253 0.000176428 6 7 -0.000044438 -0.000201924 0.000069541 7 7 0.000140849 0.000124999 -0.000067589 8 7 0.000170446 0.000120301 0.000062451 9 7 0.000003394 0.000051204 -0.000042718 10 6 -0.000323593 0.000078208 -0.000178571 11 6 -0.000202012 -0.000067163 0.000139948 12 6 -0.000008512 -0.000159667 -0.000200519 13 6 -0.000273339 0.000006680 -0.000087450 14 6 0.000214796 0.000103871 0.000098872 15 6 0.000005616 -0.000029759 0.000053861 16 6 -0.000460607 -0.000036834 -0.000051398 17 6 0.000020042 -0.000064168 -0.000087681 18 6 0.000096027 -0.000008688 0.000008705 19 6 0.000024142 -0.000114861 0.000115763 20 6 0.000091924 -0.000024455 -0.000026020 21 6 0.000000156 -0.000005676 -0.000133214 22 6 0.000126811 -0.000052061 -0.000028698 23 6 -0.000055084 0.000069491 -0.000045396 24 6 0.000004747 -0.000019521 0.000116393 25 6 -0.000182308 0.000096555 0.000021247 26 6 -0.000081091 -0.000135931 -0.000079653 27 6 0.000051304 0.000035868 0.000061837 28 6 -0.000296921 0.000133920 0.000168553 29 6 0.000165372 -0.000076836 -0.000100736 30 6 -0.000032100 -0.000018678 0.000084359 31 6 -0.000044469 0.000082261 0.000001697 32 1 -0.000022623 -0.000010903 -0.000008805 33 1 0.000039078 0.000017103 -0.000043909 34 1 -0.000070625 -0.000398644 0.000098729 35 1 0.000037182 -0.000005543 0.000000488 36 1 -0.000030020 0.000018854 -0.000035610 37 1 -0.000006892 -0.000002526 -0.000008445 38 1 0.000020221 -0.000006606 -0.000013649 39 1 -0.000019552 0.000009671 0.000023394 40 1 -0.000001676 0.000004640 -0.000008347 41 1 0.000002153 -0.000005025 -0.000018338 42 1 -0.000023120 0.000008840 0.000022444 43 1 0.000002461 0.000000375 -0.000010021 44 1 -0.000021279 0.000112303 -0.000118618 45 1 -0.000052326 -0.000051069 0.000082603 46 1 0.000013200 -0.000028287 -0.000008085 47 1 -0.000013428 -0.000043840 0.000016149 48 1 -0.000008269 -0.000032057 0.000041521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460607 RMS 0.000114548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327282 RMS 0.000084706 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= -7.67D-05 DEPred=-8.23D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.7337D-01 3.3402D-01 Trust test= 9.32D-01 RLast= 1.11D-01 DXMaxT set to 1.73D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00522 0.00685 0.00852 Eigenvalues --- 0.01103 0.01166 0.01262 0.01503 0.01638 Eigenvalues --- 0.01693 0.01704 0.01748 0.01791 0.01854 Eigenvalues --- 0.01998 0.02069 0.02073 0.02131 0.02138 Eigenvalues --- 0.02171 0.02174 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02345 0.02466 Eigenvalues --- 0.02517 0.02541 0.02563 0.04177 0.04492 Eigenvalues --- 0.04893 0.05387 0.05427 0.05586 0.05611 Eigenvalues --- 0.05903 0.06569 0.07182 0.09599 0.12713 Eigenvalues --- 0.15645 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16039 0.16377 0.16623 Eigenvalues --- 0.17539 0.18730 0.19874 0.21902 0.22021 Eigenvalues --- 0.22353 0.22822 0.23182 0.23516 0.23710 Eigenvalues --- 0.23749 0.24262 0.24627 0.24832 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25101 Eigenvalues --- 0.25955 0.26403 0.27266 0.29034 0.29144 Eigenvalues --- 0.30466 0.30576 0.33275 0.33739 0.34421 Eigenvalues --- 0.34490 0.34543 0.34587 0.34673 0.35034 Eigenvalues --- 0.35335 0.35409 0.35415 0.35450 0.35488 Eigenvalues --- 0.35496 0.35667 0.35807 0.35841 0.35913 Eigenvalues --- 0.35977 0.39129 0.41023 0.41619 0.42338 Eigenvalues --- 0.42838 0.43012 0.44946 0.45369 0.45744 Eigenvalues --- 0.46624 0.46646 0.46834 0.46888 0.47474 Eigenvalues --- 0.47702 0.48013 0.48092 0.49029 0.51790 Eigenvalues --- 0.51974 0.53633 0.54146 0.56609 0.59077 Eigenvalues --- 0.62426 0.63568 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.87086515D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.63211 -0.48168 -0.24849 -0.63772 Iteration 1 RMS(Cart)= 0.01325885 RMS(Int)= 0.00006416 Iteration 2 RMS(Cart)= 0.00009888 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28802 -0.00021 -0.00003 -0.00186 -0.00189 3.28613 R2 3.24192 0.00001 -0.00006 -0.00006 -0.00012 3.24181 R3 2.56210 -0.00003 -0.00006 -0.00049 -0.00055 2.56155 R4 2.53638 0.00019 0.00013 0.00155 0.00168 2.53806 R5 2.64881 0.00016 0.00012 0.00136 0.00148 2.65029 R6 1.84369 0.00027 0.00005 0.00197 0.00202 1.84571 R7 2.55191 -0.00018 0.00008 -0.00075 -0.00068 2.55123 R8 2.54598 -0.00006 -0.00014 -0.00069 -0.00083 2.54515 R9 2.72916 -0.00002 0.00014 0.00108 0.00121 2.73038 R10 2.49719 0.00003 0.00002 0.00010 0.00011 2.49730 R11 2.56660 -0.00003 0.00002 0.00011 0.00013 2.56673 R12 2.49507 -0.00006 0.00019 0.00035 0.00054 2.49560 R13 2.46390 0.00009 0.00002 0.00078 0.00080 2.46470 R14 2.60510 -0.00010 0.00002 0.00005 0.00007 2.60517 R15 2.19736 -0.00005 0.00002 0.00010 0.00012 2.19748 R16 2.04406 -0.00002 0.00003 -0.00015 -0.00012 2.04394 R17 2.04299 0.00002 -0.00001 -0.00010 -0.00011 2.04288 R18 2.93807 -0.00022 -0.00001 -0.00084 -0.00086 2.93722 R19 2.06251 0.00011 -0.00004 0.00013 0.00008 2.06259 R20 2.06238 0.00010 -0.00002 -0.00010 -0.00013 2.06225 R21 2.96097 -0.00023 -0.00011 -0.00015 -0.00026 2.96071 R22 2.88180 -0.00004 0.00007 -0.00103 -0.00096 2.88084 R23 2.89944 0.00004 0.00000 0.00021 0.00021 2.89965 R24 2.84279 -0.00019 -0.00004 0.00022 0.00019 2.84298 R25 2.06685 -0.00003 -0.00004 -0.00024 -0.00028 2.06657 R26 2.06403 0.00002 0.00001 0.00009 0.00011 2.06414 R27 2.06571 0.00004 -0.00003 0.00011 0.00009 2.06580 R28 2.06506 -0.00005 0.00000 -0.00015 -0.00014 2.06492 R29 2.59219 0.00004 0.00002 -0.00007 -0.00005 2.59213 R30 2.04183 -0.00002 0.00002 -0.00006 -0.00005 2.04179 R31 2.77729 -0.00002 -0.00001 0.00015 0.00015 2.77743 R32 2.70150 0.00009 -0.00005 0.00010 0.00005 2.70155 R33 2.65084 -0.00009 0.00006 -0.00002 0.00004 2.65088 R34 2.64982 -0.00016 0.00007 -0.00020 -0.00013 2.64969 R35 2.61758 0.00008 -0.00001 0.00032 0.00032 2.61789 R36 2.05083 0.00000 -0.00002 -0.00013 -0.00015 2.05069 R37 2.65042 -0.00013 0.00006 -0.00030 -0.00024 2.65018 R38 2.04987 -0.00002 -0.00000 -0.00015 -0.00015 2.04972 R39 2.64848 -0.00008 0.00005 -0.00011 -0.00006 2.64841 R40 2.61944 0.00010 -0.00001 0.00037 0.00036 2.61980 R41 2.05004 -0.00003 0.00000 -0.00019 -0.00018 2.04985 R42 2.04886 0.00001 -0.00000 -0.00003 -0.00003 2.04882 R43 2.63777 -0.00006 0.00004 -0.00023 -0.00019 2.63758 R44 2.63906 0.00003 0.00001 0.00010 0.00011 2.63917 R45 2.62089 -0.00005 -0.00000 -0.00036 -0.00037 2.62052 R46 2.04614 -0.00000 -0.00001 0.00006 0.00006 2.04619 R47 2.62062 -0.00009 -0.00001 -0.00034 -0.00035 2.62027 R48 2.62903 0.00007 -0.00001 0.00029 0.00028 2.62931 R49 2.04885 -0.00002 0.00001 -0.00009 -0.00008 2.04876 R50 2.61834 -0.00002 0.00001 0.00006 0.00008 2.61841 R51 2.04939 0.00000 -0.00000 -0.00002 -0.00003 2.04936 A1 1.56351 -0.00007 0.00001 0.00015 0.00016 1.56367 A2 1.86055 0.00020 -0.00019 -0.00144 -0.00164 1.85892 A3 1.91285 0.00018 -0.00008 0.00176 0.00167 1.91453 A4 2.10487 0.00012 0.00019 0.00113 0.00132 2.10619 A5 2.26474 -0.00030 -0.00010 -0.00275 -0.00286 2.26188 A6 1.78686 -0.00025 0.00024 -0.00268 -0.00244 1.78443 A7 1.78500 -0.00019 0.00016 -0.00226 -0.00210 1.78290 A8 1.96187 -0.00003 -0.00010 0.00047 0.00038 1.96225 A9 2.01132 0.00024 -0.00028 0.00288 0.00260 2.01392 A10 2.12133 -0.00013 0.00014 -0.00164 -0.00150 2.11983 A11 2.15051 -0.00011 0.00014 -0.00124 -0.00110 2.14941 A12 1.92873 0.00002 -0.00004 0.00030 0.00026 1.92899 A13 2.14567 0.00004 -0.00004 0.00054 0.00050 2.14616 A14 2.20874 -0.00006 0.00009 -0.00086 -0.00077 2.20797 A15 1.96850 0.00015 -0.00009 0.00157 0.00147 1.96997 A16 1.90380 -0.00010 -0.00011 -0.00221 -0.00232 1.90148 A17 1.85402 0.00000 0.00019 0.00014 0.00033 1.85435 A18 1.92678 -0.00002 0.00003 0.00096 0.00099 1.92777 A19 1.91255 -0.00008 0.00006 -0.00101 -0.00095 1.91160 A20 1.89565 0.00005 -0.00008 0.00050 0.00042 1.89607 A21 1.92054 0.00011 -0.00006 -0.00098 -0.00104 1.91950 A22 1.92504 -0.00007 -0.00026 0.00192 0.00166 1.92670 A23 1.86952 -0.00005 0.00022 -0.00050 -0.00028 1.86924 A24 1.90897 -0.00018 -0.00010 -0.00074 -0.00084 1.90814 A25 1.91367 -0.00008 -0.00001 0.00028 0.00027 1.91393 A26 1.92584 0.00026 0.00022 0.00002 0.00025 1.92609 A27 1.94476 0.00019 0.00001 0.00132 0.00133 1.94609 A28 1.92963 -0.00025 -0.00035 0.00077 0.00042 1.93006 A29 1.88463 0.00003 0.00018 -0.00062 -0.00044 1.88419 A30 1.91222 -0.00000 0.00001 -0.00078 -0.00077 1.91145 A31 1.90266 -0.00003 0.00004 -0.00045 -0.00040 1.90225 A32 1.88872 0.00006 0.00012 -0.00030 -0.00018 1.88854 A33 1.92240 0.00002 0.00009 0.00090 0.00099 1.92338 A34 1.92795 0.00001 -0.00010 -0.00033 -0.00043 1.92752 A35 1.93039 0.00002 0.00003 -0.00005 -0.00002 1.93036 A36 1.89753 -0.00002 -0.00003 -0.00045 -0.00048 1.89706 A37 1.89486 -0.00002 0.00005 0.00016 0.00021 1.89507 A38 1.88985 -0.00001 -0.00004 -0.00025 -0.00028 1.88957 A39 1.98112 0.00010 0.00006 -0.00011 -0.00006 1.98106 A40 2.13739 0.00020 0.00013 0.00169 0.00181 2.13920 A41 2.16435 -0.00030 -0.00016 -0.00163 -0.00179 2.16256 A42 1.92808 0.00007 -0.00003 0.00049 0.00046 1.92854 A43 2.10801 -0.00008 -0.00004 -0.00099 -0.00103 2.10699 A44 2.24675 0.00001 0.00007 0.00055 0.00062 2.24738 A45 1.99011 -0.00008 0.00007 -0.00103 -0.00096 1.98914 A46 2.08831 -0.00000 -0.00003 0.00064 0.00061 2.08892 A47 2.20465 0.00008 -0.00003 0.00039 0.00035 2.20500 A48 2.11612 0.00002 -0.00004 -0.00036 -0.00040 2.11572 A49 2.09299 0.00002 -0.00002 0.00048 0.00046 2.09346 A50 2.07407 -0.00004 0.00006 -0.00012 -0.00006 2.07400 A51 2.10903 0.00003 -0.00003 0.00011 0.00008 2.10911 A52 2.09759 -0.00002 0.00007 0.00015 0.00022 2.09780 A53 2.07639 -0.00001 -0.00003 -0.00026 -0.00029 2.07610 A54 2.09127 0.00002 -0.00006 -0.00020 -0.00026 2.09101 A55 2.10062 0.00001 -0.00006 -0.00024 -0.00030 2.10032 A56 2.09126 -0.00003 0.00012 0.00044 0.00056 2.09181 A57 2.09432 0.00002 -0.00005 -0.00008 -0.00013 2.09419 A58 2.09705 0.00004 -0.00007 -0.00023 -0.00030 2.09675 A59 2.09181 -0.00006 0.00013 0.00031 0.00044 2.09225 A60 2.09161 0.00004 -0.00009 -0.00027 -0.00037 2.09125 A61 2.09144 -0.00003 0.00012 0.00044 0.00056 2.09200 A62 2.10013 -0.00001 -0.00003 -0.00017 -0.00020 2.09993 A63 2.10853 0.00001 0.00000 0.00017 0.00017 2.10870 A64 2.08151 -0.00001 0.00007 0.00060 0.00068 2.08218 A65 2.09313 0.00000 -0.00008 -0.00078 -0.00085 2.09228 A66 2.09927 -0.00008 0.00008 -0.00052 -0.00045 2.09882 A67 2.14153 0.00005 -0.00001 0.00030 0.00028 2.14181 A68 2.04230 0.00002 -0.00006 0.00018 0.00012 2.04242 A69 2.09542 -0.00002 0.00001 -0.00038 -0.00037 2.09505 A70 2.08547 0.00003 0.00006 0.00067 0.00073 2.08620 A71 2.10229 -0.00001 -0.00006 -0.00028 -0.00035 2.10193 A72 2.07166 -0.00005 -0.00005 -0.00073 -0.00078 2.07088 A73 2.07614 -0.00002 0.00001 -0.00004 -0.00003 2.07610 A74 2.13539 0.00007 0.00004 0.00077 0.00081 2.13620 A75 2.06346 -0.00004 -0.00004 -0.00054 -0.00059 2.06287 A76 2.09867 0.00005 0.00008 0.00101 0.00108 2.09976 A77 2.12105 -0.00000 -0.00004 -0.00046 -0.00050 2.12055 A78 2.08217 0.00001 0.00001 0.00014 0.00014 2.08231 A79 2.12054 -0.00002 -0.00005 -0.00052 -0.00057 2.11997 A80 2.08047 0.00000 0.00004 0.00039 0.00043 2.08091 A81 2.08401 0.00002 -0.00003 -0.00011 -0.00015 2.08386 A82 2.05155 0.00002 -0.00001 0.00027 0.00026 2.05181 A83 2.14762 -0.00004 0.00004 -0.00016 -0.00012 2.14750 A84 3.13967 0.00006 0.00020 0.00242 0.00262 3.14229 A85 3.14465 -0.00008 -0.00026 -0.00165 -0.00191 3.14274 D1 0.00170 -0.00008 -0.00014 -0.00173 -0.00188 -0.00018 D2 3.11695 -0.00002 0.00025 -0.00370 -0.00346 3.11349 D3 0.00594 0.00007 0.00010 0.00210 0.00220 0.00814 D4 -3.10992 0.00002 -0.00004 -0.00021 -0.00024 -3.11015 D5 1.22460 0.00013 0.00122 0.02130 0.02252 1.24712 D6 -0.88304 0.00033 0.00155 0.02162 0.02317 -0.85987 D7 -2.97941 0.00007 0.00130 0.02080 0.02209 -2.95732 D8 0.00315 0.00002 0.00000 -0.00006 -0.00006 0.00309 D9 3.10778 0.00003 -0.00001 0.00342 0.00343 3.11120 D10 -0.00489 -0.00001 0.00005 0.00006 0.00011 -0.00478 D11 -3.13662 -0.00001 0.00013 0.00162 0.00174 -3.13487 D12 -3.10509 -0.00003 0.00003 -0.00396 -0.00391 -3.10900 D13 0.04637 -0.00004 0.00011 -0.00239 -0.00228 0.04409 D14 -1.58714 0.00002 0.00013 0.00575 0.00588 -1.58126 D15 2.54851 0.00002 0.00023 0.00505 0.00528 2.55379 D16 0.50825 0.00001 0.00027 0.00551 0.00578 0.51403 D17 1.50915 0.00005 0.00014 0.01014 0.01028 1.51942 D18 -0.63839 0.00005 0.00024 0.00944 0.00968 -0.62871 D19 -2.67865 0.00004 0.00028 0.00990 0.01017 -2.66847 D20 -0.00052 -0.00003 -0.00005 0.00004 -0.00001 -0.00052 D21 3.13308 0.00000 -0.00000 0.00044 0.00044 3.13352 D22 -0.00229 0.00002 0.00008 -0.00000 0.00008 -0.00221 D23 -3.13573 -0.00001 0.00003 -0.00041 -0.00038 -3.13611 D24 0.00420 -0.00001 -0.00008 -0.00004 -0.00011 0.00408 D25 3.13549 -0.00000 -0.00015 -0.00166 -0.00181 3.13368 D26 -0.00890 0.00007 0.00015 0.00085 0.00100 -0.00790 D27 -3.12368 -0.00000 -0.00024 0.00280 0.00255 -3.12113 D28 0.01378 -0.00002 -0.00007 0.00082 0.00075 0.01453 D29 3.13974 -0.00002 -0.00001 0.00062 0.00062 3.14036 D30 0.90069 0.00005 0.00197 -0.00796 -0.00600 0.89469 D31 3.01796 -0.00008 0.00153 -0.00667 -0.00514 3.01282 D32 -1.15129 0.00009 0.00174 -0.00693 -0.00519 -1.15649 D33 3.03537 0.00001 0.00179 -0.00902 -0.00724 3.02814 D34 -1.13054 -0.00012 0.00135 -0.00773 -0.00638 -1.13692 D35 0.98339 0.00004 0.00156 -0.00799 -0.00643 0.97696 D36 -1.16070 0.00001 0.00175 -0.00845 -0.00670 -1.16740 D37 0.95657 -0.00012 0.00132 -0.00716 -0.00584 0.95073 D38 3.07050 0.00004 0.00152 -0.00742 -0.00589 3.06461 D39 -1.05005 0.00008 -0.00104 0.00411 0.00307 -1.04699 D40 1.08093 0.00004 -0.00127 0.00456 0.00329 1.08422 D41 -3.13906 -0.00002 -0.00121 0.00426 0.00305 -3.13602 D42 3.11858 0.00010 -0.00073 0.00458 0.00385 3.12243 D43 -1.03362 0.00006 -0.00095 0.00503 0.00407 -1.02955 D44 1.02957 -0.00000 -0.00090 0.00473 0.00383 1.03340 D45 1.01205 0.00014 -0.00079 0.00469 0.00390 1.01595 D46 -3.14015 0.00010 -0.00102 0.00514 0.00412 -3.13603 D47 -1.07696 0.00004 -0.00096 0.00484 0.00388 -1.07308 D48 -0.02380 0.00006 0.00131 0.01539 0.01670 -0.00710 D49 3.13262 0.00014 0.00136 0.01812 0.01947 -3.13109 D50 2.05980 0.00013 0.00135 0.01408 0.01543 2.07524 D51 -1.06697 0.00020 0.00140 0.01681 0.01821 -1.04876 D52 -2.11966 0.00002 0.00137 0.01336 0.01472 -2.10494 D53 1.03675 0.00010 0.00141 0.01608 0.01749 1.05425 D54 1.00551 -0.00011 0.00001 0.00032 0.00032 1.00584 D55 3.10197 -0.00012 -0.00004 0.00013 0.00009 3.10206 D56 -1.08918 -0.00011 -0.00013 -0.00043 -0.00056 -1.08973 D57 -1.13550 0.00008 0.00044 -0.00101 -0.00057 -1.13607 D58 0.96096 0.00007 0.00039 -0.00120 -0.00081 0.96015 D59 3.05300 0.00007 0.00030 -0.00175 -0.00145 3.05155 D60 3.08381 0.00003 0.00026 0.00008 0.00033 3.08415 D61 -1.10292 0.00001 0.00022 -0.00012 0.00010 -1.10282 D62 0.98912 0.00002 0.00012 -0.00067 -0.00055 0.98857 D63 2.36760 -0.00006 0.00068 0.00190 0.00258 2.37018 D64 -0.80313 0.00002 0.00111 -0.00025 0.00086 -0.80226 D65 -1.76561 0.00002 0.00047 0.00355 0.00401 -1.76160 D66 1.34685 0.00010 0.00090 0.00140 0.00229 1.34914 D67 0.30691 0.00002 0.00060 0.00239 0.00298 0.30989 D68 -2.86382 0.00010 0.00103 0.00024 0.00126 -2.86255 D69 -0.01223 -0.00005 -0.00004 -0.00210 -0.00214 -0.01437 D70 -3.13695 -0.00004 -0.00011 -0.00189 -0.00200 -3.13895 D71 3.10102 0.00001 0.00010 0.00041 0.00052 3.10153 D72 -0.02371 0.00001 0.00004 0.00062 0.00066 -0.02305 D73 2.85900 0.00002 0.00005 0.00237 0.00242 2.86142 D74 -0.28514 0.00002 0.00010 0.00268 0.00277 -0.28236 D75 -0.30031 0.00002 0.00012 0.00213 0.00225 -0.29806 D76 2.83873 0.00002 0.00017 0.00244 0.00261 2.84134 D77 3.12713 0.00001 0.00006 0.00090 0.00096 3.12809 D78 -0.03491 0.00000 0.00015 0.00124 0.00139 -0.03353 D79 -0.01194 0.00000 0.00001 0.00060 0.00061 -0.01133 D80 3.10920 0.00000 0.00010 0.00093 0.00103 3.11023 D81 -3.13036 -0.00000 -0.00007 -0.00080 -0.00087 -3.13123 D82 0.00353 -0.00000 -0.00009 -0.00097 -0.00107 0.00246 D83 0.00875 -0.00000 -0.00002 -0.00050 -0.00052 0.00823 D84 -3.14055 0.00000 -0.00005 -0.00067 -0.00072 -3.14127 D85 0.00660 -0.00000 0.00001 -0.00021 -0.00019 0.00641 D86 3.13819 -0.00000 0.00004 -0.00014 -0.00010 3.13809 D87 -3.11479 -0.00000 -0.00008 -0.00054 -0.00062 -3.11541 D88 0.01680 -0.00000 -0.00005 -0.00047 -0.00052 0.01628 D89 3.14050 0.00000 -0.00002 -0.00044 -0.00046 3.14003 D90 0.00208 0.00000 -0.00003 -0.00029 -0.00032 0.00176 D91 0.00885 0.00000 -0.00005 -0.00051 -0.00055 0.00830 D92 -3.12957 0.00000 -0.00005 -0.00035 -0.00041 -3.12997 D93 3.13955 0.00000 0.00001 0.00054 0.00056 3.14010 D94 0.00112 -0.00000 0.00005 0.00050 0.00055 0.00167 D95 -0.00523 0.00000 0.00002 0.00039 0.00041 -0.00482 D96 3.13954 -0.00000 0.00006 0.00035 0.00040 3.13994 D97 -0.00026 0.00000 0.00001 0.00000 0.00001 -0.00025 D98 -3.13410 -0.00000 0.00003 0.00018 0.00021 -3.13389 D99 3.13814 0.00000 -0.00003 0.00005 0.00002 3.13816 D100 0.00430 -0.00000 -0.00001 0.00023 0.00022 0.00452 D101 -3.12698 0.00001 -0.00003 0.00078 0.00075 -3.12623 D102 0.01096 0.00004 0.00018 0.00225 0.00243 0.01339 D103 0.00061 -0.00006 -0.00007 -0.00179 -0.00186 -0.00126 D104 3.13855 -0.00003 0.00013 -0.00032 -0.00019 3.13837 D105 -0.01318 0.00006 0.00016 0.00188 0.00204 -0.01115 D106 3.12643 -0.00002 0.00002 -0.00054 -0.00052 3.12591 D107 -3.14041 0.00014 0.00020 0.00453 0.00473 -3.13568 D108 -0.00079 0.00005 0.00006 0.00211 0.00217 0.00138 D109 3.14154 0.00002 0.00001 0.00056 0.00057 -3.14107 D110 -0.00009 0.00002 0.00004 0.00022 0.00026 0.00017 D111 0.00364 -0.00000 -0.00021 -0.00092 -0.00113 0.00251 D112 -3.13799 -0.00001 -0.00017 -0.00127 -0.00144 -3.13943 D113 3.14126 0.00002 0.00005 0.00080 0.00085 -3.14108 D114 -0.00068 -0.00001 0.00003 -0.00023 -0.00019 -0.00087 D115 -0.00030 0.00002 0.00002 0.00114 0.00116 0.00086 D116 3.14095 -0.00001 0.00000 0.00012 0.00012 3.14107 D117 0.00013 -0.00003 -0.00003 -0.00085 -0.00089 -0.00076 D118 -3.14018 -0.00005 -0.00007 -0.00174 -0.00180 3.14120 D119 -3.14111 0.00000 -0.00002 0.00019 0.00017 -3.14095 D120 0.00176 -0.00002 -0.00006 -0.00070 -0.00075 0.00101 D121 3.14008 -0.00009 -0.00015 -0.00317 -0.00331 3.13676 D122 0.00043 -0.00001 -0.00000 -0.00080 -0.00080 -0.00037 D123 -0.00277 -0.00007 -0.00011 -0.00231 -0.00242 -0.00519 D124 3.14077 0.00001 0.00003 0.00007 0.00010 3.14087 Item Value Threshold Converged? Maximum Force 0.000327 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.066511 0.000006 NO RMS Displacement 0.013265 0.000004 NO Predicted change in Energy=-1.885698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967185 7.955257 6.680162 2 9 0 -2.006549 10.829082 2.801853 3 9 0 2.353028 9.369151 -0.074300 4 8 0 1.087024 8.432140 4.447914 5 7 0 1.119208 11.191667 5.105070 6 7 0 2.097658 10.914128 5.992908 7 7 0 2.734536 12.586230 4.604039 8 7 0 -0.483177 7.382909 6.489393 9 7 0 3.767541 4.233919 11.994118 10 6 0 3.039507 11.775459 5.650220 11 6 0 1.517148 12.184600 4.286722 12 6 0 -0.111077 10.434042 5.103184 13 6 0 -0.055918 9.194733 4.166731 14 6 0 -1.349570 8.334269 4.368584 15 6 0 -1.359475 7.108548 3.445551 16 6 0 -1.469069 7.886605 5.799896 17 6 0 -2.185479 7.261505 8.040510 18 6 0 -0.861408 7.029792 7.767194 19 6 0 2.983590 4.711728 11.280426 20 6 0 0.127255 6.443431 8.683113 21 6 0 -0.109527 6.378978 10.064266 22 6 0 0.820936 5.810224 10.918606 23 6 0 2.019837 5.297772 10.402087 24 6 0 2.272061 5.365184 9.025139 25 6 0 1.332142 5.933272 8.179110 26 6 0 0.055907 9.652070 2.716776 27 6 0 1.166746 9.295496 1.950617 28 6 0 1.272630 9.729197 0.637726 29 6 0 0.304777 10.518936 0.035902 30 6 0 -0.807573 10.883163 0.788185 31 6 0 -0.911154 10.448705 2.099831 32 1 0 3.980500 11.823822 6.181321 33 1 0 0.894539 12.581079 3.496901 34 1 0 0.929706 8.004484 5.311813 35 1 0 -2.212855 8.963305 4.134132 36 1 0 -2.737661 7.045583 8.943772 37 1 0 -1.021538 6.793330 10.481586 38 1 0 0.630874 5.767609 11.985638 39 1 0 3.200133 4.970132 8.626057 40 1 0 1.523148 5.979449 7.112877 41 1 0 1.942858 8.681138 2.389559 42 1 0 0.422307 10.839382 -0.993128 43 1 0 -1.596118 11.499612 0.370724 44 1 0 -0.932541 11.092854 4.815977 45 1 0 -0.269785 10.106943 6.132138 46 1 0 -0.473040 6.495499 3.623076 47 1 0 -2.248847 6.499879 3.628764 48 1 0 -1.365409 7.416719 2.397216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921684 0.000000 3 F 8.713583 5.423059 0.000000 4 O 4.652630 4.245591 4.788650 0.000000 5 N 5.445537 3.899568 5.627588 2.836878 0.000000 6 N 5.905919 5.199479 6.266034 3.093323 1.350055 7 N 7.633205 5.367805 5.690519 4.471592 2.192059 8 N 2.556223 5.272071 7.421003 2.781017 4.357824 9 N 9.351097 12.701733 13.191594 9.041871 10.143121 10 C 7.192710 5.871244 6.247535 4.054073 2.079796 11 C 6.612499 4.056933 5.257753 3.780468 1.346835 12 C 4.097388 3.007490 5.831994 2.423311 1.444854 13 C 4.040930 2.887724 4.880552 1.402472 2.499829 14 C 2.846704 3.018338 5.875324 2.439849 3.847337 15 C 3.710034 3.830852 5.593063 2.956685 5.056652 16 C 1.738946 4.235011 7.163278 2.942631 4.255044 17 C 1.715489 6.340595 9.533643 4.998641 5.914722 18 C 2.544096 6.356144 8.791714 4.096412 5.322682 19 C 8.191131 11.584891 12.288979 8.007599 9.143334 20 C 3.984092 7.640437 9.497694 4.776299 6.027612 21 C 4.701385 8.726096 10.853378 6.098411 7.018930 22 C 6.075808 9.953155 11.655782 6.986781 7.927553 23 C 6.766486 10.225983 11.244635 6.793127 7.975432 24 C 6.297388 9.321479 9.941735 5.635736 7.116454 25 C 4.981915 8.001919 8.998125 4.497360 6.094734 26 C 5.265614 2.376199 3.625867 2.355476 3.033961 27 C 6.422945 3.625782 2.347974 2.643526 3.680801 28 C 7.591701 4.079977 1.343084 4.029186 4.703140 29 C 7.837371 3.617860 2.351485 4.942922 5.178063 30 C 6.924735 2.344212 3.609088 4.794854 4.737421 31 C 5.605710 1.355512 4.067821 3.684120 3.702138 32 H 7.967745 6.946587 6.914252 4.783347 3.121686 33 H 6.815005 3.459609 5.019676 4.260888 2.137089 34 H 4.130443 4.785378 5.735711 0.976709 3.199498 35 H 2.840324 2.301881 6.222773 3.357052 4.124435 36 H 2.450330 7.250693 10.613185 6.063291 6.841132 37 H 4.425658 8.731314 11.377578 6.598253 7.268775 38 H 6.773471 10.812789 12.703504 8.007814 8.775027 39 H 7.122731 9.765152 9.785968 5.823024 7.445475 40 H 4.924851 7.386652 7.989636 3.648003 5.600149 41 H 6.560847 4.514584 2.590791 2.243051 3.788820 42 H 8.870525 4.505699 2.594900 5.986785 6.147991 43 H 7.365547 2.555083 4.509176 5.764730 5.466430 44 H 4.178454 2.297773 6.138479 3.360582 2.074371 45 H 3.493715 3.824740 6.778153 2.735417 2.039804 46 H 4.206831 4.669689 5.469472 2.620064 5.175476 47 H 3.456178 4.414124 6.566784 3.941152 5.961221 48 H 4.604274 3.495571 4.873105 3.354232 5.268399 6 7 8 9 10 6 N 0.000000 7 N 2.265060 0.000000 8 N 4.401899 6.401780 0.000000 9 N 9.133905 11.200065 7.634574 0.000000 10 C 1.321516 1.358254 5.692803 9.881796 0.000000 11 C 2.205030 1.320617 5.648832 11.299625 2.084250 12 C 2.429116 3.602579 3.371861 10.048391 3.467684 13 C 3.305923 4.413629 2.976578 10.024794 4.294477 14 C 4.601900 5.900385 2.480636 10.057159 5.722620 15 C 5.737877 6.935995 3.179331 10.374380 6.781715 16 C 4.682381 6.417698 1.304262 8.895649 5.955909 17 C 5.989957 8.023003 2.306195 7.761168 7.306828 18 C 5.195405 7.335555 1.378595 6.863742 6.497697 19 C 8.198322 10.326856 6.489042 1.162857 9.033196 20 C 5.577349 7.821173 2.463260 5.394106 6.790447 21 C 6.481914 8.742582 3.731917 4.832935 7.649981 22 C 7.207105 9.457795 4.877702 3.510547 8.262081 23 C 7.140754 9.340759 5.091369 2.592453 8.098172 24 C 6.325790 8.479594 4.253534 3.511560 7.284962 25 C 5.493125 7.681777 2.872624 4.834589 6.591018 26 C 4.061351 4.398422 4.435352 11.366690 4.692094 27 C 4.452715 4.508608 5.194297 11.543638 4.831615 28 C 5.546414 5.102103 6.544458 12.860416 5.695098 29 C 6.233500 5.571832 7.218247 13.946007 6.370100 30 C 5.960744 5.477931 6.697820 13.810034 6.263833 31 C 4.942227 4.912344 5.371269 12.586130 5.474784 32 H 2.099556 2.149770 6.304048 9.562457 1.081607 33 H 3.233615 2.147410 6.154192 12.252832 3.144311 34 H 3.208431 4.975013 1.941465 8.180688 4.334285 35 H 5.083432 6.150047 3.322152 10.950416 6.147686 36 H 6.859559 8.914987 3.349696 7.715420 8.160568 37 H 6.845334 9.067047 4.071246 5.636808 8.040883 38 H 8.034359 10.266791 5.836010 3.491555 9.057223 39 H 6.593938 8.625449 4.894241 3.493965 7.429258 40 H 5.092685 7.170166 2.526612 5.648954 6.167044 41 H 4.241973 4.558555 4.937579 10.740334 4.627026 42 H 7.184502 6.302869 8.291877 14.949624 7.201391 43 H 6.752460 6.152744 7.458150 14.719457 7.031230 44 H 3.255644 3.965166 4.094624 10.984601 4.115711 45 H 2.505139 4.184244 2.755636 9.227958 3.737326 46 H 5.634614 6.953261 3.000562 9.652544 6.657723 47 H 6.630752 7.926471 3.475706 10.550385 7.738521 48 H 6.095384 6.957260 4.186334 11.339220 6.998852 11 12 13 14 15 11 C 0.000000 12 C 2.526298 0.000000 13 C 3.380567 1.554307 0.000000 14 C 4.801023 2.546085 1.566742 0.000000 15 C 5.894814 3.919841 2.563500 1.534431 0.000000 16 C 5.447931 2.969677 2.524960 1.504439 2.482000 17 C 7.213684 4.795416 4.824786 3.915687 4.671116 18 C 6.659073 4.387352 4.277747 3.672943 4.350962 19 C 10.339543 8.971073 8.940950 8.925953 9.273199 20 C 7.363496 5.366346 5.291590 4.936744 5.484961 21 C 8.350528 6.407486 6.535462 6.148305 6.775103 22 C 9.224926 7.487822 7.603393 7.347427 7.892172 23 C 9.223815 7.681174 7.640335 7.548269 7.943050 24 C 8.338280 6.837719 6.609770 6.604179 6.881800 25 C 7.366411 5.639249 5.353786 5.241800 5.570696 26 C 3.318684 2.516805 1.524477 2.537801 3.000654 27 C 3.731902 3.587171 2.533026 3.619719 3.660514 28 C 4.404994 4.727766 3.808486 4.768759 4.656142 29 C 4.723744 5.085027 4.352857 5.126575 5.101587 30 C 4.397481 4.393864 3.851020 4.428305 4.649076 31 C 3.700334 3.108129 2.564362 3.132139 3.628857 32 H 3.128540 4.453636 5.221431 6.623643 7.631093 33 H 1.081044 2.863770 3.580416 4.881726 5.918767 34 H 4.343877 2.651321 1.923372 2.488682 3.086419 35 H 4.930817 2.742189 2.169563 1.093580 2.154652 36 H 8.136400 5.755928 5.884786 4.951752 5.668667 37 H 8.595758 6.558272 6.824702 6.312756 7.051195 38 H 10.061638 8.348309 8.564588 8.278249 8.870890 39 H 8.585500 7.295825 6.952317 7.081193 7.224991 40 H 6.818437 5.152956 4.638025 4.618314 4.799339 41 H 4.006832 3.828196 2.723459 3.857064 3.807041 42 H 5.557437 6.133010 5.436700 6.177628 6.065949 43 H 5.049424 5.073161 4.700463 5.105200 5.365818 44 H 2.733678 1.091478 2.189258 2.825573 4.234977 45 H 3.303839 1.091297 2.177313 2.723680 4.170796 46 H 6.063592 4.223015 2.784855 2.169138 1.092296 47 H 6.850670 4.713980 3.515763 2.172791 1.093173 48 H 5.883202 4.242623 2.829715 2.174498 1.092708 16 17 18 19 20 16 C 0.000000 17 C 2.433997 0.000000 18 C 2.230166 1.371699 0.000000 19 C 7.742236 6.611935 5.700897 0.000000 20 C 3.597768 2.535926 1.469755 4.231250 0.000000 21 C 4.722938 3.030514 2.503082 3.718352 1.402784 22 C 5.979688 4.407741 3.774788 2.452484 2.424783 23 C 6.328876 5.207492 4.271314 1.429597 2.801655 24 C 5.545792 4.943196 3.764568 2.453487 2.424828 25 C 4.162084 3.762588 2.486702 3.719894 1.402154 26 C 3.866271 6.251460 5.764072 10.310887 6.774779 27 C 4.873340 7.243019 6.563489 10.552591 7.385209 28 C 6.128626 8.535176 7.916452 11.889888 8.765637 29 C 6.580223 8.993664 8.561951 12.935959 9.561146 30 C 5.876580 8.222606 7.972323 12.749378 9.105768 31 C 4.534988 6.861036 6.618946 11.505010 7.775610 32 H 6.733867 7.892440 6.995840 8.807756 7.074960 33 H 5.738338 7.643870 7.220494 11.263839 8.071941 34 H 2.450763 4.207396 3.191709 7.119341 3.800852 35 H 2.118318 4.261063 4.331746 9.805532 5.702553 36 H 3.492935 1.080467 2.214703 6.606023 2.939093 37 H 4.828432 2.744595 2.729374 4.583913 2.162558 38 H 6.867554 5.072238 4.649223 2.673477 3.408378 39 H 6.188251 5.882012 4.634216 2.675693 3.408291 40 H 3.783454 4.032132 2.686533 4.594396 2.151613 41 H 4.889063 7.140853 6.285683 9.792183 6.921891 42 H 7.644696 10.060237 9.638679 13.955229 10.632078 43 H 6.522720 8.782625 8.673342 13.640773 9.880829 44 H 3.396468 5.162044 5.022272 9.891610 6.139629 45 H 2.545303 3.925338 3.534442 8.136194 4.481788 46 H 2.768717 4.799264 4.196428 8.588663 5.095786 47 H 2.691631 4.477454 4.396862 9.440540 5.585292 48 H 3.436535 5.704680 5.407439 10.253886 6.533593 21 22 23 24 25 21 C 0.000000 22 C 1.385330 0.000000 23 C 2.411912 1.402413 0.000000 24 C 2.789179 2.426734 1.401480 0.000000 25 C 2.414720 2.789500 2.412138 1.386340 0.000000 26 C 8.045253 9.089283 9.048808 7.942555 6.730180 27 C 8.715861 9.627644 9.388125 8.168104 7.079973 28 C 10.099207 11.011761 10.748888 9.507480 8.443048 29 C 10.857209 11.868936 11.732850 10.546931 9.401895 30 C 10.335406 11.446056 11.472487 10.381698 9.149075 31 C 8.979839 10.113676 10.200503 9.161601 7.898047 32 H 7.839126 8.281792 8.015509 7.260859 6.760439 33 H 9.088700 10.046472 10.099230 9.193918 8.142967 34 H 5.129140 6.021855 5.867330 4.749380 3.559953 35 H 6.802148 8.073097 8.404705 7.548702 6.173326 36 H 2.933762 4.253198 5.274022 5.284664 4.287801 37 H 1.085176 2.133587 3.390128 3.874097 3.403073 38 H 2.147938 1.084664 2.158147 3.408811 3.874129 39 H 3.873905 3.409122 2.157482 1.084735 2.148672 40 H 3.396461 3.873669 3.395627 2.143581 1.084190 41 H 8.271236 9.068931 8.697913 7.425285 6.437596 42 H 11.934990 12.936025 12.771548 11.565211 10.441631 43 H 11.063254 12.225756 12.335566 11.291276 10.026452 44 H 7.102289 8.259718 8.573455 7.796969 6.562068 45 H 5.420795 6.523936 6.826635 6.108577 4.916888 46 H 6.452491 7.441017 7.321473 6.164047 4.932770 47 H 6.782845 7.939835 8.095963 7.130708 5.818090 48 H 7.838227 8.942875 8.945825 7.833859 6.550396 26 27 28 29 30 26 C 0.000000 27 C 1.395746 0.000000 28 C 2.410148 1.386720 0.000000 29 C 2.828512 2.430213 1.386586 0.000000 30 C 2.445537 2.787450 2.383594 1.391372 0.000000 31 C 1.396587 2.381140 2.724767 2.396503 1.385604 32 H 5.667628 5.675253 6.515479 7.278726 7.272992 33 H 3.144995 3.641448 4.055992 4.071704 3.621775 34 H 3.195666 3.608398 4.993929 5.877776 5.636324 35 H 2.762350 4.037300 4.996004 5.055092 4.105610 36 H 7.305701 8.319297 9.605967 10.033482 9.217693 37 H 8.344193 9.155701 10.525403 11.169225 10.523049 38 H 10.066351 10.650577 12.036658 12.863812 12.394393 39 H 8.168617 8.210051 9.496179 10.628410 10.604617 40 H 5.913260 6.145902 7.486718 8.495584 8.335490 41 H 2.147176 1.082800 2.148616 3.405953 3.870166 42 H 3.912460 3.406378 2.148312 1.084159 2.165086 43 H 3.412705 3.871384 3.381623 2.165002 1.084475 44 H 2.731214 3.980928 4.917328 4.970861 4.035182 45 H 3.460879 4.495240 5.719292 6.137097 5.426746 46 H 3.326425 3.650480 4.734604 5.446179 5.234512 47 H 4.009978 4.722068 5.636985 5.965105 5.418426 48 H 2.668155 3.184504 3.924615 4.241354 3.862175 31 32 33 34 35 31 C 0.000000 32 H 6.517498 0.000000 33 H 3.123996 4.159652 0.000000 34 H 4.436193 4.964950 4.923450 0.000000 35 H 2.835352 7.122583 4.811471 3.490267 0.000000 36 H 7.858556 8.694618 8.573388 5.249780 5.204394 37 H 9.144823 8.295692 9.271203 5.656925 6.813091 38 H 11.046252 9.032597 10.888138 7.045058 8.941220 39 H 9.460924 7.318386 9.463114 5.034516 8.088465 40 H 7.143578 6.408047 7.553274 2.774305 5.633297 41 H 3.369514 5.329720 4.187448 3.166056 4.515873 42 H 3.390743 8.068616 4.839098 6.931549 6.062387 43 H 2.136209 8.060200 4.140764 6.558206 4.580006 44 H 2.791564 5.151354 2.700555 3.640308 2.576644 45 H 4.097275 4.584214 3.797562 2.555786 3.012550 46 H 4.259115 7.400653 6.238627 2.663938 3.062384 47 H 4.440754 8.582813 6.846843 3.898678 2.514987 48 H 3.080216 7.894349 5.743456 3.756048 2.475272 36 37 38 39 40 36 H 0.000000 37 H 2.318099 0.000000 38 H 4.715209 2.458605 0.000000 39 H 6.298082 4.958784 4.303933 0.000000 40 H 4.758499 4.299539 4.958309 2.474008 0.000000 41 H 8.218273 8.822266 10.114084 7.365203 5.457565 42 H 11.095958 12.252522 13.936095 11.605737 9.515151 43 H 9.728239 11.167308 13.142358 11.566705 9.255195 44 H 6.056199 7.112873 9.066782 8.311644 6.119891 45 H 4.834006 5.519317 7.341966 6.681825 4.605720 46 H 5.808691 6.886851 8.466457 6.391304 4.053367 47 H 5.365262 6.968040 8.869405 7.550129 5.161185 48 H 6.699120 8.115658 9.931895 8.101137 5.713752 41 42 43 44 45 41 H 0.000000 42 H 4.290997 0.000000 43 H 4.954174 2.523893 0.000000 44 H 4.468982 5.970390 4.512877 0.000000 45 H 4.575545 7.196171 6.073926 1.773006 0.000000 46 H 3.483554 6.401586 6.072910 4.771773 4.402184 47 H 4.885070 6.879552 6.003183 4.923165 4.816065 48 H 3.541673 5.138578 4.563980 4.421736 4.731526 46 47 48 46 H 0.000000 47 H 1.775821 0.000000 48 H 1.774176 1.771375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301724 0.0722638 0.0654558 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.0972513196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.008922 -0.002050 0.005589 Rot= 1.000000 0.000162 -0.000170 0.000184 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1106 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2794 368. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20035663 A.U. after 9 cycles NFock= 9 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 -0.000119951 -0.000003982 -0.000000704 2 9 -0.000349618 -0.000181893 0.000003054 3 9 -0.000354147 0.000135189 0.000185174 4 8 -0.000763064 -0.000409633 0.000729975 5 7 -0.000919843 -0.000672338 -0.000180373 6 7 0.000090474 0.000490659 -0.000513045 7 7 -0.000290354 -0.000517362 0.000291906 8 7 0.000045722 0.000023508 -0.000302025 9 7 -0.000198744 0.000077423 -0.000073133 10 6 0.000863078 0.000159561 0.000369724 11 6 0.000011003 0.000284046 0.000006500 12 6 0.000217449 0.000275334 0.000244374 13 6 0.000259144 0.000041735 0.000047377 14 6 0.000280652 0.000016628 0.000077848 15 6 -0.000040728 0.000006653 0.000028127 16 6 0.000186458 -0.000215478 0.000111843 17 6 -0.000062155 0.000118759 0.000111965 18 6 0.000044882 -0.000049020 -0.000243568 19 6 0.000322306 -0.000126178 0.000084319 20 6 0.000020143 0.000007079 -0.000013814 21 6 0.000124061 -0.000089773 -0.000054114 22 6 -0.000078240 0.000065387 -0.000256916 23 6 0.000032827 -0.000041274 0.000104452 24 6 -0.000269012 0.000111243 0.000045337 25 6 -0.000005060 -0.000012322 0.000052669 26 6 0.000065945 0.000112995 -0.000146760 27 6 -0.000063624 -0.000114419 -0.000092094 28 6 0.000398493 -0.000137995 -0.000333786 29 6 -0.000041070 0.000022727 0.000054954 30 6 0.000025124 -0.000033924 0.000025640 31 6 0.000213877 0.000061678 -0.000158933 32 1 0.000076476 0.000029778 0.000030250 33 1 -0.000037828 -0.000057927 -0.000093228 34 1 0.000301042 0.000325633 -0.000308699 35 1 -0.000095239 0.000235435 -0.000116325 36 1 0.000008970 0.000007308 0.000013554 37 1 -0.000039946 0.000049015 -0.000008531 38 1 0.000053650 -0.000029341 0.000037122 39 1 0.000039710 -0.000015595 0.000042177 40 1 -0.000047604 0.000052599 -0.000016738 41 1 -0.000029998 0.000090472 0.000037893 42 1 0.000045171 -0.000024524 0.000005593 43 1 -0.000034551 0.000002722 0.000029545 44 1 0.000038771 -0.000098325 0.000020389 45 1 0.000010370 0.000015762 0.000124045 46 1 0.000007464 0.000033765 -0.000001501 47 1 0.000006906 -0.000027893 0.000011258 48 1 0.000050607 0.000006102 -0.000012775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919843 RMS 0.000217300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677269 RMS 0.000143933 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= 5.45D-06 DEPred=-1.89D-05 R=-2.89D-01 Trust test=-2.89D-01 RLast= 6.69D-02 DXMaxT set to 8.67D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00240 0.00313 0.00632 0.00766 0.00866 Eigenvalues --- 0.01106 0.01166 0.01301 0.01518 0.01661 Eigenvalues --- 0.01696 0.01704 0.01769 0.01791 0.01977 Eigenvalues --- 0.02054 0.02069 0.02094 0.02131 0.02138 Eigenvalues --- 0.02172 0.02174 0.02174 0.02175 0.02204 Eigenvalues --- 0.02206 0.02210 0.02228 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02262 0.02349 0.02465 Eigenvalues --- 0.02516 0.02545 0.02903 0.04172 0.04490 Eigenvalues --- 0.04972 0.05383 0.05437 0.05589 0.05610 Eigenvalues --- 0.05904 0.06528 0.07333 0.09612 0.12717 Eigenvalues --- 0.15658 0.15987 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16024 0.16397 0.16700 Eigenvalues --- 0.17363 0.18797 0.20520 0.21999 0.22050 Eigenvalues --- 0.22376 0.22936 0.23050 0.23515 0.23684 Eigenvalues --- 0.23845 0.24104 0.24601 0.24842 0.24987 Eigenvalues --- 0.24998 0.24999 0.25000 0.25014 0.25137 Eigenvalues --- 0.26099 0.26434 0.27467 0.29033 0.29352 Eigenvalues --- 0.30437 0.31249 0.33283 0.34409 0.34435 Eigenvalues --- 0.34490 0.34575 0.34614 0.34783 0.35310 Eigenvalues --- 0.35363 0.35414 0.35449 0.35467 0.35494 Eigenvalues --- 0.35501 0.35681 0.35807 0.35837 0.35951 Eigenvalues --- 0.36804 0.39463 0.40992 0.41635 0.42340 Eigenvalues --- 0.42912 0.43033 0.45122 0.45370 0.45579 Eigenvalues --- 0.46621 0.46641 0.46879 0.46957 0.47461 Eigenvalues --- 0.47685 0.47997 0.48081 0.49117 0.51958 Eigenvalues --- 0.52615 0.53645 0.54121 0.56763 0.59104 Eigenvalues --- 0.62601 0.64123 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.46634159D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49655 -0.26611 0.31327 0.21385 0.01933 RFO-DIIS coefs: 0.22312 Iteration 1 RMS(Cart)= 0.01011458 RMS(Int)= 0.00002827 Iteration 2 RMS(Cart)= 0.00004708 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28613 0.00008 0.00068 -0.00022 0.00046 3.28659 R2 3.24181 0.00000 -0.00001 0.00011 0.00010 3.24190 R3 2.56155 0.00023 0.00014 0.00024 0.00038 2.56192 R4 2.53806 -0.00042 -0.00047 -0.00030 -0.00077 2.53729 R5 2.65029 -0.00025 -0.00041 -0.00016 -0.00057 2.64972 R6 1.84571 -0.00046 -0.00065 -0.00020 -0.00085 1.84486 R7 2.55123 0.00031 0.00032 -0.00005 0.00027 2.55150 R8 2.54515 0.00003 0.00019 0.00016 0.00035 2.54550 R9 2.73038 -0.00032 -0.00023 -0.00056 -0.00079 2.72959 R10 2.49730 0.00008 -0.00003 0.00007 0.00003 2.49734 R11 2.56673 -0.00017 -0.00002 -0.00020 -0.00022 2.56651 R12 2.49560 0.00019 -0.00001 -0.00019 -0.00021 2.49540 R13 2.46470 -0.00033 -0.00024 -0.00019 -0.00043 2.46426 R14 2.60517 -0.00016 0.00004 -0.00032 -0.00027 2.60489 R15 2.19748 -0.00021 -0.00001 -0.00012 -0.00014 2.19734 R16 2.04394 0.00008 0.00007 0.00001 0.00008 2.04403 R17 2.04288 0.00007 0.00001 0.00013 0.00014 2.04301 R18 2.93722 0.00010 0.00045 -0.00032 0.00013 2.93734 R19 2.06259 -0.00009 -0.00013 0.00018 0.00004 2.06264 R20 2.06225 0.00011 -0.00004 0.00034 0.00031 2.06256 R21 2.96071 -0.00038 0.00033 -0.00091 -0.00058 2.96014 R22 2.88084 0.00034 0.00037 0.00038 0.00075 2.88159 R23 2.89965 -0.00003 -0.00008 0.00006 -0.00003 2.89963 R24 2.84298 -0.00033 0.00012 -0.00078 -0.00066 2.84232 R25 2.06657 0.00024 0.00009 0.00025 0.00034 2.06691 R26 2.06414 -0.00001 -0.00004 0.00001 -0.00003 2.06411 R27 2.06580 0.00001 -0.00006 0.00012 0.00005 2.06585 R28 2.06492 0.00001 0.00007 -0.00008 -0.00001 2.06491 R29 2.59213 0.00012 -0.00000 0.00016 0.00015 2.59229 R30 2.04179 0.00001 0.00003 -0.00005 -0.00001 2.04178 R31 2.77743 -0.00008 -0.00004 -0.00012 -0.00016 2.77728 R32 2.70155 0.00011 -0.00009 0.00032 0.00023 2.70177 R33 2.65088 -0.00012 0.00007 -0.00031 -0.00024 2.65063 R34 2.64969 -0.00016 0.00016 -0.00046 -0.00030 2.64939 R35 2.61789 -0.00005 -0.00013 0.00006 -0.00007 2.61782 R36 2.05069 0.00005 0.00003 0.00009 0.00012 2.05080 R37 2.65018 -0.00006 0.00017 -0.00030 -0.00013 2.65004 R38 2.04972 0.00003 0.00005 0.00001 0.00006 2.04978 R39 2.64841 -0.00008 0.00008 -0.00024 -0.00015 2.64826 R40 2.61980 -0.00004 -0.00016 0.00010 -0.00005 2.61975 R41 2.04985 0.00002 0.00007 -0.00002 0.00005 2.04990 R42 2.04882 0.00001 0.00000 0.00003 0.00003 2.04885 R43 2.63758 0.00005 0.00011 -0.00007 0.00004 2.63762 R44 2.63917 0.00006 -0.00004 0.00011 0.00007 2.63923 R45 2.62052 0.00009 0.00013 0.00002 0.00015 2.62067 R46 2.04619 -0.00006 -0.00002 -0.00007 -0.00009 2.04611 R47 2.62027 -0.00003 0.00014 -0.00014 -0.00000 2.62026 R48 2.62931 -0.00001 -0.00012 0.00008 -0.00003 2.62928 R49 2.04876 -0.00001 0.00004 -0.00005 -0.00001 2.04875 R50 2.61841 -0.00007 -0.00001 -0.00011 -0.00011 2.61830 R51 2.04936 0.00002 0.00000 0.00003 0.00003 2.04939 A1 1.56367 -0.00016 0.00006 -0.00045 -0.00039 1.56329 A2 1.85892 0.00027 0.00031 0.00195 0.00226 1.86118 A3 1.91453 -0.00044 -0.00070 -0.00022 -0.00092 1.91361 A4 2.10619 0.00030 -0.00038 0.00054 0.00017 2.10636 A5 2.26188 0.00014 0.00102 -0.00029 0.00073 2.26261 A6 1.78443 0.00065 0.00109 0.00024 0.00134 1.78576 A7 1.78290 0.00053 0.00088 0.00023 0.00111 1.78401 A8 1.96225 -0.00015 -0.00010 -0.00029 -0.00039 1.96185 A9 2.01392 -0.00068 -0.00117 -0.00025 -0.00142 2.01251 A10 2.11983 0.00037 0.00065 0.00017 0.00082 2.12065 A11 2.14941 0.00031 0.00051 0.00009 0.00060 2.15000 A12 1.92899 -0.00006 -0.00011 0.00000 -0.00011 1.92888 A13 2.14616 -0.00001 -0.00022 0.00018 -0.00004 2.14613 A14 2.20797 0.00007 0.00033 -0.00017 0.00016 2.20813 A15 1.96997 -0.00030 -0.00059 -0.00008 -0.00068 1.96930 A16 1.90148 0.00011 0.00080 -0.00028 0.00052 1.90200 A17 1.85435 0.00007 -0.00010 0.00018 0.00008 1.85444 A18 1.92777 0.00004 -0.00018 -0.00032 -0.00049 1.92728 A19 1.91160 0.00013 0.00033 0.00017 0.00050 1.91210 A20 1.89607 -0.00004 -0.00026 0.00037 0.00012 1.89619 A21 1.91950 -0.00024 0.00027 -0.00048 -0.00021 1.91929 A22 1.92670 -0.00003 -0.00023 -0.00059 -0.00082 1.92588 A23 1.86924 0.00025 0.00003 0.00082 0.00085 1.87009 A24 1.90814 0.00019 0.00044 -0.00043 0.00001 1.90814 A25 1.91393 0.00019 0.00001 0.00045 0.00047 1.91440 A26 1.92609 -0.00036 -0.00053 0.00026 -0.00027 1.92582 A27 1.94609 0.00010 -0.00048 0.00040 -0.00008 1.94600 A28 1.93006 -0.00012 0.00049 -0.00139 -0.00089 1.92916 A29 1.88419 -0.00007 -0.00010 0.00002 -0.00008 1.88411 A30 1.91145 -0.00009 0.00037 -0.00082 -0.00045 1.91099 A31 1.90225 0.00001 -0.00016 0.00088 0.00072 1.90298 A32 1.88854 0.00017 -0.00014 0.00098 0.00085 1.88939 A33 1.92338 -0.00005 -0.00026 -0.00023 -0.00049 1.92289 A34 1.92752 0.00003 0.00006 0.00027 0.00032 1.92784 A35 1.93036 -0.00000 -0.00000 0.00011 0.00011 1.93047 A36 1.89706 0.00001 0.00017 -0.00012 0.00005 1.89711 A37 1.89507 -0.00001 -0.00001 -0.00024 -0.00025 1.89482 A38 1.88957 0.00002 0.00006 0.00020 0.00026 1.88983 A39 1.98106 0.00025 -0.00010 0.00059 0.00050 1.98156 A40 2.13920 0.00025 -0.00074 0.00075 0.00001 2.13920 A41 2.16256 -0.00051 0.00081 -0.00126 -0.00044 2.16212 A42 1.92854 -0.00005 -0.00024 0.00020 -0.00004 1.92850 A43 2.10699 0.00004 0.00037 -0.00016 0.00021 2.10720 A44 2.24738 0.00001 -0.00016 -0.00002 -0.00018 2.24719 A45 1.98914 0.00011 0.00038 -0.00005 0.00034 1.98948 A46 2.08892 -0.00011 -0.00020 -0.00017 -0.00037 2.08855 A47 2.20500 -0.00000 -0.00018 0.00022 0.00004 2.20504 A48 2.11572 0.00005 0.00008 0.00022 0.00030 2.11602 A49 2.09346 -0.00003 -0.00017 0.00000 -0.00017 2.09329 A50 2.07400 -0.00002 0.00009 -0.00022 -0.00013 2.07387 A51 2.10911 0.00001 -0.00007 0.00013 0.00006 2.10917 A52 2.09780 -0.00004 0.00001 -0.00026 -0.00026 2.09755 A53 2.07610 0.00003 0.00006 0.00012 0.00019 2.07629 A54 2.09101 0.00007 0.00002 0.00027 0.00029 2.09131 A55 2.10032 0.00003 0.00003 0.00025 0.00028 2.10059 A56 2.09181 -0.00010 -0.00005 -0.00052 -0.00057 2.09124 A57 2.09419 0.00010 -0.00001 0.00028 0.00027 2.09446 A58 2.09675 0.00006 0.00000 0.00032 0.00032 2.09707 A59 2.09225 -0.00016 0.00000 -0.00060 -0.00059 2.09165 A60 2.09125 0.00011 0.00001 0.00043 0.00045 2.09169 A61 2.09200 -0.00011 -0.00005 -0.00052 -0.00057 2.09143 A62 2.09993 0.00000 0.00004 0.00009 0.00013 2.10006 A63 2.10870 -0.00001 -0.00005 -0.00003 -0.00008 2.10862 A64 2.08218 -0.00006 -0.00014 -0.00031 -0.00046 2.08173 A65 2.09228 0.00008 0.00020 0.00034 0.00054 2.09282 A66 2.09882 0.00013 0.00025 -0.00015 0.00010 2.09893 A67 2.14181 -0.00007 -0.00013 0.00014 0.00001 2.14182 A68 2.04242 -0.00006 -0.00010 0.00000 -0.00009 2.04233 A69 2.09505 0.00004 0.00014 0.00003 0.00017 2.09522 A70 2.08620 -0.00006 -0.00021 -0.00015 -0.00036 2.08583 A71 2.10193 0.00003 0.00007 0.00012 0.00019 2.10213 A72 2.07088 0.00008 0.00023 0.00011 0.00034 2.07122 A73 2.07610 -0.00003 0.00003 -0.00011 -0.00008 2.07602 A74 2.13620 -0.00005 -0.00026 -0.00000 -0.00026 2.13594 A75 2.06287 0.00003 0.00018 -0.00002 0.00016 2.06303 A76 2.09976 -0.00007 -0.00032 -0.00012 -0.00044 2.09932 A77 2.12055 0.00004 0.00014 0.00014 0.00028 2.12083 A78 2.08231 0.00002 -0.00006 0.00007 0.00002 2.08233 A79 2.11997 0.00003 0.00016 0.00011 0.00027 2.12024 A80 2.08091 -0.00005 -0.00010 -0.00019 -0.00029 2.08062 A81 2.08386 0.00002 0.00001 0.00018 0.00019 2.08405 A82 2.05181 -0.00005 -0.00009 -0.00009 -0.00019 2.05162 A83 2.14750 0.00003 0.00009 -0.00008 0.00001 2.14751 A84 3.14229 -0.00017 -0.00161 -0.00177 -0.00338 3.13892 A85 3.14274 0.00005 0.00146 -0.00167 -0.00021 3.14253 D1 -0.00018 0.00005 0.00160 -0.00203 -0.00043 -0.00061 D2 3.11349 0.00005 0.00093 0.00122 0.00215 3.11564 D3 0.00814 -0.00006 -0.00153 0.00125 -0.00028 0.00786 D4 -3.11015 -0.00002 -0.00030 0.00064 0.00034 -3.10982 D5 1.24712 -0.00020 -0.00759 -0.00021 -0.00780 1.23932 D6 -0.85987 -0.00026 -0.00816 0.00102 -0.00714 -0.86701 D7 -2.95732 0.00004 -0.00741 0.00055 -0.00686 -2.96417 D8 0.00309 -0.00001 -0.00013 0.00035 0.00021 0.00330 D9 3.11120 -0.00000 -0.00139 0.00108 -0.00032 3.11088 D10 -0.00478 0.00002 0.00004 0.00020 0.00023 -0.00454 D11 -3.13487 -0.00005 -0.00031 -0.00130 -0.00161 -3.13648 D12 -3.10900 0.00002 0.00150 -0.00064 0.00085 -3.10815 D13 0.04409 -0.00005 0.00115 -0.00213 -0.00099 0.04310 D14 -1.58126 -0.00003 -0.00191 0.00073 -0.00118 -1.58244 D15 2.55379 0.00004 -0.00185 0.00140 -0.00046 2.55333 D16 0.51403 0.00000 -0.00190 0.00101 -0.00090 0.51313 D17 1.51942 -0.00003 -0.00350 0.00163 -0.00187 1.51755 D18 -0.62871 0.00004 -0.00345 0.00230 -0.00115 -0.62986 D19 -2.66847 -0.00000 -0.00350 0.00191 -0.00159 -2.67007 D20 -0.00052 -0.00001 0.00019 -0.00079 -0.00060 -0.00113 D21 3.13352 -0.00000 -0.00016 0.00006 -0.00010 3.13342 D22 -0.00221 0.00003 -0.00017 0.00091 0.00074 -0.00147 D23 -3.13611 0.00001 0.00019 0.00004 0.00023 -3.13589 D24 0.00408 -0.00003 0.00008 -0.00063 -0.00055 0.00353 D25 3.13368 0.00005 0.00044 0.00093 0.00137 3.13505 D26 -0.00790 -0.00002 -0.00121 0.00222 0.00101 -0.00688 D27 -3.12113 -0.00004 -0.00050 -0.00111 -0.00161 -3.12275 D28 0.01453 -0.00003 0.00000 -0.00125 -0.00124 0.01329 D29 3.14036 -0.00001 0.00013 -0.00101 -0.00088 3.13947 D30 0.89469 0.00015 0.00328 0.00138 0.00466 0.89935 D31 3.01282 0.00008 0.00345 0.00007 0.00351 3.01634 D32 -1.15649 -0.00013 0.00308 0.00040 0.00348 -1.15301 D33 3.02814 0.00011 0.00377 0.00072 0.00449 3.03263 D34 -1.13692 0.00004 0.00393 -0.00059 0.00334 -1.13358 D35 0.97696 -0.00016 0.00357 -0.00026 0.00331 0.98026 D36 -1.16740 0.00016 0.00355 0.00109 0.00464 -1.16275 D37 0.95073 0.00009 0.00372 -0.00022 0.00350 0.95423 D38 3.06461 -0.00011 0.00335 0.00011 0.00346 3.06807 D39 -1.04699 -0.00013 -0.00333 0.00034 -0.00299 -1.04998 D40 1.08422 -0.00025 -0.00283 -0.00141 -0.00425 1.07997 D41 -3.13602 -0.00015 -0.00278 -0.00100 -0.00378 -3.13980 D42 3.12243 0.00007 -0.00380 0.00158 -0.00221 3.12022 D43 -1.02955 -0.00005 -0.00330 -0.00017 -0.00347 -1.03302 D44 1.03340 0.00005 -0.00325 0.00025 -0.00300 1.03040 D45 1.01595 -0.00006 -0.00376 0.00114 -0.00262 1.01333 D46 -3.13603 -0.00018 -0.00327 -0.00062 -0.00388 -3.13991 D47 -1.07308 -0.00008 -0.00321 -0.00020 -0.00342 -1.07649 D48 -0.00710 -0.00015 -0.00999 -0.00115 -0.01114 -0.01824 D49 -3.13109 -0.00025 -0.01211 -0.00033 -0.01244 3.13965 D50 2.07524 -0.00019 -0.00964 -0.00100 -0.01064 2.06459 D51 -1.04876 -0.00029 -0.01176 -0.00017 -0.01194 -1.06070 D52 -2.10494 -0.00006 -0.00943 -0.00108 -0.01051 -2.11545 D53 1.05425 -0.00015 -0.01155 -0.00026 -0.01180 1.04245 D54 1.00584 -0.00005 0.00085 -0.00259 -0.00174 1.00410 D55 3.10206 -0.00005 0.00092 -0.00271 -0.00179 3.10027 D56 -1.08973 -0.00001 0.00103 -0.00221 -0.00118 -1.09092 D57 -1.13607 0.00009 0.00028 -0.00052 -0.00024 -1.13631 D58 0.96015 0.00009 0.00036 -0.00064 -0.00029 0.95987 D59 3.05155 0.00013 0.00046 -0.00015 0.00032 3.05186 D60 3.08415 -0.00007 0.00032 -0.00175 -0.00142 3.08272 D61 -1.10282 -0.00008 0.00040 -0.00187 -0.00147 -1.10429 D62 0.98857 -0.00004 0.00051 -0.00137 -0.00087 0.98771 D63 2.37018 -0.00008 -0.00082 -0.00352 -0.00434 2.36584 D64 -0.80226 -0.00006 -0.00158 0.00011 -0.00148 -0.80374 D65 -1.76160 -0.00008 -0.00084 -0.00451 -0.00535 -1.76695 D66 1.34914 -0.00007 -0.00160 -0.00088 -0.00248 1.34666 D67 0.30989 -0.00002 -0.00090 -0.00334 -0.00424 0.30565 D68 -2.86255 -0.00001 -0.00166 0.00028 -0.00138 -2.86393 D69 -0.01437 0.00006 0.00120 -0.00031 0.00089 -0.01347 D70 -3.13895 0.00004 0.00107 -0.00056 0.00051 -3.13845 D71 3.10153 0.00001 -0.00014 0.00037 0.00023 3.10176 D72 -0.02305 -0.00001 -0.00028 0.00012 -0.00016 -0.02321 D73 2.86142 0.00000 -0.00098 0.00132 0.00034 2.86176 D74 -0.28236 0.00000 -0.00107 0.00129 0.00022 -0.28215 D75 -0.29806 0.00003 -0.00083 0.00159 0.00076 -0.29730 D76 2.84134 0.00002 -0.00093 0.00156 0.00063 2.84197 D77 3.12809 -0.00001 -0.00030 -0.00011 -0.00041 3.12768 D78 -0.03353 -0.00002 -0.00035 -0.00040 -0.00074 -0.03427 D79 -0.01133 -0.00001 -0.00020 -0.00009 -0.00029 -0.01162 D80 3.11023 -0.00001 -0.00025 -0.00037 -0.00062 3.10961 D81 -3.13123 0.00001 0.00025 0.00016 0.00040 -3.13083 D82 0.00246 0.00002 0.00027 0.00045 0.00072 0.00318 D83 0.00823 0.00001 0.00015 0.00013 0.00028 0.00851 D84 -3.14127 0.00001 0.00017 0.00043 0.00060 -3.14067 D85 0.00641 0.00000 0.00010 -0.00006 0.00004 0.00644 D86 3.13809 -0.00000 0.00008 -0.00012 -0.00004 3.13805 D87 -3.11541 0.00001 0.00015 0.00023 0.00037 -3.11503 D88 0.01628 0.00001 0.00013 0.00017 0.00030 0.01658 D89 3.14003 0.00000 0.00011 0.00013 0.00024 3.14027 D90 0.00176 0.00000 0.00006 0.00017 0.00022 0.00198 D91 0.00830 0.00001 0.00012 0.00019 0.00031 0.00861 D92 -3.12997 0.00001 0.00007 0.00022 0.00030 -3.12968 D93 3.14010 -0.00000 -0.00016 -0.00009 -0.00025 3.13985 D94 0.00167 -0.00001 -0.00011 -0.00029 -0.00040 0.00127 D95 -0.00482 -0.00000 -0.00011 -0.00012 -0.00023 -0.00505 D96 3.13994 -0.00001 -0.00006 -0.00032 -0.00038 3.13956 D97 -0.00025 -0.00000 0.00000 -0.00003 -0.00002 -0.00027 D98 -3.13389 -0.00001 -0.00002 -0.00032 -0.00034 -3.13423 D99 3.13816 0.00000 -0.00004 0.00017 0.00013 3.13829 D100 0.00452 -0.00000 -0.00007 -0.00012 -0.00019 0.00433 D101 -3.12623 -0.00002 -0.00064 0.00025 -0.00039 -3.12662 D102 0.01339 -0.00008 -0.00133 -0.00031 -0.00164 0.01176 D103 -0.00126 0.00007 0.00136 -0.00053 0.00084 -0.00042 D104 3.13837 0.00001 0.00067 -0.00108 -0.00041 3.13795 D105 -0.01115 -0.00015 -0.00101 -0.00089 -0.00190 -0.01305 D106 3.12591 0.00004 0.00063 -0.00008 0.00055 3.12645 D107 -3.13568 -0.00024 -0.00307 -0.00009 -0.00316 -3.13884 D108 0.00138 -0.00006 -0.00143 0.00072 -0.00071 0.00066 D109 -3.14107 -0.00003 -0.00048 0.00014 -0.00034 -3.14141 D110 0.00017 -0.00003 -0.00037 0.00007 -0.00030 -0.00012 D111 0.00251 0.00003 0.00022 0.00070 0.00092 0.00343 D112 -3.13943 0.00003 0.00033 0.00063 0.00096 -3.13847 D113 -3.14108 -0.00003 -0.00054 0.00017 -0.00037 -3.14145 D114 -0.00087 0.00002 0.00017 -0.00004 0.00014 -0.00073 D115 0.00086 -0.00003 -0.00064 0.00023 -0.00041 0.00045 D116 3.14107 0.00002 0.00007 0.00003 0.00010 3.14116 D117 -0.00076 0.00004 0.00060 -0.00006 0.00054 -0.00021 D118 3.14120 0.00008 0.00112 -0.00001 0.00111 -3.14088 D119 -3.14095 -0.00000 -0.00012 0.00015 0.00003 -3.14092 D120 0.00101 0.00004 0.00040 0.00020 0.00059 0.00161 D121 3.13676 0.00018 0.00206 0.00037 0.00243 3.13919 D122 -0.00037 -0.00000 0.00045 -0.00043 0.00002 -0.00035 D123 -0.00519 0.00015 0.00156 0.00032 0.00187 -0.00331 D124 3.14087 -0.00004 -0.00005 -0.00048 -0.00053 3.14034 Item Value Threshold Converged? Maximum Force 0.000677 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.050637 0.000006 NO RMS Displacement 0.010116 0.000004 NO Predicted change in Energy=-1.723051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966317 7.965768 6.686298 2 9 0 -2.019072 10.805018 2.788925 3 9 0 2.370525 9.381670 -0.059701 4 8 0 1.083724 8.434105 4.456467 5 7 0 1.116115 11.197089 5.103179 6 7 0 2.095725 10.923428 5.991157 7 7 0 2.731245 12.589868 4.596661 8 7 0 -0.484499 7.383914 6.489931 9 7 0 3.764900 4.218249 11.986488 10 6 0 3.037629 11.783663 5.645807 11 6 0 1.513747 12.187433 4.281250 12 6 0 -0.113147 10.438596 5.104707 13 6 0 -0.057208 9.197432 4.170647 14 6 0 -1.351583 8.338440 4.371766 15 6 0 -1.362074 7.112725 3.448754 16 6 0 -1.470261 7.890245 5.802614 17 6 0 -2.183744 7.270172 8.045271 18 6 0 -0.861307 7.032767 7.768538 19 6 0 2.983455 4.698632 11.271896 20 6 0 0.127314 6.442783 8.682038 21 6 0 -0.106002 6.379021 10.063681 22 6 0 0.824347 5.806346 10.915459 23 6 0 2.019867 5.289061 10.396122 24 6 0 2.268504 5.356152 9.018588 25 6 0 1.328827 5.928155 8.174975 26 6 0 0.057518 9.651395 2.719444 27 6 0 1.175391 9.302958 1.959763 28 6 0 1.283557 9.733133 0.645813 29 6 0 0.310792 10.511172 0.036717 30 6 0 -0.809009 10.866519 0.782130 31 6 0 -0.914662 10.435737 2.094760 32 1 0 3.978924 11.834293 6.176251 33 1 0 0.891298 12.580245 3.489372 34 1 0 0.928491 8.013307 5.323594 35 1 0 -2.214231 8.968737 4.137515 36 1 0 -2.734282 7.056827 8.950141 37 1 0 -1.015188 6.797374 10.483332 38 1 0 0.637189 5.764216 11.983057 39 1 0 3.194188 4.957654 8.617319 40 1 0 1.517097 5.974436 7.108243 41 1 0 1.955597 8.698589 2.405152 42 1 0 0.430420 10.829011 -0.992872 43 1 0 -1.602204 11.472816 0.358610 44 1 0 -0.935863 11.095446 4.816502 45 1 0 -0.270384 10.113822 6.134794 46 1 0 -0.475288 6.500124 3.625967 47 1 0 -2.251135 6.503694 3.632446 48 1 0 -1.368284 7.420773 2.400391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914074 0.000000 3 F 8.717520 5.423020 0.000000 4 O 4.646968 4.246088 4.790564 0.000000 5 N 5.441870 3.916489 5.614679 2.837846 0.000000 6 N 5.903833 5.215349 6.250233 3.094536 1.350197 7 N 7.629619 5.386938 5.666071 4.472622 2.192039 8 N 2.556664 5.268426 7.418886 2.774383 4.361806 9 N 9.351214 12.705708 13.180132 9.036779 10.153828 10 C 7.190710 5.889800 6.226348 4.056084 2.081041 11 C 6.608909 4.076629 5.239296 3.781943 1.347019 12 C 4.093518 3.021532 5.827248 2.422953 1.444437 13 C 4.038367 2.888321 4.880950 1.402172 2.498986 14 C 2.846631 3.005817 5.880502 2.438656 3.846606 15 C 3.712541 3.807893 5.602648 2.956934 5.055746 16 C 1.739190 4.228407 7.165384 2.937811 4.256028 17 C 1.715542 6.336515 9.533643 4.991052 5.913176 18 C 2.544170 6.353491 8.788823 4.088608 5.325028 19 C 8.191561 11.587667 12.276466 8.000801 9.152594 20 C 3.984095 7.639689 9.491420 4.768180 6.032362 21 C 4.701689 8.727620 10.845826 6.089308 7.022388 22 C 6.076022 9.955516 11.645933 6.977892 7.932707 23 C 6.766800 10.227817 11.233728 6.785806 7.983534 24 C 6.297065 9.321059 9.931291 5.629427 7.125656 25 C 4.981595 8.000110 8.990094 4.490787 6.102692 26 C 5.265059 2.376531 3.625796 2.356298 3.031830 27 C 6.425103 3.626057 2.347929 2.645154 3.670465 28 C 7.594239 4.080346 1.342674 4.030941 4.694605 29 C 7.838076 3.617908 2.351078 4.944271 5.175718 30 C 6.922971 2.344197 3.608724 4.795813 4.742030 31 C 5.602879 1.355712 4.067580 3.684797 3.708678 32 H 7.966304 6.964864 6.891256 4.785512 3.123009 33 H 6.811382 3.480274 5.001491 4.261781 2.137296 34 H 4.126591 4.786055 5.738618 0.976257 3.196913 35 H 2.840400 2.286638 6.229536 3.356198 4.121803 36 H 2.450510 7.247140 10.613255 6.055342 6.838599 37 H 4.426005 8.733435 11.370892 6.588431 7.269525 38 H 6.774050 10.816537 12.693245 7.998579 8.779420 39 H 7.122459 9.764217 9.774509 5.818287 7.456415 40 H 4.923864 7.382108 7.982293 3.642761 5.608670 41 H 6.564333 4.514678 2.591190 2.244550 3.771814 42 H 8.871619 4.505838 2.594150 5.988128 6.145526 43 H 7.362053 2.554636 4.508930 5.765449 5.475054 44 H 4.172980 2.317058 6.135680 3.360221 2.074398 45 H 3.490894 3.838033 6.773641 2.733466 2.039627 46 H 4.209389 4.649303 5.475957 2.619261 5.174572 47 H 3.460513 4.389393 6.578331 3.940403 5.960653 48 H 4.606487 3.468083 4.886293 3.356581 5.266675 6 7 8 9 10 6 N 0.000000 7 N 2.263962 0.000000 8 N 4.408457 6.405266 0.000000 9 N 9.148200 11.214365 7.634852 0.000000 10 C 1.321535 1.358140 5.698748 9.897912 0.000000 11 C 2.204584 1.320508 5.651995 11.311335 2.085009 12 C 2.428986 3.602311 3.374586 10.054397 3.468340 13 C 3.305820 4.411981 2.974980 10.024378 4.294497 14 C 4.603100 5.898703 2.479834 10.056757 5.723454 15 C 5.739482 6.933401 3.176859 10.370957 6.782484 16 C 4.685297 6.418211 1.304032 8.895547 5.958554 17 C 5.989952 8.021794 2.306394 7.761043 7.306967 18 C 5.200036 7.338161 1.378450 6.863994 6.502208 19 C 8.211112 10.338954 6.488808 1.162784 9.047292 20 C 5.584950 7.826712 2.462799 5.394439 6.798062 21 C 6.487271 8.747165 3.731589 4.832185 7.655729 22 C 7.214547 9.464652 4.877202 3.509417 8.270198 23 C 7.152312 9.351020 5.091030 2.592498 8.110561 24 C 6.339539 8.490831 4.252641 3.513183 7.299323 25 C 5.505448 7.690873 2.871718 4.835893 6.603308 26 C 4.059122 4.394017 4.433038 11.364061 4.689481 27 C 4.441293 4.491958 5.192339 11.536682 4.817546 28 C 5.536165 5.085856 6.542061 12.852312 5.681670 29 C 6.229871 5.565308 7.214998 13.940185 6.365278 30 C 5.964452 5.482151 6.694239 13.807889 6.268424 31 C 4.947947 4.918579 5.368071 12.585775 5.481554 32 H 2.100088 2.150047 6.310817 9.581691 1.081652 33 H 3.233360 2.147460 6.156138 12.263016 3.145074 34 H 3.205758 4.972249 1.937271 8.175686 4.332190 35 H 5.082571 6.146636 3.322272 10.950960 6.146608 36 H 6.858218 8.912873 3.349797 7.714680 8.159446 37 H 6.847024 9.068718 4.070984 5.635654 8.043013 38 H 8.040378 10.272947 5.835756 3.488926 9.064028 39 H 6.610129 8.638906 4.893390 3.496245 7.446395 40 H 5.106390 7.179564 2.524941 5.651025 6.180442 41 H 4.222438 4.532813 4.936381 10.730751 4.603295 42 H 7.180447 6.295815 8.288432 14.942715 7.195898 43 H 6.760333 6.163413 7.453958 14.718767 7.041245 44 H 3.255754 3.966019 4.096286 10.990983 4.117041 45 H 2.504909 4.184069 2.761225 9.234913 3.737704 46 H 5.636476 6.950473 2.997242 9.648029 6.658538 47 H 6.632704 7.924350 3.472896 10.545424 7.739685 48 H 6.096029 6.953365 4.184110 11.335740 6.998543 11 12 13 14 15 11 C 0.000000 12 C 2.526518 0.000000 13 C 3.379384 1.554376 0.000000 14 C 4.799276 2.545895 1.566436 0.000000 15 C 5.892033 3.919619 2.563164 1.534417 0.000000 16 C 5.448365 2.970342 2.523643 1.504092 2.481310 17 C 7.212402 4.793037 4.821742 3.915141 4.672033 18 C 6.661279 4.388099 4.275181 3.671950 4.349447 19 C 10.349460 8.976099 8.939383 8.924827 9.268927 20 C 7.368184 5.368580 5.289120 4.935494 5.482185 21 C 8.354504 6.408715 6.532509 6.147250 6.772982 22 C 9.230725 7.490092 7.600598 7.346162 7.889153 23 C 9.232300 7.685476 7.638465 7.547069 7.939092 24 C 8.347361 6.842658 6.608094 6.602425 6.876750 25 C 7.373863 5.643574 5.352001 5.240083 5.566087 26 C 3.315317 2.517596 1.524872 2.537634 2.998663 27 C 3.718061 3.583389 2.533465 3.624038 3.667826 28 C 4.392377 4.725483 3.809079 4.771987 4.660728 29 C 4.719428 5.086208 4.353241 5.126100 5.098031 30 C 4.402709 4.399092 3.851377 4.423919 4.637643 31 C 3.707606 3.114837 2.564748 3.126389 3.616060 32 H 3.129351 4.454349 5.221671 6.625063 7.632739 33 H 1.081117 2.864416 3.578718 4.878734 5.913807 34 H 4.341927 2.648575 1.924329 2.492072 3.093988 35 H 4.927320 2.740529 2.169365 1.093760 2.155305 36 H 8.134335 5.752745 5.881537 4.951354 5.670214 37 H 8.597329 6.557575 6.821143 6.311837 7.050181 38 H 10.066972 8.350123 8.561712 8.277294 8.868475 39 H 8.596225 7.301893 6.951273 7.079440 7.219274 40 H 6.825924 5.157575 4.636336 4.615858 4.793453 41 H 3.985851 3.820330 2.723454 3.864546 3.822435 42 H 5.552951 6.134195 5.437073 6.177201 6.062332 43 H 5.060329 5.080584 4.700640 5.098289 5.349491 44 H 2.734870 1.091501 2.188976 2.823419 4.232547 45 H 3.304332 1.091458 2.177863 2.725663 4.172910 46 H 6.060622 4.222485 2.783332 2.168758 1.092279 47 H 6.848370 4.714021 3.515566 2.173034 1.093202 48 H 5.879182 4.242164 2.830061 2.174560 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433733 0.000000 18 C 2.229562 1.371780 0.000000 19 C 7.741771 6.612403 5.701219 0.000000 20 C 3.597009 2.535948 1.469672 4.231662 0.000000 21 C 4.722466 3.030699 2.503108 3.718634 1.402654 22 C 5.979050 4.407876 3.774738 2.452718 2.424681 23 C 6.328306 5.207844 4.271518 1.429717 2.801948 24 C 5.544589 4.943008 3.764224 2.453749 2.424609 25 C 4.160864 3.762444 2.486372 3.720274 1.401994 26 C 3.865450 6.249633 5.761494 10.307056 6.771455 27 C 4.874704 7.242197 6.560776 10.544417 7.380247 28 C 6.129629 8.534655 7.913636 11.880635 8.760378 29 C 6.579284 8.992426 8.558865 12.928959 9.556517 30 C 5.873732 8.220513 7.969335 12.746011 9.102456 31 C 4.531711 6.858568 6.616253 11.503456 7.773135 32 H 6.737116 7.893219 7.001276 8.824637 7.083943 33 H 5.737958 7.642577 7.222009 11.272295 8.075636 34 H 2.449207 4.200689 3.184743 7.112823 3.793096 35 H 2.118772 4.261057 4.331594 9.805566 5.702277 36 H 3.492743 1.080461 2.214678 6.606372 2.938990 37 H 4.828103 2.744668 2.729321 4.584288 2.162338 38 H 6.867257 5.072645 4.649396 2.673235 3.408395 39 H 6.187062 5.881933 4.633958 2.675496 3.408154 40 H 3.781441 4.031523 2.685677 4.594985 2.151203 41 H 4.892103 7.140410 6.282979 9.781375 6.915965 42 H 7.643793 10.059186 9.635473 13.947188 10.627077 43 H 6.518391 8.779816 8.670064 13.638829 9.877850 44 H 3.395779 5.158961 5.022493 9.897090 6.141660 45 H 2.548400 3.923928 3.537119 8.142577 4.485883 46 H 2.767707 4.800213 4.194474 8.583036 5.092178 47 H 2.691081 4.479403 4.395315 9.435061 5.582034 48 H 3.435976 5.705465 5.405977 10.249453 6.530878 21 22 23 24 25 21 C 0.000000 22 C 1.385291 0.000000 23 C 2.412022 1.402342 0.000000 24 C 2.788684 2.426188 1.401400 0.000000 25 C 2.414379 2.789192 2.412357 1.386312 0.000000 26 C 8.041952 9.085543 9.045007 7.938312 6.726186 27 C 8.710044 9.620500 9.380653 8.160832 7.074016 28 C 10.093422 11.004370 10.740598 9.499023 8.436124 29 C 10.853036 11.863648 11.726408 10.539491 9.395301 30 C 10.333395 11.443669 11.469064 10.376631 9.143957 31 C 8.978562 10.112376 10.198644 9.158281 7.894337 32 H 7.845937 8.291417 8.030273 7.278100 6.774982 33 H 9.092377 10.051715 10.106346 9.200894 8.148412 34 H 5.119521 6.012527 5.860304 4.744375 3.555068 35 H 6.802257 8.073054 8.404627 7.547884 6.172478 36 H 2.933811 4.253236 5.274257 5.284396 4.287614 37 H 1.085239 2.133719 3.390305 3.873658 3.402713 38 H 2.148098 1.084698 2.157762 3.408194 3.873852 39 H 3.873436 3.408500 2.157081 1.084762 2.148747 40 H 3.395991 3.873377 3.395977 2.143899 1.084207 41 H 8.263392 9.059256 8.688188 7.416692 6.431097 42 H 11.930529 12.930224 12.764269 11.556819 10.434316 43 H 11.062268 12.224733 12.333283 11.286770 10.021466 44 H 7.103958 8.262578 8.578030 7.801602 6.565749 45 H 5.423275 6.527445 6.832458 6.115361 4.923375 46 H 6.449434 7.436873 7.316247 6.157713 4.927013 47 H 6.780702 7.936445 8.090989 7.124220 5.812224 48 H 7.836110 8.939821 8.941783 7.828756 6.545850 26 27 28 29 30 26 C 0.000000 27 C 1.395767 0.000000 28 C 2.410352 1.386800 0.000000 29 C 2.828495 2.430106 1.386583 0.000000 30 C 2.445523 2.787363 2.383691 1.391355 0.000000 31 C 1.396623 2.381121 2.724934 2.396449 1.385545 32 H 5.664979 5.660939 6.501201 7.273219 7.277186 33 H 3.141042 3.627813 4.042987 4.066802 3.627267 34 H 3.197425 3.611027 4.996549 5.879791 5.637785 35 H 2.763655 4.042752 5.001080 5.056816 4.103028 36 H 7.303938 8.318415 9.605597 10.032651 9.216118 37 H 8.341109 9.150291 10.520441 11.166122 10.522062 38 H 10.062839 10.643251 12.029265 12.859050 12.392973 39 H 8.164242 8.202455 9.486866 10.619899 10.598607 40 H 5.908635 6.140250 7.479662 8.487851 8.328443 41 H 2.146934 1.082753 2.148765 3.405925 3.870035 42 H 3.912432 3.406152 2.148041 1.084153 2.165230 43 H 3.412593 3.871306 3.381805 2.165163 1.084492 44 H 2.733082 3.978865 4.916947 4.974119 4.042852 45 H 3.462076 4.492065 5.717392 6.138582 5.432097 46 H 3.322074 3.654703 4.735736 5.439590 5.221511 47 H 4.008924 4.730204 5.642987 5.962601 5.407243 48 H 2.666530 3.194849 3.931643 4.237548 3.847691 31 32 33 34 35 31 C 0.000000 32 H 6.523933 0.000000 33 H 3.131349 4.160432 0.000000 34 H 4.437425 4.963074 4.921654 0.000000 35 H 2.830868 7.122010 4.807015 3.492324 0.000000 36 H 7.856481 8.694008 8.571638 5.242385 5.204538 37 H 9.144175 8.298352 9.273175 5.646174 6.813363 38 H 11.045803 9.040577 10.893371 7.035036 8.941593 39 H 9.457051 7.339127 9.471169 5.031802 8.087548 40 H 7.138044 6.423950 7.558080 2.772801 5.631507 41 H 3.369334 5.305439 4.168396 3.168889 4.523442 42 H 3.390779 8.062183 4.834226 6.933542 6.064295 43 H 2.135993 8.069982 4.152785 6.559244 4.574398 44 H 2.800632 5.152663 2.702669 3.637655 2.572574 45 H 4.103729 4.584578 3.798817 2.550982 3.013118 46 H 4.245785 7.402521 6.233305 2.672500 3.062621 47 H 4.428499 8.584863 6.842502 3.904988 2.516524 48 H 3.064179 7.894867 5.736876 3.764491 2.475766 36 37 38 39 40 36 H 0.000000 37 H 2.318033 0.000000 38 H 4.715532 2.459052 0.000000 39 H 6.297941 4.958368 4.303136 0.000000 40 H 4.757981 4.298943 4.958048 2.474629 0.000000 41 H 8.217495 8.814600 10.103713 7.356611 5.452738 42 H 11.095414 12.249373 13.930888 11.595992 9.506621 43 H 9.726097 11.167558 13.142708 11.561099 9.247690 44 H 6.052415 7.112853 9.069511 8.317212 6.123221 45 H 4.831375 5.519361 7.344722 6.689713 4.612722 46 H 5.810318 6.885006 8.462868 6.384189 4.046257 47 H 5.368171 6.967672 8.866902 7.542596 5.153722 48 H 6.700570 8.114632 9.929431 8.095265 5.707994 41 42 43 44 45 41 H 0.000000 42 H 4.290855 0.000000 43 H 4.954051 2.524390 0.000000 44 H 4.463190 5.973821 4.523187 0.000000 45 H 4.568162 7.197655 6.081522 1.773229 0.000000 46 H 3.497547 6.394782 6.055842 4.769327 4.403976 47 H 4.901062 6.876967 5.985924 4.920987 4.818520 48 H 3.561042 5.134750 4.543418 4.419027 4.733251 46 47 48 46 H 0.000000 47 H 1.775862 0.000000 48 H 1.773999 1.771559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300385 0.0722933 0.0654726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.4161064062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.003539 0.002012 -0.003582 Rot= 1.000000 -0.000109 0.000094 -0.000048 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3102 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3117 1484. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037291 A.U. after 9 cycles NFock= 9 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 0.000050233 -0.000078624 -0.000018204 2 9 -0.000028094 0.000033498 0.000055822 3 9 -0.000102735 0.000037453 0.000057622 4 8 -0.000125118 0.000046621 -0.000059100 5 7 -0.000163996 -0.000226688 -0.000039843 6 7 -0.000019458 0.000151673 -0.000095792 7 7 -0.000132463 -0.000093958 0.000103792 8 7 -0.000036428 -0.000114204 0.000008533 9 7 -0.000012522 -0.000022760 -0.000074563 10 6 0.000238708 -0.000012555 0.000040095 11 6 0.000007096 0.000121230 -0.000024995 12 6 0.000067827 0.000121447 0.000015933 13 6 0.000149539 -0.000137586 0.000108581 14 6 0.000058995 -0.000001904 0.000035047 15 6 -0.000016950 0.000008882 -0.000005547 16 6 -0.000047518 0.000094122 -0.000013437 17 6 0.000013457 0.000041737 0.000097727 18 6 -0.000035618 0.000003443 -0.000006058 19 6 -0.000017549 0.000059717 0.000126922 20 6 -0.000020714 0.000010146 -0.000003416 21 6 0.000034271 -0.000037010 0.000042321 22 6 -0.000075428 0.000039424 -0.000036426 23 6 0.000083463 -0.000063388 -0.000051065 24 6 -0.000077351 0.000039871 -0.000023852 25 6 0.000061971 -0.000017850 -0.000003171 26 6 0.000041714 0.000013063 -0.000011430 27 6 -0.000006293 0.000002687 0.000015671 28 6 0.000134205 -0.000046978 -0.000118116 29 6 -0.000023270 0.000019291 0.000024525 30 6 0.000009369 -0.000006260 0.000011604 31 6 0.000050481 -0.000010851 -0.000045686 32 1 0.000013422 0.000003333 0.000012151 33 1 -0.000010770 -0.000031665 -0.000027378 34 1 -0.000033823 0.000060335 -0.000105841 35 1 -0.000001649 -0.000013024 -0.000026030 36 1 -0.000002671 0.000000647 0.000008750 37 1 -0.000003904 0.000002543 0.000006734 38 1 0.000001100 -0.000005285 0.000014586 39 1 0.000016915 -0.000007438 -0.000004451 40 1 -0.000002906 0.000000650 -0.000004233 41 1 -0.000010825 0.000005689 0.000023267 42 1 0.000013596 -0.000005504 -0.000001907 43 1 -0.000010475 -0.000000736 0.000010182 44 1 -0.000030626 -0.000003499 -0.000026985 45 1 -0.000033122 0.000008737 0.000015380 46 1 0.000014949 0.000017941 0.000011761 47 1 0.000012613 0.000001717 0.000000841 48 1 0.000008348 -0.000008128 -0.000020322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238708 RMS 0.000060364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221231 RMS 0.000037674 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= -1.63D-05 DEPred=-1.72D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.4578D-01 1.1112D-01 Trust test= 9.45D-01 RLast= 3.70D-02 DXMaxT set to 1.11D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00312 0.00621 0.00771 0.00886 Eigenvalues --- 0.01099 0.01162 0.01302 0.01520 0.01649 Eigenvalues --- 0.01700 0.01753 0.01791 0.01829 0.01992 Eigenvalues --- 0.02043 0.02069 0.02099 0.02131 0.02138 Eigenvalues --- 0.02172 0.02174 0.02174 0.02179 0.02204 Eigenvalues --- 0.02207 0.02210 0.02228 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02280 0.02359 0.02474 Eigenvalues --- 0.02499 0.02542 0.03136 0.04175 0.04485 Eigenvalues --- 0.04946 0.05394 0.05442 0.05569 0.05612 Eigenvalues --- 0.05900 0.06778 0.07406 0.09607 0.12742 Eigenvalues --- 0.15663 0.15892 0.15984 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16034 0.16109 0.16956 Eigenvalues --- 0.18590 0.18740 0.20412 0.21985 0.22046 Eigenvalues --- 0.22370 0.22870 0.23159 0.23527 0.23726 Eigenvalues --- 0.23796 0.23961 0.24572 0.24889 0.24955 Eigenvalues --- 0.24993 0.24999 0.25000 0.25073 0.25175 Eigenvalues --- 0.26046 0.27269 0.27502 0.29034 0.29389 Eigenvalues --- 0.30434 0.31194 0.33283 0.34386 0.34437 Eigenvalues --- 0.34509 0.34576 0.34612 0.34778 0.35327 Eigenvalues --- 0.35414 0.35417 0.35449 0.35485 0.35496 Eigenvalues --- 0.35589 0.35709 0.35813 0.35833 0.35958 Eigenvalues --- 0.37104 0.38762 0.40977 0.41614 0.42337 Eigenvalues --- 0.42923 0.43099 0.44782 0.45363 0.45945 Eigenvalues --- 0.46617 0.46636 0.46872 0.46895 0.47469 Eigenvalues --- 0.47646 0.47998 0.48177 0.49489 0.51899 Eigenvalues --- 0.52205 0.53546 0.54120 0.56503 0.59123 Eigenvalues --- 0.62693 0.64097 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.83922923D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65719 0.06451 3.00000 -0.88016 -0.59841 RFO-DIIS coefs: -0.43401 -0.80912 Iteration 1 RMS(Cart)= 0.00264904 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28659 -0.00000 0.00035 -0.00050 -0.00015 3.28645 R2 3.24190 0.00002 -0.00001 0.00013 0.00012 3.24202 R3 2.56192 0.00006 0.00001 0.00011 0.00012 2.56205 R4 2.53729 -0.00012 -0.00017 -0.00009 -0.00026 2.53703 R5 2.64972 -0.00022 -0.00019 -0.00037 -0.00056 2.64916 R6 1.84486 -0.00011 -0.00024 0.00017 -0.00007 1.84479 R7 2.55150 0.00004 0.00011 -0.00017 -0.00006 2.55144 R8 2.54550 0.00003 0.00008 -0.00002 0.00006 2.54555 R9 2.72959 -0.00010 -0.00003 -0.00041 -0.00044 2.72915 R10 2.49734 0.00002 -0.00004 0.00006 0.00002 2.49736 R11 2.56651 -0.00003 0.00004 -0.00008 -0.00004 2.56647 R12 2.49540 0.00001 -0.00004 -0.00012 -0.00016 2.49524 R13 2.46426 0.00003 -0.00006 0.00012 0.00006 2.46432 R14 2.60489 0.00003 0.00008 -0.00007 0.00002 2.60491 R15 2.19734 -0.00004 0.00002 -0.00007 -0.00005 2.19729 R16 2.04403 0.00002 0.00001 0.00000 0.00001 2.04404 R17 2.04301 0.00001 -0.00002 0.00008 0.00006 2.04307 R18 2.93734 0.00001 0.00020 -0.00037 -0.00017 2.93717 R19 2.06264 0.00003 -0.00005 0.00014 0.00008 2.06272 R20 2.06256 0.00002 -0.00008 0.00017 0.00010 2.06265 R21 2.96014 0.00003 0.00028 -0.00090 -0.00063 2.95951 R22 2.88159 -0.00000 0.00001 -0.00028 -0.00027 2.88132 R23 2.89963 -0.00001 -0.00005 -0.00003 -0.00008 2.89955 R24 2.84232 0.00009 0.00019 -0.00019 -0.00000 2.84232 R25 2.06691 -0.00000 -0.00004 0.00014 0.00010 2.06701 R26 2.06411 0.00000 -0.00002 0.00003 0.00001 2.06412 R27 2.06585 -0.00001 -0.00005 0.00005 0.00000 2.06586 R28 2.06491 0.00002 0.00004 0.00000 0.00004 2.06495 R29 2.59229 -0.00003 -0.00004 0.00001 -0.00003 2.59226 R30 2.04178 0.00001 0.00002 -0.00002 -0.00000 2.04178 R31 2.77728 -0.00001 0.00001 -0.00005 -0.00003 2.77724 R32 2.70177 -0.00000 -0.00010 0.00015 0.00005 2.70182 R33 2.65063 0.00002 0.00009 -0.00014 -0.00005 2.65058 R34 2.64939 0.00002 0.00016 -0.00021 -0.00005 2.64933 R35 2.61782 -0.00006 -0.00006 -0.00001 -0.00007 2.61775 R36 2.05080 0.00001 -0.00000 0.00003 0.00003 2.05083 R37 2.65004 0.00004 0.00013 -0.00014 -0.00002 2.65003 R38 2.04978 0.00001 0.00002 0.00001 0.00003 2.04981 R39 2.64826 0.00001 0.00008 -0.00012 -0.00004 2.64822 R40 2.61975 -0.00004 -0.00008 0.00005 -0.00004 2.61971 R41 2.04990 0.00002 0.00003 -0.00001 0.00003 2.04993 R42 2.04885 0.00000 -0.00000 0.00002 0.00001 2.04887 R43 2.63762 -0.00001 0.00005 -0.00011 -0.00007 2.63755 R44 2.63923 -0.00003 -0.00005 -0.00006 -0.00011 2.63912 R45 2.62067 0.00004 0.00005 0.00001 0.00006 2.62073 R46 2.04611 -0.00000 0.00001 -0.00001 0.00000 2.04611 R47 2.62026 0.00002 0.00010 -0.00007 0.00003 2.62030 R48 2.62928 0.00001 -0.00007 0.00011 0.00004 2.62932 R49 2.04875 0.00000 0.00003 -0.00004 -0.00001 2.04874 R50 2.61830 -0.00003 0.00002 -0.00008 -0.00006 2.61824 R51 2.04939 0.00000 -0.00000 0.00002 0.00001 2.04940 A1 1.56329 0.00008 0.00010 0.00003 0.00013 1.56342 A2 1.86118 -0.00009 -0.00036 -0.00088 -0.00124 1.85994 A3 1.91361 -0.00008 -0.00016 0.00012 -0.00004 1.91357 A4 2.10636 0.00010 -0.00038 0.00061 0.00023 2.10658 A5 2.26261 -0.00002 0.00052 -0.00068 -0.00016 2.26245 A6 1.78576 0.00014 0.00026 -0.00011 0.00015 1.78591 A7 1.78401 0.00013 0.00023 0.00000 0.00023 1.78424 A8 1.96185 0.00004 0.00003 0.00009 0.00012 1.96197 A9 2.01251 -0.00016 -0.00028 0.00004 -0.00024 2.01227 A10 2.12065 0.00008 0.00016 -0.00004 0.00011 2.12076 A11 2.15000 0.00008 0.00012 -0.00000 0.00012 2.15013 A12 1.92888 -0.00003 -0.00004 -0.00005 -0.00010 1.92879 A13 2.14613 -0.00001 -0.00013 0.00008 -0.00006 2.14607 A14 2.20813 0.00004 0.00018 -0.00002 0.00016 2.20829 A15 1.96930 -0.00005 -0.00019 -0.00004 -0.00023 1.96907 A16 1.90200 0.00002 0.00045 -0.00049 -0.00004 1.90195 A17 1.85444 0.00004 -0.00010 0.00038 0.00028 1.85472 A18 1.92728 -0.00001 -0.00007 -0.00022 -0.00030 1.92698 A19 1.91210 0.00002 0.00009 0.00013 0.00022 1.91232 A20 1.89619 -0.00001 -0.00018 0.00027 0.00010 1.89628 A21 1.91929 0.00008 0.00035 0.00025 0.00060 1.91989 A22 1.92588 -0.00002 -0.00014 -0.00046 -0.00060 1.92527 A23 1.87009 -0.00003 -0.00021 0.00033 0.00013 1.87021 A24 1.90814 -0.00001 0.00020 -0.00033 -0.00013 1.90801 A25 1.91440 -0.00007 -0.00021 0.00011 -0.00010 1.91430 A26 1.92582 0.00006 -0.00000 0.00012 0.00012 1.92594 A27 1.94600 -0.00006 -0.00032 -0.00008 -0.00040 1.94560 A28 1.92916 0.00009 0.00022 -0.00112 -0.00090 1.92827 A29 1.88411 -0.00002 0.00013 0.00009 0.00023 1.88433 A30 1.91099 -0.00002 0.00040 -0.00027 0.00013 1.91112 A31 1.90298 0.00003 -0.00015 0.00052 0.00036 1.90334 A32 1.88939 -0.00002 -0.00028 0.00091 0.00063 1.89002 A33 1.92289 -0.00004 -0.00009 -0.00029 -0.00038 1.92252 A34 1.92784 0.00001 -0.00001 0.00022 0.00021 1.92805 A35 1.93047 0.00003 -0.00002 0.00009 0.00006 1.93053 A36 1.89711 0.00001 0.00011 -0.00004 0.00007 1.89717 A37 1.89482 0.00000 0.00005 -0.00012 -0.00008 1.89474 A38 1.88983 -0.00000 -0.00002 0.00015 0.00013 1.88995 A39 1.98156 -0.00009 -0.00016 0.00003 -0.00013 1.98143 A40 2.13920 0.00003 -0.00049 0.00099 0.00048 2.13969 A41 2.16212 0.00006 0.00067 -0.00101 -0.00035 2.16177 A42 1.92850 -0.00006 -0.00012 0.00002 -0.00010 1.92840 A43 2.10720 0.00003 0.00021 -0.00015 0.00006 2.10725 A44 2.24719 0.00003 -0.00009 0.00011 0.00001 2.24721 A45 1.98948 0.00003 0.00016 -0.00016 -0.00000 1.98948 A46 2.08855 -0.00002 -0.00004 0.00004 -0.00000 2.08854 A47 2.20504 -0.00001 -0.00012 0.00013 0.00001 2.20505 A48 2.11602 0.00001 -0.00000 0.00002 0.00001 2.11604 A49 2.09329 -0.00001 -0.00007 0.00010 0.00002 2.09331 A50 2.07387 0.00001 0.00008 -0.00011 -0.00004 2.07383 A51 2.10917 -0.00000 -0.00005 0.00009 0.00003 2.10921 A52 2.09755 0.00000 0.00004 -0.00009 -0.00005 2.09750 A53 2.07629 -0.00000 0.00001 0.00000 0.00001 2.07630 A54 2.09131 0.00000 -0.00004 0.00011 0.00007 2.09137 A55 2.10059 0.00000 -0.00003 0.00011 0.00008 2.10067 A56 2.09124 -0.00001 0.00007 -0.00022 -0.00015 2.09110 A57 2.09446 -0.00002 -0.00007 0.00006 -0.00001 2.09445 A58 2.09707 0.00003 -0.00005 0.00021 0.00016 2.09723 A59 2.09165 -0.00001 0.00011 -0.00027 -0.00016 2.09150 A60 2.09169 0.00001 -0.00007 0.00021 0.00013 2.09183 A61 2.09143 -0.00001 0.00007 -0.00022 -0.00015 2.09128 A62 2.10006 -0.00000 0.00000 0.00001 0.00002 2.10007 A63 2.10862 -0.00001 -0.00002 -0.00002 -0.00004 2.10857 A64 2.08173 0.00000 -0.00001 -0.00002 -0.00003 2.08170 A65 2.09282 0.00001 0.00003 0.00004 0.00007 2.09288 A66 2.09893 0.00003 0.00012 0.00010 0.00022 2.09914 A67 2.14182 -0.00005 -0.00009 -0.00030 -0.00040 2.14142 A68 2.04233 0.00002 -0.00001 0.00019 0.00018 2.04252 A69 2.09522 -0.00000 0.00004 -0.00013 -0.00009 2.09513 A70 2.08583 -0.00002 -0.00006 -0.00008 -0.00014 2.08569 A71 2.10213 0.00003 0.00002 0.00021 0.00023 2.10235 A72 2.07122 0.00003 0.00009 0.00001 0.00010 2.07132 A73 2.07602 0.00000 0.00004 -0.00005 -0.00001 2.07601 A74 2.13594 -0.00003 -0.00012 0.00004 -0.00008 2.13586 A75 2.06303 0.00001 0.00010 -0.00000 0.00010 2.06313 A76 2.09932 -0.00002 -0.00013 -0.00001 -0.00014 2.09918 A77 2.12083 0.00001 0.00003 0.00001 0.00005 2.12087 A78 2.08233 -0.00000 -0.00005 -0.00000 -0.00005 2.08228 A79 2.12024 0.00002 0.00005 0.00006 0.00012 2.12035 A80 2.08062 -0.00001 -0.00001 -0.00006 -0.00007 2.08055 A81 2.08405 -0.00003 -0.00004 -0.00014 -0.00018 2.08387 A82 2.05162 0.00002 -0.00000 0.00024 0.00024 2.05186 A83 2.14751 0.00001 0.00004 -0.00010 -0.00006 2.14745 A84 3.13892 0.00012 0.00034 0.00418 0.00452 3.14343 A85 3.14253 0.00006 0.00066 0.00238 0.00304 3.14557 D1 -0.00061 0.00005 0.00072 0.00110 0.00182 0.00121 D2 3.11564 0.00003 0.00026 0.00170 0.00195 3.11759 D3 0.00786 -0.00004 -0.00055 -0.00116 -0.00172 0.00614 D4 -3.10982 -0.00001 -0.00009 -0.00046 -0.00055 -3.11036 D5 1.23932 0.00004 -0.00320 0.00413 0.00093 1.24025 D6 -0.86701 0.00001 -0.00358 0.00467 0.00109 -0.86592 D7 -2.96417 -0.00002 -0.00337 0.00459 0.00122 -2.96296 D8 0.00330 -0.00002 -0.00007 -0.00061 -0.00068 0.00262 D9 3.11088 -0.00001 -0.00086 0.00086 0.00001 3.11089 D10 -0.00454 0.00000 -0.00009 0.00027 0.00018 -0.00436 D11 -3.13648 -0.00001 0.00012 -0.00047 -0.00035 -3.13683 D12 -3.10815 -0.00001 0.00078 -0.00139 -0.00060 -3.10875 D13 0.04310 -0.00002 0.00100 -0.00213 -0.00113 0.04197 D14 -1.58244 -0.00002 -0.00116 0.00086 -0.00030 -1.58274 D15 2.55333 0.00002 -0.00126 0.00153 0.00027 2.55360 D16 0.51313 0.00000 -0.00123 0.00125 0.00003 0.51316 D17 1.51755 -0.00001 -0.00212 0.00267 0.00055 1.51810 D18 -0.62986 0.00003 -0.00222 0.00334 0.00112 -0.62874 D19 -2.67007 0.00002 -0.00219 0.00307 0.00088 -2.66919 D20 -0.00113 0.00003 0.00022 0.00077 0.00100 -0.00013 D21 3.13342 -0.00000 -0.00008 0.00009 0.00001 3.13342 D22 -0.00147 -0.00003 -0.00028 -0.00062 -0.00090 -0.00237 D23 -3.13589 0.00000 0.00004 0.00008 0.00011 -3.13577 D24 0.00353 0.00002 0.00021 0.00018 0.00040 0.00393 D25 3.13505 0.00003 -0.00001 0.00096 0.00094 3.13599 D26 -0.00688 -0.00004 -0.00067 -0.00071 -0.00138 -0.00827 D27 -3.12275 -0.00002 -0.00016 -0.00136 -0.00153 -3.12428 D28 0.01329 0.00001 0.00023 -0.00022 0.00001 0.01330 D29 3.13947 0.00001 0.00016 0.00016 0.00032 3.13979 D30 0.89935 0.00001 0.00025 0.00049 0.00074 0.90009 D31 3.01634 0.00002 0.00042 -0.00013 0.00029 3.01663 D32 -1.15301 0.00004 0.00041 -0.00012 0.00029 -1.15272 D33 3.03263 -0.00001 0.00064 -0.00034 0.00031 3.03293 D34 -1.13358 0.00000 0.00081 -0.00095 -0.00014 -1.13372 D35 0.98026 0.00002 0.00081 -0.00095 -0.00014 0.98012 D36 -1.16275 -0.00002 0.00044 -0.00005 0.00038 -1.16237 D37 0.95423 -0.00001 0.00060 -0.00067 -0.00007 0.95416 D38 3.06807 0.00001 0.00060 -0.00067 -0.00007 3.06800 D39 -1.04998 0.00004 0.00083 0.00089 0.00172 -1.04826 D40 1.07997 0.00004 0.00126 -0.00029 0.00097 1.08095 D41 -3.13980 0.00005 0.00113 0.00023 0.00136 -3.13843 D42 3.12022 -0.00004 0.00036 0.00108 0.00143 3.12165 D43 -1.03302 -0.00004 0.00079 -0.00010 0.00069 -1.03232 D44 1.03040 -0.00002 0.00066 0.00043 0.00108 1.03148 D45 1.01333 0.00002 0.00049 0.00108 0.00157 1.01490 D46 -3.13991 0.00002 0.00092 -0.00009 0.00083 -3.13908 D47 -1.07649 0.00003 0.00079 0.00043 0.00122 -1.07527 D48 -0.01824 0.00000 -0.00130 0.00094 -0.00036 -0.01860 D49 3.13965 0.00001 -0.00176 0.00164 -0.00012 3.13953 D50 2.06459 0.00004 -0.00112 0.00149 0.00038 2.06498 D51 -1.06070 0.00005 -0.00158 0.00220 0.00062 -1.06008 D52 -2.11545 0.00002 -0.00100 0.00123 0.00023 -2.11522 D53 1.04245 0.00003 -0.00146 0.00193 0.00047 1.04291 D54 1.00410 0.00003 0.00057 -0.00165 -0.00108 1.00302 D55 3.10027 0.00003 0.00065 -0.00175 -0.00110 3.09917 D56 -1.09092 0.00004 0.00060 -0.00137 -0.00077 -1.09169 D57 -1.13631 -0.00003 0.00024 0.00000 0.00024 -1.13606 D58 0.95987 -0.00004 0.00031 -0.00009 0.00022 0.96009 D59 3.05186 -0.00002 0.00026 0.00029 0.00055 3.05241 D60 3.08272 -0.00001 0.00044 -0.00125 -0.00081 3.08191 D61 -1.10429 -0.00001 0.00051 -0.00135 -0.00083 -1.10512 D62 0.98771 0.00000 0.00046 -0.00097 -0.00050 0.98720 D63 2.36584 0.00000 0.00092 -0.00118 -0.00026 2.36558 D64 -0.80374 -0.00002 0.00039 -0.00050 -0.00011 -0.80385 D65 -1.76695 -0.00002 0.00093 -0.00221 -0.00128 -1.76823 D66 1.34666 -0.00004 0.00040 -0.00153 -0.00113 1.34553 D67 0.30565 -0.00001 0.00081 -0.00121 -0.00040 0.30525 D68 -2.86393 -0.00004 0.00027 -0.00052 -0.00025 -2.86418 D69 -0.01347 0.00003 0.00031 0.00104 0.00135 -0.01212 D70 -3.13845 0.00003 0.00039 0.00063 0.00102 -3.13742 D71 3.10176 -0.00000 -0.00020 0.00026 0.00006 3.10182 D72 -0.02321 -0.00000 -0.00012 -0.00015 -0.00027 -0.02348 D73 2.86176 0.00001 -0.00079 0.00106 0.00027 2.86203 D74 -0.28215 0.00001 -0.00083 0.00100 0.00017 -0.28198 D75 -0.29730 0.00001 -0.00087 0.00148 0.00062 -0.29669 D76 2.84197 0.00001 -0.00091 0.00142 0.00051 2.84249 D77 3.12768 -0.00000 -0.00011 -0.00000 -0.00011 3.12757 D78 -0.03427 -0.00000 -0.00009 -0.00013 -0.00022 -0.03449 D79 -0.01162 -0.00000 -0.00006 0.00005 -0.00001 -0.01163 D80 3.10961 -0.00000 -0.00005 -0.00007 -0.00012 3.10949 D81 -3.13083 0.00000 0.00009 0.00004 0.00012 -3.13070 D82 0.00318 0.00000 0.00002 -0.00000 0.00002 0.00320 D83 0.00851 0.00000 0.00004 -0.00002 0.00002 0.00853 D84 -3.14067 -0.00000 -0.00002 -0.00005 -0.00008 -3.14075 D85 0.00644 0.00000 0.00005 -0.00005 -0.00000 0.00644 D86 3.13805 0.00000 0.00005 -0.00007 -0.00002 3.13803 D87 -3.11503 0.00000 0.00002 0.00008 0.00010 -3.11493 D88 0.01658 0.00000 0.00003 0.00005 0.00008 0.01666 D89 3.14027 0.00000 0.00004 0.00000 0.00004 3.14031 D90 0.00198 -0.00000 0.00000 0.00001 0.00001 0.00199 D91 0.00861 0.00000 0.00003 0.00002 0.00005 0.00867 D92 -3.12968 -0.00000 -0.00000 0.00003 0.00003 -3.12965 D93 3.13985 -0.00000 -0.00006 0.00004 -0.00003 3.13983 D94 0.00127 -0.00000 0.00000 -0.00003 -0.00003 0.00124 D95 -0.00505 0.00000 -0.00003 0.00003 -0.00000 -0.00505 D96 3.13956 0.00000 0.00003 -0.00004 -0.00001 3.13955 D97 -0.00027 0.00000 0.00001 -0.00002 -0.00002 -0.00029 D98 -3.13423 0.00000 0.00007 0.00002 0.00008 -3.13415 D99 3.13829 -0.00000 -0.00006 0.00005 -0.00001 3.13828 D100 0.00433 0.00000 0.00001 0.00009 0.00009 0.00442 D101 -3.12662 -0.00000 -0.00012 0.00020 0.00008 -3.12654 D102 0.01176 0.00000 -0.00016 0.00003 -0.00012 0.01163 D103 -0.00042 -0.00001 0.00032 -0.00047 -0.00015 -0.00057 D104 3.13795 -0.00001 0.00028 -0.00063 -0.00035 3.13760 D105 -0.01305 0.00001 0.00005 -0.00036 -0.00032 -0.01337 D106 3.12645 -0.00000 0.00002 -0.00012 -0.00010 3.12636 D107 -3.13884 0.00002 -0.00041 0.00032 -0.00009 -3.13893 D108 0.00066 0.00001 -0.00043 0.00057 0.00013 0.00080 D109 -3.14141 0.00000 -0.00008 0.00012 0.00004 -3.14137 D110 -0.00012 0.00001 -0.00001 0.00014 0.00014 0.00001 D111 0.00343 0.00000 -0.00005 0.00029 0.00025 0.00368 D112 -3.13847 0.00001 0.00003 0.00031 0.00034 -3.13813 D113 -3.14145 0.00000 -0.00013 0.00014 0.00001 -3.14144 D114 -0.00073 0.00000 0.00002 0.00003 0.00006 -0.00068 D115 0.00045 -0.00000 -0.00021 0.00012 -0.00009 0.00036 D116 3.14116 -0.00000 -0.00005 0.00001 -0.00004 3.14113 D117 -0.00021 -0.00000 0.00010 -0.00004 0.00006 -0.00015 D118 -3.14088 -0.00000 0.00018 -0.00007 0.00011 -3.14076 D119 -3.14092 -0.00000 -0.00007 0.00007 0.00001 -3.14091 D120 0.00161 -0.00000 0.00002 0.00004 0.00006 0.00167 D121 3.13919 -0.00002 0.00021 -0.00007 0.00013 3.13932 D122 -0.00035 0.00000 0.00023 -0.00032 -0.00009 -0.00044 D123 -0.00331 -0.00002 0.00012 -0.00005 0.00008 -0.00324 D124 3.14034 0.00000 0.00015 -0.00029 -0.00014 3.14019 Item Value Threshold Converged? Maximum Force 0.000221 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.010749 0.000006 NO RMS Displacement 0.002649 0.000004 NO Predicted change in Energy=-5.967675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967121 7.965388 6.685311 2 9 0 -2.018164 10.805458 2.790556 3 9 0 2.370943 9.382766 -0.059166 4 8 0 1.081744 8.430983 4.455928 5 7 0 1.115184 11.193953 5.104545 6 7 0 2.094535 10.919826 5.992616 7 7 0 2.730154 12.587374 4.599784 8 7 0 -0.485618 7.383085 6.488323 9 7 0 3.767982 4.218699 11.981573 10 6 0 3.036765 11.779984 5.647925 11 6 0 1.512873 12.185146 4.283617 12 6 0 -0.114110 10.435956 5.105285 13 6 0 -0.058024 9.195586 4.170332 14 6 0 -1.352567 8.337144 4.370130 15 6 0 -1.361587 7.111215 3.447454 16 6 0 -1.471492 7.889397 5.801099 17 6 0 -2.183528 7.272896 8.045362 18 6 0 -0.861567 7.033973 7.767750 19 6 0 2.984501 4.702162 11.271344 20 6 0 0.127461 6.444713 8.681248 21 6 0 -0.104854 6.382751 10.063115 22 6 0 0.825774 5.810644 10.914906 23 6 0 2.020665 5.292058 10.395440 24 6 0 2.268242 5.357389 9.017652 25 6 0 1.328322 5.928847 8.173975 26 6 0 0.057649 9.650767 2.719736 27 6 0 1.175495 9.302448 1.960024 28 6 0 1.284215 9.734043 0.646551 29 6 0 0.312061 10.513500 0.038255 30 6 0 -0.807684 10.868759 0.783839 31 6 0 -0.913855 10.436528 2.095917 32 1 0 3.977948 11.830246 6.178617 33 1 0 0.890682 12.578243 3.491638 34 1 0 0.924131 8.009231 5.322121 35 1 0 -2.214989 8.967468 4.134873 36 1 0 -2.733430 7.061290 8.951025 37 1 0 -1.013488 6.802201 10.482904 38 1 0 0.639440 5.769904 11.982718 39 1 0 3.193460 4.957886 8.616267 40 1 0 1.515801 5.973666 7.107034 41 1 0 1.955197 8.697251 2.405176 42 1 0 0.432177 10.832415 -0.990941 43 1 0 -1.600466 11.476031 0.360927 44 1 0 -0.936483 11.093181 4.816793 45 1 0 -0.272105 10.110634 6.135138 46 1 0 -0.474346 6.499560 3.625684 47 1 0 -2.250251 6.501435 3.630592 48 1 0 -1.367032 7.418931 2.398963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912803 0.000000 3 F 8.717331 5.423027 0.000000 4 O 4.645453 4.245118 4.791033 0.000000 5 N 5.439455 3.914505 5.614378 2.838279 0.000000 6 N 5.901601 5.213498 6.250042 3.095400 1.350164 7 N 7.626999 5.384706 5.666071 4.473650 2.191924 8 N 2.556509 5.266386 7.418105 2.772245 4.358914 9 N 9.351454 12.701956 13.175686 9.032970 10.148154 10 C 7.188460 5.887832 6.225822 4.056942 2.081146 11 C 6.606424 4.074431 5.239216 3.782765 1.347049 12 C 4.091438 3.019922 5.827199 2.423149 1.444204 13 C 4.037493 2.887494 4.880939 1.401875 2.498529 14 C 2.846937 3.005104 5.880180 2.437630 3.845845 15 C 3.713633 3.809205 5.602509 2.954433 5.054612 16 C 1.739113 4.226776 7.164995 2.936293 4.253960 17 C 1.715605 6.333982 9.533002 4.988708 5.908012 18 C 2.544123 6.350927 8.787864 4.086106 5.320305 19 C 8.191590 11.584501 12.274566 7.998405 9.146973 20 C 3.984050 7.636757 9.490005 4.765422 6.026913 21 C 4.701794 8.724174 10.843902 6.086362 7.015951 22 C 6.076055 9.951946 11.643791 6.974962 7.926164 23 C 6.766813 10.224675 11.231890 6.783230 7.977833 24 C 6.296864 9.318340 9.929896 5.627085 7.120915 25 C 4.981410 7.997594 8.988950 4.488358 6.098210 26 C 5.264554 2.376410 3.625665 2.356058 3.031026 27 C 6.424744 3.626055 2.347908 2.645332 3.670074 28 C 7.593986 4.080489 1.342538 4.031168 4.693998 29 C 7.837682 3.618058 2.350967 4.944201 5.174487 30 C 6.922435 2.344393 3.608670 4.795512 4.740430 31 C 5.602229 1.355776 4.067517 3.684329 3.707093 32 H 7.964160 6.962938 6.890759 4.786507 3.123125 33 H 6.808863 3.477882 5.001045 4.262174 2.137318 34 H 4.123355 4.783807 5.739174 0.976221 3.197858 35 H 2.841584 2.285637 6.228419 3.355495 4.121596 36 H 2.450605 7.244432 10.612607 6.052893 6.832726 37 H 4.426217 8.729700 11.368770 6.585390 7.262608 38 H 6.774212 10.812747 12.690856 7.995595 8.772451 39 H 7.122248 9.761867 9.773394 5.816370 7.452513 40 H 4.923556 7.380184 7.981707 3.640766 5.605520 41 H 6.563870 4.514494 2.591477 2.244862 3.771703 42 H 8.871297 4.506064 2.593935 5.988088 6.144278 43 H 7.361399 2.554846 4.508916 5.765033 5.473230 44 H 4.171084 2.314834 6.135108 3.360174 2.074197 45 H 3.488249 3.836370 6.773839 2.733840 2.039675 46 H 4.209976 4.649900 5.476009 2.615553 5.172134 47 H 3.462423 4.391372 6.578132 3.937833 5.959734 48 H 4.607784 3.470719 4.885848 3.354379 5.266153 6 7 8 9 10 6 N 0.000000 7 N 2.263782 0.000000 8 N 4.405844 6.402530 0.000000 9 N 9.141834 11.207257 7.634281 0.000000 10 C 1.321545 1.358119 5.696155 9.890541 0.000000 11 C 2.204551 1.320425 5.649291 11.305234 2.085124 12 C 2.428909 3.601939 3.372067 10.050287 3.468268 13 C 3.305638 4.411643 2.973395 10.021138 4.294196 14 C 4.602741 5.897950 2.479631 10.055629 5.722949 15 C 5.738306 6.932426 3.176180 10.368718 6.781223 16 C 4.683667 6.416228 1.304062 8.895188 5.956888 17 C 5.984622 8.016231 2.306385 7.761595 7.301576 18 C 5.195142 7.333262 1.378459 6.864022 6.497329 19 C 8.204655 10.332036 6.488942 1.162757 9.039975 20 C 5.578957 7.820782 2.462788 5.394504 6.791923 21 C 6.480071 8.739714 3.731593 4.833473 7.648124 22 C 7.207110 9.456823 4.877188 3.511218 8.262118 23 C 7.145774 9.344229 5.091110 2.592496 8.103366 24 C 6.334171 8.485494 4.252610 3.511504 7.293519 25 C 5.500480 7.686088 2.871691 4.834703 6.598144 26 C 4.058468 4.393236 4.431678 11.360263 4.688602 27 C 4.440985 4.491775 5.191218 11.532430 4.816962 28 C 5.535622 5.085302 6.541071 12.847990 5.680761 29 C 6.228702 5.563782 7.213818 13.935952 6.363677 30 C 5.962956 5.480089 6.692891 13.803959 6.266535 31 C 4.946540 4.916736 5.366576 12.582019 5.479876 32 H 2.100167 2.150103 6.308453 9.573612 1.081658 33 H 3.233342 2.147494 6.153372 12.257236 3.145229 34 H 3.207955 4.974222 1.933773 8.173366 4.334507 35 H 5.082806 6.146080 3.322608 10.950683 6.146584 36 H 6.851988 8.906271 3.349793 7.715757 8.153018 37 H 6.839396 9.060584 4.070964 5.637637 8.034918 38 H 8.032454 10.264341 5.835793 3.491992 9.055265 39 H 6.605748 8.634574 4.893399 3.493101 7.441548 40 H 5.103074 7.176496 2.524865 5.649191 6.177027 41 H 4.222439 4.533203 4.935251 10.726183 4.603092 42 H 7.179216 6.294187 8.287316 14.938372 7.194185 43 H 6.758574 6.160947 7.452522 14.714908 7.039080 44 H 3.255716 3.965341 4.094156 10.987474 4.116938 45 H 2.505213 4.183911 2.758596 9.231360 3.738011 46 H 5.633851 6.948322 2.995904 9.644716 6.655843 47 H 6.631630 7.923536 3.472443 10.543666 7.738557 48 H 6.095331 6.952939 4.183424 11.332972 6.997712 11 12 13 14 15 11 C 0.000000 12 C 2.526237 0.000000 13 C 3.379057 1.554285 0.000000 14 C 4.798474 2.545436 1.566105 0.000000 15 C 5.891219 3.918993 2.562504 1.534377 0.000000 16 C 5.446342 2.968435 2.522582 1.504091 2.481389 17 C 7.207240 4.788684 4.819789 3.915412 4.673595 18 C 6.656706 4.384165 4.273134 3.671941 4.349821 19 C 10.343552 8.972072 8.937124 8.924685 9.268510 20 C 7.362818 5.364316 5.286783 4.935333 5.482161 21 C 8.347899 6.403798 6.529864 6.147073 6.773257 22 C 9.223903 7.485225 7.597909 7.345915 7.889162 23 C 9.226423 7.681320 7.636127 7.546893 7.938732 24 C 8.342658 6.839156 6.606041 6.602171 6.875949 25 C 7.369547 5.640168 5.350018 5.239875 5.565394 26 C 3.314585 2.517314 1.524729 2.537345 2.998855 27 C 3.717910 3.583377 2.533466 3.623744 3.667524 28 C 4.391861 4.725283 3.809012 4.771686 4.660960 29 C 4.717992 5.085511 4.352920 5.125686 5.098948 30 C 4.400717 4.398098 3.850952 4.423512 4.639050 31 C 3.705766 3.113822 2.564290 3.126009 3.617295 32 H 3.129468 4.454326 5.221467 6.624710 7.631457 33 H 1.081146 2.864063 3.578133 4.877585 5.912957 34 H 4.343199 2.648388 1.923197 2.489412 3.089550 35 H 4.926716 2.740776 2.169284 1.093813 2.155578 36 H 8.128327 5.747950 5.879460 4.951685 5.672191 37 H 8.590096 6.552240 6.818341 6.311658 7.050831 38 H 10.059541 8.344996 8.558921 8.277095 8.868706 39 H 8.592411 7.299059 6.949575 7.079225 7.218165 40 H 6.823062 5.155157 4.634859 4.615648 4.792276 41 H 3.986177 3.820434 2.723448 3.864198 3.821375 42 H 5.551463 6.133480 5.436749 6.176793 6.063354 43 H 5.057986 5.079365 4.700120 5.097821 5.351199 44 H 2.734229 1.091545 2.188715 2.822832 4.232240 45 H 3.304221 1.091510 2.177983 2.725421 4.172185 46 H 6.058697 4.220688 2.781819 2.168452 1.092284 47 H 6.847782 4.713627 3.515057 2.173150 1.093204 48 H 5.878995 4.242221 2.829797 2.174586 1.092726 16 17 18 19 20 16 C 0.000000 17 C 2.433883 0.000000 18 C 2.229681 1.371763 0.000000 19 C 7.741959 6.612425 5.701294 0.000000 20 C 3.597085 2.535924 1.469654 4.231756 0.000000 21 C 4.722548 3.030606 2.503079 3.718644 1.402628 22 C 5.979103 4.407762 3.774685 2.452730 2.424647 23 C 6.328451 5.207862 4.271567 1.429744 2.802015 24 C 5.544627 4.942952 3.764159 2.453870 2.424538 25 C 4.160920 3.762459 2.486350 3.720401 1.401966 26 C 3.864647 6.248155 5.759776 10.304618 6.769290 27 C 4.874127 7.241095 6.559366 10.542098 7.378338 28 C 6.129111 8.533750 7.912410 11.878427 8.758660 29 C 6.578551 8.991287 8.557429 12.926557 9.554602 30 C 5.872830 8.219057 7.967653 12.743444 9.100316 31 C 4.530696 6.856860 6.614363 11.500809 7.770811 32 H 6.735667 7.887837 6.996463 8.816598 7.077668 33 H 5.735743 7.637662 7.217648 11.266790 8.070610 34 H 2.445974 4.197115 3.181344 7.111616 3.790268 35 H 2.119277 4.261982 4.332199 9.805955 5.702709 36 H 3.492891 1.080461 2.214669 6.606369 2.938988 37 H 4.828153 2.744478 2.729260 4.584291 2.162297 38 H 6.867365 5.072564 4.649392 2.673095 3.408400 39 H 6.187140 5.881939 4.633936 2.675536 3.408112 40 H 3.781456 4.031563 2.685643 4.595136 2.151168 41 H 4.891535 7.139295 6.281549 9.779015 6.914016 42 H 7.643108 10.058173 9.634137 13.944819 10.625253 43 H 6.517365 8.778203 8.668269 13.636144 9.875608 44 H 3.394014 5.154936 5.019057 9.893457 6.137935 45 H 2.546371 3.918578 3.532525 8.138653 4.481217 46 H 2.767377 4.801344 4.194311 8.581980 5.091552 47 H 2.691469 4.482164 4.396375 9.435100 5.582639 48 H 3.436099 5.706996 5.406251 10.248698 6.530674 21 22 23 24 25 21 C 0.000000 22 C 1.385252 0.000000 23 C 2.412028 1.402334 0.000000 24 C 2.788538 2.426052 1.401378 0.000000 25 C 2.414305 2.789127 2.412414 1.386292 0.000000 26 C 8.039375 9.082807 9.042577 7.936219 6.724286 27 C 8.707698 9.617948 9.378368 8.158904 7.072322 28 C 10.091201 11.001925 10.738455 9.497302 8.434665 29 C 10.850563 11.860957 11.724080 10.537632 9.393709 30 C 10.330692 11.440771 11.466561 10.374594 9.142175 31 C 8.975736 10.109386 10.196031 9.156081 7.892359 32 H 7.837971 8.282768 8.022497 7.271939 6.769674 33 H 9.086227 10.045373 10.100882 9.196479 8.144340 34 H 5.116763 6.010216 5.858666 4.742979 3.553088 35 H 6.802755 8.073452 8.405004 7.548083 6.172732 36 H 2.933696 4.253102 5.274271 5.284358 4.287664 37 H 1.085255 2.133705 3.390320 3.873525 3.402642 38 H 2.148123 1.084712 2.157677 3.408046 3.873802 39 H 3.873304 3.408353 2.156982 1.084777 2.148750 40 H 3.395922 3.873320 3.396040 2.143928 1.084214 41 H 8.261038 9.056689 8.685847 7.414683 6.429314 42 H 11.928120 12.927579 12.761994 11.555041 10.432820 43 H 11.059422 12.221691 12.330675 11.284661 10.019619 44 H 7.099553 8.258192 8.574325 7.798512 6.562801 45 H 5.417941 6.522380 6.828297 6.111922 4.919915 46 H 6.449083 7.436240 7.315239 6.156270 4.925675 47 H 6.781900 7.937276 8.091136 7.123625 5.811744 48 H 7.836196 8.939590 8.941125 7.827657 6.544925 26 27 28 29 30 26 C 0.000000 27 C 1.395732 0.000000 28 C 2.410289 1.386832 0.000000 29 C 2.828316 2.430094 1.386601 0.000000 30 C 2.445404 2.787425 2.383793 1.391378 0.000000 31 C 1.396564 2.381174 2.725007 2.396407 1.385513 32 H 5.664162 5.660391 6.500309 7.271629 7.275325 33 H 3.140046 3.627367 4.042136 4.064950 3.624770 34 H 3.196536 3.610996 4.996558 5.879221 5.636674 35 H 2.763041 4.041975 5.000046 5.055539 4.101810 36 H 7.302362 8.317247 9.604654 10.031463 9.214568 37 H 8.338372 9.147807 10.518031 11.163400 10.519083 38 H 10.059941 10.640518 12.026587 12.856090 12.389809 39 H 8.162446 8.200791 9.485424 10.618361 10.596910 40 H 5.907256 6.139081 7.478764 8.486856 8.327264 41 H 2.146818 1.082756 2.148934 3.406020 3.870103 42 H 3.912248 3.406099 2.147969 1.084149 2.165276 43 H 3.412464 3.871373 3.381935 2.165258 1.084498 44 H 2.732491 3.978480 4.916266 4.972857 4.041246 45 H 3.461963 4.492247 5.717389 6.138039 5.431206 46 H 3.321727 3.654119 4.735996 5.440570 5.222748 47 H 4.009284 4.729927 5.643288 5.963807 5.409115 48 H 2.667154 3.194488 3.931896 4.238945 3.850041 31 32 33 34 35 31 C 0.000000 32 H 6.522317 0.000000 33 H 3.129110 4.160597 0.000000 34 H 4.436030 4.965837 4.922160 0.000000 35 H 2.829917 7.122138 4.805896 3.490251 0.000000 36 H 7.854654 8.687450 8.565971 5.238826 5.205537 37 H 9.141105 8.289907 9.266408 5.643134 6.813918 38 H 11.042596 9.031111 10.886461 7.032722 8.942083 39 H 9.455185 7.333955 9.467547 5.031099 8.087705 40 H 7.136642 6.420565 7.555283 2.771193 5.631642 41 H 3.369301 5.305284 4.168416 3.169391 4.522756 42 H 3.390755 8.060441 4.832355 6.933047 6.062960 43 H 2.135929 8.067818 4.149945 6.557877 4.573095 44 H 2.799083 5.152617 2.701846 3.637031 2.572596 45 H 4.102847 4.584965 3.798586 2.551053 3.013749 46 H 4.246537 7.399771 6.231505 2.666973 3.062627 47 H 4.430140 8.583654 6.841956 3.900183 2.517313 48 H 3.066448 7.893941 5.736699 3.760683 2.475961 36 37 38 39 40 36 H 0.000000 37 H 2.317753 0.000000 38 H 4.715410 2.459116 0.000000 39 H 6.297968 4.958250 4.302950 0.000000 40 H 4.758067 4.298869 4.958005 2.474698 0.000000 41 H 8.216310 8.812151 10.100984 7.354849 5.451464 42 H 11.094374 12.246701 13.927950 11.594534 9.505729 43 H 9.724368 11.164392 13.139372 11.559351 9.246465 44 H 6.047896 7.107972 9.064839 8.314703 6.121139 45 H 4.825541 5.513479 7.339417 6.687074 4.610390 46 H 5.811907 6.885036 8.462442 6.382435 4.044385 47 H 5.371584 6.969521 8.868115 7.541451 5.152411 48 H 6.702572 8.115137 9.929429 8.093806 5.706614 41 42 43 44 45 41 H 0.000000 42 H 4.290935 0.000000 43 H 4.954121 2.524564 0.000000 44 H 4.462980 5.972520 4.521304 0.000000 45 H 4.568495 7.197081 6.080326 1.773367 0.000000 46 H 3.496022 6.395987 6.057396 4.767984 4.402058 47 H 4.899902 6.878326 5.988283 4.921097 4.817897 48 H 3.559684 5.136193 4.546223 4.419433 4.733195 46 47 48 46 H 0.000000 47 H 1.775912 0.000000 48 H 1.773972 1.771661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300758 0.0723409 0.0655103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.8939988707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.001061 0.000365 -0.000744 Rot= 1.000000 -0.000022 0.000004 -0.000032 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2753 2736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2950 2786. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037210 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058917 0.000069360 0.000045565 2 9 -0.000014804 0.000053500 -0.000016902 3 9 -0.000019591 0.000009108 0.000010212 4 8 0.000017953 0.000096341 -0.000042606 5 7 -0.000054765 -0.000066248 0.000008475 6 7 0.000032599 0.000025056 -0.000113170 7 7 0.000017947 -0.000072945 -0.000001058 8 7 -0.000044180 -0.000066686 0.000060462 9 7 -0.000028358 0.000084318 0.000114991 10 6 0.000087318 0.000076123 0.000101969 11 6 -0.000030805 0.000076739 -0.000010954 12 6 0.000001999 0.000109626 0.000032643 13 6 0.000089911 -0.000063822 -0.000029984 14 6 -0.000060142 -0.000075365 0.000029688 15 6 -0.000030539 -0.000015441 -0.000018771 16 6 -0.000165559 -0.000057391 -0.000008582 17 6 -0.000024805 -0.000063651 0.000000010 18 6 -0.000010790 0.000042686 0.000000009 19 6 0.000060120 -0.000164810 -0.000252663 20 6 -0.000022871 0.000016667 0.000000124 21 6 -0.000017480 -0.000009666 0.000055391 22 6 -0.000054415 0.000038665 -0.000009178 23 6 -0.000026071 0.000069237 0.000126543 24 6 0.000029481 -0.000001740 -0.000031878 25 6 0.000048770 -0.000028350 -0.000009815 26 6 0.000009213 0.000055238 -0.000019517 27 6 -0.000003176 0.000011032 0.000012886 28 6 0.000046559 -0.000014647 -0.000045883 29 6 -0.000028092 0.000014358 0.000028066 30 6 -0.000010989 0.000011273 -0.000000583 31 6 0.000024706 -0.000030904 -0.000064364 32 1 0.000006285 0.000000120 0.000005056 33 1 0.000001182 -0.000012957 0.000004212 34 1 0.000120661 -0.000035854 0.000039127 35 1 0.000012546 -0.000068388 0.000031612 36 1 -0.000009731 -0.000009891 -0.000001719 37 1 0.000001775 -0.000009081 0.000005920 38 1 -0.000012763 0.000004981 0.000004388 39 1 0.000008867 0.000000305 -0.000010799 40 1 0.000010233 -0.000003450 0.000004507 41 1 -0.000006848 -0.000005153 0.000005614 42 1 0.000005128 0.000000050 -0.000005232 43 1 0.000000794 0.000000791 -0.000002821 44 1 -0.000007977 -0.000024627 0.000010203 45 1 -0.000011890 0.000029702 -0.000026699 46 1 -0.000006067 0.000000478 -0.000005327 47 1 0.000010500 0.000011424 -0.000003914 48 1 -0.000000755 -0.000006112 -0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252663 RMS 0.000050278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369322 RMS 0.000053951 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= 8.13D-07 DEPred=-5.97D-07 R=-1.36D+00 Trust test=-1.36D+00 RLast= 9.55D-03 DXMaxT set to 5.56D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00309 0.00522 0.00754 0.00906 Eigenvalues --- 0.01097 0.01161 0.01294 0.01497 0.01599 Eigenvalues --- 0.01704 0.01752 0.01790 0.01910 0.02055 Eigenvalues --- 0.02069 0.02119 0.02131 0.02138 0.02169 Eigenvalues --- 0.02173 0.02174 0.02178 0.02199 0.02204 Eigenvalues --- 0.02210 0.02228 0.02233 0.02243 0.02249 Eigenvalues --- 0.02255 0.02260 0.02328 0.02437 0.02447 Eigenvalues --- 0.02511 0.03015 0.03919 0.04181 0.04608 Eigenvalues --- 0.05046 0.05395 0.05522 0.05576 0.05618 Eigenvalues --- 0.05894 0.06885 0.07869 0.09591 0.12717 Eigenvalues --- 0.15489 0.15808 0.15947 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16041 0.16295 0.17174 Eigenvalues --- 0.18741 0.18803 0.20340 0.21965 0.22020 Eigenvalues --- 0.22189 0.22533 0.22980 0.23446 0.23532 Eigenvalues --- 0.23813 0.23957 0.24522 0.24874 0.24986 Eigenvalues --- 0.24994 0.24999 0.25049 0.25192 0.25259 Eigenvalues --- 0.26766 0.27428 0.28327 0.29049 0.29492 Eigenvalues --- 0.30356 0.30931 0.33325 0.34419 0.34480 Eigenvalues --- 0.34535 0.34582 0.34607 0.34792 0.35322 Eigenvalues --- 0.35359 0.35414 0.35449 0.35486 0.35492 Eigenvalues --- 0.35627 0.35753 0.35819 0.35864 0.35975 Eigenvalues --- 0.36328 0.38458 0.41046 0.41607 0.42339 Eigenvalues --- 0.42901 0.43145 0.44855 0.45401 0.46425 Eigenvalues --- 0.46615 0.46692 0.46870 0.46918 0.47476 Eigenvalues --- 0.47641 0.47999 0.48310 0.49881 0.51985 Eigenvalues --- 0.52410 0.53531 0.54171 0.56316 0.59141 Eigenvalues --- 0.62867 0.64150 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.03186802D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46061 0.49408 -0.12537 3.00000 -0.93657 RFO-DIIS coefs: -0.65080 -0.38903 -0.85292 Iteration 1 RMS(Cart)= 0.00255657 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28645 0.00001 0.00047 -0.00065 -0.00018 3.28627 R2 3.24202 -0.00002 -0.00005 0.00010 0.00005 3.24208 R3 2.56205 0.00002 0.00004 0.00005 0.00009 2.56213 R4 2.53703 -0.00002 -0.00019 0.00006 -0.00013 2.53690 R5 2.64916 0.00008 0.00000 -0.00021 -0.00020 2.64896 R6 1.84479 0.00003 -0.00038 0.00043 0.00006 1.84485 R7 2.55144 0.00003 0.00018 -0.00021 -0.00003 2.55141 R8 2.54555 0.00004 0.00012 -0.00009 0.00003 2.54558 R9 2.72915 0.00007 -0.00001 -0.00020 -0.00021 2.72894 R10 2.49736 0.00002 -0.00003 0.00008 0.00004 2.49740 R11 2.56647 -0.00001 0.00000 -0.00005 -0.00005 2.56643 R12 2.49524 0.00006 -0.00001 -0.00002 -0.00003 2.49521 R13 2.46432 0.00003 -0.00020 0.00025 0.00006 2.46437 R14 2.60491 0.00001 -0.00002 0.00000 -0.00002 2.60489 R15 2.19729 0.00002 0.00001 -0.00004 -0.00003 2.19726 R16 2.04404 0.00001 0.00002 -0.00000 0.00002 2.04406 R17 2.04307 -0.00001 -0.00001 0.00004 0.00003 2.04310 R18 2.93717 0.00011 0.00023 -0.00023 -0.00001 2.93717 R19 2.06272 -0.00001 -0.00005 0.00009 0.00004 2.06276 R20 2.06265 -0.00003 -0.00002 0.00007 0.00006 2.06271 R21 2.95951 0.00037 0.00030 -0.00030 0.00001 2.95951 R22 2.88132 0.00013 0.00034 -0.00030 0.00004 2.88136 R23 2.89955 0.00003 -0.00000 0.00001 0.00000 2.89956 R24 2.84232 0.00013 -0.00008 0.00012 0.00004 2.84236 R25 2.06701 -0.00006 -0.00002 0.00004 0.00002 2.06703 R26 2.06412 -0.00001 -0.00002 0.00003 0.00000 2.06412 R27 2.06586 -0.00001 -0.00002 0.00002 -0.00000 2.06585 R28 2.06495 0.00000 0.00000 0.00001 0.00002 2.06497 R29 2.59226 -0.00001 0.00004 -0.00004 -0.00001 2.59225 R30 2.04178 0.00001 0.00001 -0.00001 0.00000 2.04178 R31 2.77724 -0.00000 -0.00002 -0.00002 -0.00003 2.77721 R32 2.70182 -0.00003 -0.00004 0.00008 0.00003 2.70186 R33 2.65058 0.00004 0.00003 -0.00005 -0.00002 2.65056 R34 2.64933 0.00006 0.00006 -0.00009 -0.00003 2.64930 R35 2.61775 -0.00003 -0.00003 -0.00003 -0.00005 2.61770 R36 2.05083 -0.00000 0.00001 0.00001 0.00002 2.05085 R37 2.65003 0.00007 0.00006 -0.00005 0.00002 2.65004 R38 2.04981 0.00001 0.00002 0.00000 0.00002 2.04983 R39 2.64822 0.00002 0.00004 -0.00007 -0.00003 2.64819 R40 2.61971 -0.00003 -0.00005 0.00003 -0.00003 2.61968 R41 2.04993 0.00001 0.00002 -0.00000 0.00002 2.04995 R42 2.04887 -0.00000 0.00000 0.00001 0.00001 2.04888 R43 2.63755 0.00001 0.00008 -0.00012 -0.00004 2.63751 R44 2.63912 0.00007 0.00003 -0.00002 0.00002 2.63914 R45 2.62073 0.00003 0.00004 0.00001 0.00005 2.62078 R46 2.04611 0.00000 -0.00001 0.00001 -0.00000 2.04611 R47 2.62030 0.00001 0.00006 -0.00006 -0.00001 2.62029 R48 2.62932 -0.00002 -0.00008 0.00010 0.00002 2.62934 R49 2.04874 0.00001 0.00002 -0.00003 -0.00001 2.04874 R50 2.61824 -0.00001 0.00002 -0.00007 -0.00005 2.61819 R51 2.04940 0.00000 -0.00000 0.00001 0.00001 2.04941 A1 1.56342 0.00005 -0.00012 0.00021 0.00009 1.56351 A2 1.85994 0.00022 0.00096 -0.00098 -0.00002 1.85992 A3 1.91357 -0.00007 -0.00031 0.00019 -0.00013 1.91344 A4 2.10658 0.00006 -0.00038 0.00074 0.00036 2.10695 A5 2.26245 0.00001 0.00066 -0.00087 -0.00021 2.26223 A6 1.78591 0.00010 0.00043 -0.00019 0.00025 1.78615 A7 1.78424 0.00005 0.00032 -0.00011 0.00022 1.78446 A8 1.96197 0.00003 -0.00018 0.00024 0.00007 1.96203 A9 2.01227 -0.00008 -0.00043 0.00014 -0.00029 2.01197 A10 2.12076 0.00004 0.00026 -0.00012 0.00014 2.12091 A11 2.15013 0.00004 0.00017 -0.00002 0.00015 2.15028 A12 1.92879 0.00000 -0.00001 -0.00003 -0.00005 1.92874 A13 2.14607 -0.00001 -0.00008 0.00005 -0.00004 2.14603 A14 2.20829 0.00001 0.00010 -0.00001 0.00009 2.20838 A15 1.96907 0.00001 -0.00019 0.00008 -0.00011 1.96896 A16 1.90195 0.00000 0.00049 -0.00061 -0.00012 1.90183 A17 1.85472 0.00000 -0.00016 0.00043 0.00027 1.85499 A18 1.92698 -0.00001 -0.00008 -0.00013 -0.00021 1.92677 A19 1.91232 0.00001 0.00009 0.00008 0.00017 1.91250 A20 1.89628 -0.00001 -0.00015 0.00017 0.00002 1.89630 A21 1.91989 -0.00004 -0.00006 0.00023 0.00017 1.92006 A22 1.92527 0.00011 -0.00021 0.00032 0.00010 1.92538 A23 1.87021 -0.00005 0.00006 -0.00009 -0.00003 1.87018 A24 1.90801 0.00004 0.00015 -0.00012 0.00003 1.90805 A25 1.91430 -0.00002 -0.00005 -0.00018 -0.00023 1.91406 A26 1.92594 -0.00004 0.00012 -0.00016 -0.00005 1.92589 A27 1.94560 -0.00007 -0.00006 -0.00002 -0.00008 1.94552 A28 1.92827 0.00028 0.00009 -0.00001 0.00008 1.92834 A29 1.88433 -0.00006 0.00012 -0.00023 -0.00010 1.88423 A30 1.91112 -0.00011 0.00012 -0.00013 -0.00002 1.91110 A31 1.90334 0.00005 -0.00002 0.00007 0.00005 1.90340 A32 1.89002 -0.00008 -0.00025 0.00033 0.00008 1.89010 A33 1.92252 0.00001 0.00001 -0.00019 -0.00018 1.92233 A34 1.92805 -0.00001 -0.00004 0.00015 0.00011 1.92816 A35 1.93053 0.00001 -0.00001 0.00008 0.00006 1.93060 A36 1.89717 -0.00000 0.00005 -0.00005 0.00001 1.89718 A37 1.89474 -0.00001 0.00001 -0.00008 -0.00007 1.89467 A38 1.88995 -0.00000 -0.00002 0.00008 0.00007 1.89002 A39 1.98143 -0.00007 0.00013 -0.00019 -0.00007 1.98136 A40 2.13969 -0.00005 -0.00058 0.00101 0.00041 2.14010 A41 2.16177 0.00012 0.00052 -0.00083 -0.00033 2.16144 A42 1.92840 -0.00003 -0.00004 -0.00004 -0.00007 1.92833 A43 2.10725 0.00001 0.00017 -0.00018 -0.00001 2.10725 A44 2.24721 0.00002 -0.00013 0.00021 0.00008 2.24729 A45 1.98948 0.00001 0.00022 -0.00023 -0.00001 1.98947 A46 2.08854 -0.00002 -0.00014 0.00010 -0.00004 2.08850 A47 2.20505 0.00000 -0.00008 0.00013 0.00005 2.20510 A48 2.11604 0.00000 0.00007 -0.00006 0.00002 2.11605 A49 2.09331 -0.00002 -0.00012 0.00011 -0.00000 2.09331 A50 2.07383 0.00002 0.00004 -0.00006 -0.00001 2.07382 A51 2.10921 -0.00002 -0.00004 0.00004 -0.00000 2.10920 A52 2.09750 0.00002 -0.00001 0.00001 -0.00000 2.09749 A53 2.07630 0.00000 0.00005 -0.00004 0.00001 2.07631 A54 2.09137 -0.00000 0.00001 0.00005 0.00006 2.09143 A55 2.10067 -0.00001 0.00001 0.00001 0.00002 2.10069 A56 2.09110 0.00001 -0.00002 -0.00006 -0.00008 2.09102 A57 2.09445 0.00005 0.00002 0.00009 0.00011 2.09457 A58 2.09723 -0.00007 -0.00003 0.00001 -0.00002 2.09721 A59 2.09150 0.00002 0.00001 -0.00010 -0.00009 2.09140 A60 2.09183 -0.00002 -0.00001 0.00007 0.00006 2.09189 A61 2.09128 0.00002 -0.00002 -0.00006 -0.00008 2.09120 A62 2.10007 0.00000 0.00003 -0.00002 0.00001 2.10008 A63 2.10857 0.00000 -0.00001 0.00000 -0.00001 2.10856 A64 2.08170 0.00001 -0.00012 0.00013 0.00001 2.08171 A65 2.09288 -0.00001 0.00013 -0.00013 0.00000 2.09289 A66 2.09914 -0.00007 -0.00000 0.00002 0.00001 2.09915 A67 2.14142 0.00012 0.00015 -0.00019 -0.00005 2.14137 A68 2.04252 -0.00005 -0.00012 0.00016 0.00003 2.04255 A69 2.09513 0.00002 0.00012 -0.00014 -0.00002 2.09512 A70 2.08569 -0.00002 -0.00006 -0.00005 -0.00011 2.08558 A71 2.10235 -0.00000 -0.00006 0.00019 0.00013 2.10248 A72 2.07132 0.00001 0.00010 -0.00005 0.00006 2.07137 A73 2.07601 0.00000 0.00002 -0.00004 -0.00002 2.07599 A74 2.13586 -0.00001 -0.00012 0.00008 -0.00004 2.13582 A75 2.06313 0.00001 0.00007 -0.00002 0.00004 2.06317 A76 2.09918 -0.00001 -0.00014 0.00007 -0.00007 2.09911 A77 2.12087 -0.00000 0.00007 -0.00005 0.00003 2.12090 A78 2.08228 0.00000 -0.00000 -0.00002 -0.00002 2.08226 A79 2.12035 -0.00000 0.00005 -0.00000 0.00005 2.12040 A80 2.08055 0.00000 -0.00005 0.00002 -0.00003 2.08052 A81 2.08387 0.00005 0.00012 -0.00014 -0.00003 2.08384 A82 2.05186 -0.00007 -0.00018 0.00021 0.00003 2.05190 A83 2.14745 0.00002 0.00006 -0.00007 -0.00000 2.14745 A84 3.14343 -0.00027 -0.00262 -0.00299 -0.00562 3.13781 A85 3.14557 -0.00014 -0.00154 -0.00087 -0.00240 3.14317 D1 0.00121 -0.00004 -0.00091 0.00057 -0.00034 0.00087 D2 3.11759 -0.00005 -0.00014 0.00025 0.00011 3.11769 D3 0.00614 0.00004 0.00073 -0.00036 0.00037 0.00651 D4 -3.11036 0.00001 0.00044 -0.00025 0.00020 -3.11016 D5 1.24025 0.00003 -0.00478 0.00604 0.00126 1.24151 D6 -0.86592 -0.00006 -0.00479 0.00583 0.00105 -0.86487 D7 -2.96296 -0.00004 -0.00484 0.00590 0.00106 -2.96190 D8 0.00262 0.00002 0.00042 -0.00037 0.00005 0.00267 D9 3.11089 0.00002 -0.00072 0.00141 0.00070 3.11159 D10 -0.00436 0.00000 -0.00013 0.00033 0.00020 -0.00417 D11 -3.13683 -0.00001 -0.00018 -0.00031 -0.00049 -3.13731 D12 -3.10875 -0.00000 0.00114 -0.00170 -0.00055 -3.10930 D13 0.04197 -0.00001 0.00110 -0.00233 -0.00123 0.04074 D14 -1.58274 0.00000 -0.00111 0.00146 0.00036 -1.58238 D15 2.55360 0.00001 -0.00123 0.00201 0.00078 2.55439 D16 0.51316 0.00002 -0.00121 0.00189 0.00068 0.51384 D17 1.51810 0.00000 -0.00251 0.00366 0.00116 1.51926 D18 -0.62874 0.00001 -0.00263 0.00422 0.00159 -0.62716 D19 -2.66919 0.00002 -0.00262 0.00410 0.00148 -2.66771 D20 -0.00013 -0.00003 -0.00059 0.00030 -0.00028 -0.00041 D21 3.13342 0.00000 -0.00009 0.00014 0.00005 3.13347 D22 -0.00237 0.00004 0.00052 -0.00012 0.00040 -0.00197 D23 -3.13577 0.00000 0.00001 0.00005 0.00006 -3.13572 D24 0.00393 -0.00002 -0.00021 -0.00013 -0.00034 0.00359 D25 3.13599 -0.00001 -0.00016 0.00053 0.00037 3.13636 D26 -0.00827 0.00002 0.00082 -0.00062 0.00020 -0.00806 D27 -3.12428 0.00004 0.00008 -0.00032 -0.00026 -3.12453 D28 0.01330 0.00001 -0.00024 0.00033 0.00009 0.01339 D29 3.13979 -0.00000 -0.00039 0.00028 -0.00011 3.13968 D30 0.90009 -0.00007 0.00107 0.00055 0.00162 0.90171 D31 3.01663 0.00007 0.00085 0.00102 0.00187 3.01850 D32 -1.15272 0.00003 0.00106 0.00063 0.00169 -1.15103 D33 3.03293 -0.00006 0.00151 -0.00027 0.00123 3.03417 D34 -1.13372 0.00007 0.00130 0.00019 0.00149 -1.13223 D35 0.98012 0.00003 0.00150 -0.00019 0.00131 0.98143 D36 -1.16237 -0.00008 0.00133 -0.00010 0.00124 -1.16114 D37 0.95416 0.00006 0.00112 0.00037 0.00149 0.95565 D38 3.06800 0.00002 0.00133 -0.00002 0.00131 3.06931 D39 -1.04826 0.00001 -0.00043 0.00104 0.00061 -1.04765 D40 1.08095 0.00002 -0.00027 0.00085 0.00058 1.08153 D41 -3.13843 0.00004 -0.00044 0.00111 0.00066 -3.13777 D42 3.12165 -0.00004 -0.00031 0.00063 0.00032 3.12197 D43 -1.03232 -0.00003 -0.00015 0.00043 0.00029 -1.03204 D44 1.03148 -0.00001 -0.00033 0.00069 0.00037 1.03185 D45 1.01490 -0.00001 -0.00041 0.00103 0.00061 1.01551 D46 -3.13908 0.00000 -0.00025 0.00084 0.00058 -3.13850 D47 -1.07527 0.00002 -0.00043 0.00110 0.00066 -1.07461 D48 -0.01860 0.00007 -0.00148 0.00235 0.00087 -0.01773 D49 3.13953 0.00007 -0.00183 0.00290 0.00106 3.14059 D50 2.06498 -0.00002 -0.00156 0.00248 0.00092 2.06590 D51 -1.06008 -0.00002 -0.00190 0.00302 0.00112 -1.05896 D52 -2.11522 -0.00001 -0.00133 0.00211 0.00078 -2.11443 D53 1.04291 -0.00001 -0.00167 0.00266 0.00098 1.04389 D54 1.00302 0.00011 0.00026 -0.00062 -0.00036 1.00266 D55 3.09917 0.00011 0.00031 -0.00070 -0.00039 3.09878 D56 -1.09169 0.00011 0.00026 -0.00045 -0.00020 -1.09189 D57 -1.13606 -0.00012 0.00011 -0.00050 -0.00039 -1.13645 D58 0.96009 -0.00012 0.00017 -0.00059 -0.00042 0.95967 D59 3.05241 -0.00012 0.00011 -0.00034 -0.00023 3.05219 D60 3.08191 0.00002 0.00037 -0.00087 -0.00050 3.08141 D61 -1.10512 0.00002 0.00042 -0.00096 -0.00054 -1.10566 D62 0.98720 0.00001 0.00036 -0.00070 -0.00034 0.98686 D63 2.36558 -0.00002 0.00004 -0.00219 -0.00215 2.36343 D64 -0.80385 -0.00004 0.00088 -0.00254 -0.00166 -0.80551 D65 -1.76823 -0.00000 0.00009 -0.00232 -0.00222 -1.77045 D66 1.34553 -0.00001 0.00093 -0.00266 -0.00173 1.34380 D67 0.30525 -0.00005 -0.00001 -0.00211 -0.00212 0.30313 D68 -2.86418 -0.00007 0.00082 -0.00245 -0.00163 -2.86581 D69 -0.01212 -0.00004 -0.00045 0.00011 -0.00034 -0.01246 D70 -3.13742 -0.00002 -0.00029 0.00016 -0.00012 -3.13755 D71 3.10182 -0.00001 -0.00013 -0.00003 -0.00016 3.10166 D72 -0.02348 0.00001 0.00003 0.00003 0.00006 -0.02342 D73 2.86203 0.00002 -0.00065 0.00158 0.00093 2.86296 D74 -0.28198 0.00002 -0.00066 0.00153 0.00088 -0.28110 D75 -0.29669 0.00000 -0.00082 0.00152 0.00070 -0.29599 D76 2.84249 0.00000 -0.00083 0.00147 0.00065 2.84313 D77 3.12757 -0.00000 -0.00013 0.00009 -0.00004 3.12753 D78 -0.03449 0.00000 -0.00015 0.00007 -0.00007 -0.03456 D79 -0.01163 0.00000 -0.00012 0.00013 0.00001 -0.01162 D80 3.10949 0.00000 -0.00014 0.00012 -0.00002 3.10947 D81 -3.13070 -0.00000 0.00010 -0.00005 0.00005 -3.13065 D82 0.00320 0.00000 0.00019 -0.00015 0.00005 0.00325 D83 0.00853 -0.00000 0.00009 -0.00010 -0.00000 0.00852 D84 -3.14075 0.00000 0.00018 -0.00019 -0.00001 -3.14076 D85 0.00644 -0.00000 0.00004 -0.00010 -0.00006 0.00638 D86 3.13803 0.00000 0.00004 -0.00002 0.00002 3.13804 D87 -3.11493 -0.00000 0.00006 -0.00009 -0.00003 -3.11496 D88 0.01666 -0.00000 0.00006 -0.00001 0.00005 0.01670 D89 3.14031 0.00001 0.00008 0.00011 0.00020 3.14051 D90 0.00199 0.00000 0.00006 0.00004 0.00010 0.00209 D91 0.00867 0.00000 0.00009 0.00004 0.00012 0.00879 D92 -3.12965 -0.00000 0.00007 -0.00004 0.00002 -3.12963 D93 3.13983 -0.00001 -0.00011 -0.00008 -0.00019 3.13964 D94 0.00124 -0.00001 -0.00009 -0.00006 -0.00015 0.00109 D95 -0.00505 -0.00000 -0.00009 -0.00000 -0.00009 -0.00514 D96 3.13955 -0.00000 -0.00007 0.00002 -0.00005 3.13950 D97 -0.00029 0.00000 0.00001 0.00004 0.00004 -0.00025 D98 -3.13415 0.00000 -0.00008 0.00013 0.00005 -3.13410 D99 3.13828 -0.00000 -0.00001 0.00001 0.00001 3.13829 D100 0.00442 -0.00000 -0.00010 0.00011 0.00001 0.00443 D101 -3.12654 -0.00000 -0.00009 0.00012 0.00003 -3.12652 D102 0.01163 0.00000 -0.00021 0.00019 -0.00002 0.01161 D103 -0.00057 -0.00000 0.00024 -0.00040 -0.00016 -0.00073 D104 3.13760 0.00000 0.00012 -0.00033 -0.00021 3.13739 D105 -0.01337 0.00002 -0.00007 0.00004 -0.00004 -0.01341 D106 3.12636 -0.00000 0.00003 -0.00008 -0.00006 3.12630 D107 -3.13893 0.00002 -0.00042 0.00057 0.00015 -3.13877 D108 0.00080 -0.00000 -0.00032 0.00045 0.00013 0.00093 D109 -3.14137 0.00000 -0.00006 0.00012 0.00006 -3.14131 D110 0.00001 0.00000 -0.00003 0.00015 0.00012 0.00014 D111 0.00368 -0.00000 0.00005 0.00005 0.00011 0.00379 D112 -3.13813 -0.00000 0.00008 0.00008 0.00017 -3.13796 D113 -3.14144 0.00000 -0.00009 0.00011 0.00002 -3.14142 D114 -0.00068 -0.00000 -0.00001 0.00004 0.00003 -0.00065 D115 0.00036 -0.00000 -0.00012 0.00008 -0.00004 0.00032 D116 3.14113 -0.00000 -0.00004 0.00001 -0.00003 3.14109 D117 -0.00015 -0.00000 0.00005 -0.00004 0.00001 -0.00014 D118 -3.14076 -0.00000 0.00014 -0.00012 0.00002 -3.14075 D119 -3.14091 -0.00000 -0.00004 0.00003 0.00000 -3.14091 D120 0.00167 -0.00000 0.00005 -0.00005 0.00001 0.00168 D121 3.13932 -0.00002 0.00027 -0.00035 -0.00008 3.13924 D122 -0.00044 0.00000 0.00017 -0.00023 -0.00006 -0.00050 D123 -0.00324 -0.00002 0.00019 -0.00027 -0.00008 -0.00332 D124 3.14019 0.00001 0.00009 -0.00016 -0.00007 3.14013 Item Value Threshold Converged? Maximum Force 0.000369 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.012454 0.000006 NO RMS Displacement 0.002557 0.000004 NO Predicted change in Energy=-1.576930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966012 7.968306 6.686723 2 9 0 -2.016624 10.806761 2.791783 3 9 0 2.370780 9.381469 -0.059258 4 8 0 1.082647 8.431229 4.456470 5 7 0 1.114490 11.195522 5.102769 6 7 0 2.095805 10.923039 5.989155 7 7 0 2.726217 12.591840 4.595803 8 7 0 -0.485593 7.382257 6.488732 9 7 0 3.763545 4.216436 11.985796 10 6 0 3.036012 11.785019 5.643413 11 6 0 1.509099 12.187696 4.281516 12 6 0 -0.113766 10.436057 5.105451 13 6 0 -0.057241 9.195447 4.170847 14 6 0 -1.351642 8.336770 4.370575 15 6 0 -1.359863 7.110395 3.448483 16 6 0 -1.471101 7.889637 5.801715 17 6 0 -2.182881 7.274913 8.046615 18 6 0 -0.861361 7.034187 7.768483 19 6 0 2.983291 4.697724 11.270583 20 6 0 0.127329 6.443854 8.681627 21 6 0 -0.104743 6.381736 10.063515 22 6 0 0.825536 5.808576 10.914934 23 6 0 2.019843 5.288963 10.395129 24 6 0 2.267152 5.354502 9.017321 25 6 0 1.327601 5.927028 8.173981 26 6 0 0.058380 9.650607 2.720218 27 6 0 1.175853 9.301700 1.960263 28 6 0 1.284523 9.733317 0.646766 29 6 0 0.312711 10.513467 0.038819 30 6 0 -0.806635 10.869396 0.784703 31 6 0 -0.912751 10.437117 2.096743 32 1 0 3.977953 11.836837 6.172630 33 1 0 0.885089 12.579577 3.490341 34 1 0 0.924700 8.008672 5.322244 35 1 0 -2.214070 8.966826 4.134572 36 1 0 -2.732730 7.064323 8.952548 37 1 0 -1.012906 6.801924 10.483612 38 1 0 0.639411 5.767694 11.982787 39 1 0 3.191941 4.954251 8.615663 40 1 0 1.514909 5.971942 7.107010 41 1 0 1.955265 8.696078 2.405338 42 1 0 0.432818 10.832378 -0.990376 43 1 0 -1.599152 11.477216 0.362068 44 1 0 -0.937211 11.092156 4.817379 45 1 0 -0.270394 10.111069 6.135649 46 1 0 -0.472262 6.499425 3.627285 47 1 0 -2.248175 6.500132 3.631713 48 1 0 -1.365144 7.417543 2.399817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912099 0.000000 3 F 8.717031 5.423025 0.000000 4 O 4.645424 4.244975 4.791038 0.000000 5 N 5.438229 3.910967 5.613873 2.839020 0.000000 6 N 5.902460 5.210448 6.247827 3.095921 1.350150 7 N 7.625646 5.379175 5.665899 4.475648 2.191890 8 N 2.556390 5.266755 7.418348 2.773050 4.361439 9 N 9.351130 12.703252 13.179556 9.035621 10.153876 10 C 7.188887 5.883699 6.224150 4.058618 2.081358 11 C 6.604157 4.069030 5.240202 3.784642 1.347064 12 C 4.089685 3.018501 5.827464 2.423204 1.444094 13 C 4.036887 2.887444 4.880950 1.401769 2.498346 14 C 2.847190 3.005934 5.879732 2.437635 3.845826 15 C 3.715093 3.811261 5.601761 2.954064 5.054439 16 C 1.739019 4.226925 7.164957 2.936773 4.254725 17 C 1.715632 6.333629 9.533026 4.988976 5.908474 18 C 2.544079 6.350944 8.788060 4.086603 5.322286 19 C 8.191622 11.584883 12.275094 7.998977 9.151815 20 C 3.984012 7.636868 9.490296 4.765946 6.030013 21 C 4.701785 8.724346 10.844221 6.086811 7.019121 22 C 6.076021 9.952151 11.644150 6.975398 7.929940 23 C 6.766823 10.224971 11.232363 6.783792 7.982241 24 C 6.296798 9.318540 9.930332 5.627669 7.125297 25 C 4.981352 7.997730 8.989305 4.488977 6.102032 26 C 5.264052 2.376437 3.625619 2.355967 3.029634 27 C 6.424361 3.626092 2.347909 2.645271 3.669560 28 C 7.593641 4.080558 1.342468 4.031133 4.692858 29 C 7.837250 3.618098 2.350890 4.944103 5.172198 30 C 6.921927 2.344433 3.608624 4.795407 4.737381 31 C 5.601680 1.355821 4.067470 3.684225 3.704198 32 H 7.965455 6.958888 6.888270 4.788128 3.123348 33 H 6.805266 3.471425 5.003481 4.263945 2.137324 34 H 4.123236 4.783714 5.739014 0.976251 3.200032 35 H 2.841818 2.286357 6.227438 3.355417 4.121141 36 H 2.450627 7.243872 10.612616 6.053119 6.832914 37 H 4.426222 8.729857 11.369059 6.585774 7.265190 38 H 6.774220 10.813014 12.691251 7.996019 8.776198 39 H 7.122199 9.762100 9.773884 5.816991 7.457190 40 H 4.923491 7.380270 7.982028 3.641470 5.609198 41 H 6.563449 4.514446 2.591650 2.244716 3.772301 42 H 8.870896 4.506124 2.593803 5.987982 6.141903 43 H 7.360843 2.554859 4.508884 5.764912 5.469685 44 H 4.167604 2.312924 6.136028 3.360151 2.074033 45 H 3.487330 3.835980 6.773846 2.733537 2.039800 46 H 4.211479 4.651479 5.475369 2.614796 5.171863 47 H 3.464666 4.393876 6.577242 3.937478 5.959716 48 H 4.609087 3.473452 4.884791 3.353963 5.265707 6 7 8 9 10 6 N 0.000000 7 N 2.263570 0.000000 8 N 4.410253 6.406143 0.000000 9 N 9.149841 11.217640 7.635137 0.000000 10 C 1.321567 1.358095 5.700929 9.901443 0.000000 11 C 2.204453 1.320411 5.651800 11.312800 2.085277 12 C 2.429050 3.601756 3.373043 10.052680 3.468459 13 C 3.305513 4.411769 2.973842 10.023093 4.294479 14 C 4.603637 5.897905 2.479460 10.056534 5.723814 15 C 5.738720 6.932434 3.175117 10.368704 6.781855 16 C 4.686094 6.417353 1.304091 8.895886 5.959290 17 C 5.987413 8.017298 2.306363 7.760890 7.304334 18 C 5.199423 7.336493 1.378448 6.864051 6.501988 19 C 8.211922 10.340979 6.488911 1.162740 9.049728 20 C 5.584568 7.825977 2.462735 5.394534 6.798473 21 C 6.485850 8.745033 3.731643 4.831909 7.654875 22 C 7.213502 9.463440 4.877171 3.509067 8.270007 23 C 7.152705 9.352174 5.091074 2.592496 8.112345 24 C 6.340958 8.493505 4.252430 3.513720 7.302462 25 C 5.506699 7.692803 2.871486 4.836309 6.605945 26 C 4.056615 4.391585 4.432044 11.362632 4.686905 27 C 4.439259 4.491627 5.191502 11.535484 4.815876 28 C 5.533058 5.083751 6.541357 12.851270 5.678351 29 C 6.225244 5.559743 7.214093 13.938835 6.359613 30 C 5.959308 5.474700 6.693217 13.806264 6.261899 31 C 4.943521 4.912252 5.366954 12.584037 5.476171 32 H 2.100279 2.150176 6.313988 9.586938 1.081669 33 H 3.233268 2.147544 6.154774 12.263783 3.145395 34 H 3.210886 4.977812 1.934430 8.175758 4.338385 35 H 5.083430 6.144908 3.322733 10.951703 6.146721 36 H 6.854643 8.907007 3.349791 7.714443 8.155595 37 H 6.844546 9.064793 4.071108 5.635227 8.040678 38 H 8.038799 10.270894 5.835845 3.488068 9.063088 39 H 6.612600 8.643434 4.893190 3.496984 7.451038 40 H 5.108855 7.183069 2.524533 5.651612 6.184475 41 H 4.221711 4.535358 4.935384 10.729503 4.603771 42 H 7.175486 6.289736 8.287573 14.941402 7.189667 43 H 6.754548 6.154325 7.452832 14.716946 7.033640 44 H 3.255894 3.964701 4.093987 10.989033 4.116904 45 H 2.505923 4.183901 2.759962 9.232745 3.738547 46 H 5.633982 6.948800 2.994569 9.644626 6.656596 47 H 6.632480 7.923569 3.470936 10.542616 7.739484 48 H 6.095081 6.952334 4.182592 11.333205 6.997567 11 12 13 14 15 11 C 0.000000 12 C 2.526024 0.000000 13 C 3.379234 1.554281 0.000000 14 C 4.798062 2.545463 1.566108 0.000000 15 C 5.890999 3.918970 2.562436 1.534379 0.000000 16 C 5.446642 2.968399 2.522671 1.504114 2.481389 17 C 7.207089 4.787955 4.819583 3.915580 4.674103 18 C 6.658579 4.384445 4.273247 3.671904 4.349335 19 C 10.349878 8.973799 8.937594 8.924371 9.266564 20 C 7.366274 5.365151 5.287009 4.935144 5.481041 21 C 8.351357 6.404685 6.530142 6.147070 6.772364 22 C 9.228363 7.486385 7.598217 7.345781 7.887876 23 C 9.231990 7.682809 7.636529 7.546608 7.936997 24 C 8.348355 6.840592 6.606359 6.601655 6.873889 25 C 7.374293 5.641344 5.350274 5.239380 5.563556 26 C 3.313466 2.517122 1.524750 2.537324 2.999077 27 C 3.718634 3.583586 2.533474 3.623387 3.666944 28 C 4.391562 4.725349 3.809039 4.771422 4.660699 29 C 4.715385 5.085138 4.352895 5.125641 5.099433 30 C 4.396390 4.397353 3.850931 4.423766 4.640245 31 C 3.701772 3.112989 2.564284 3.126403 3.618590 32 H 3.129641 4.454573 5.221768 6.625893 7.632333 33 H 1.081164 2.863733 3.578184 4.876391 5.912149 34 H 4.346134 2.649077 1.923112 2.488987 3.088221 35 H 4.925198 2.740898 2.169215 1.093823 2.155626 36 H 8.127768 5.746975 5.879166 4.951868 5.672884 37 H 8.592616 6.552861 6.818596 6.311871 7.050431 38 H 10.063914 8.346175 8.559277 8.277089 8.867597 39 H 8.598809 7.300649 6.949915 7.078584 7.215790 40 H 6.827814 5.156272 4.635050 4.614933 4.790116 41 H 3.988798 3.820867 2.723338 3.863534 3.820028 42 H 5.548704 6.133101 5.436720 6.176743 6.063855 43 H 5.052532 5.078392 4.700080 5.098214 5.352788 44 H 2.733457 1.091565 2.188574 2.821974 4.231658 45 H 3.304056 1.091539 2.178128 2.726301 4.172750 46 H 6.058897 4.220256 2.781409 2.168324 1.092286 47 H 6.847462 4.713715 3.515051 2.173230 1.093203 48 H 5.878471 4.242385 2.829859 2.174638 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433946 0.000000 18 C 2.229744 1.371759 0.000000 19 C 7.741991 6.612503 5.701325 0.000000 20 C 3.597105 2.535935 1.469636 4.231806 0.000000 21 C 4.722673 3.030562 2.503064 3.718718 1.402616 22 C 5.979161 4.407717 3.774638 2.452832 2.424610 23 C 6.328479 5.207917 4.271581 1.429760 2.802048 24 C 5.544508 4.942979 3.764111 2.453854 2.424505 25 C 4.160795 3.762513 2.486320 3.720408 1.401952 26 C 3.864706 6.248014 5.759910 10.305091 6.769521 27 C 4.874119 7.241039 6.559518 10.542556 7.378579 28 C 6.129120 8.533722 7.912583 11.878909 8.758918 29 C 6.578559 8.991163 8.557543 12.927002 9.554802 30 C 5.872894 8.218864 7.967748 12.743891 9.100501 31 C 4.530808 6.856657 6.614470 11.501266 7.771011 32 H 6.738705 7.891695 7.002224 8.828670 7.085664 33 H 5.734946 7.636199 7.218305 11.272010 8.072839 34 H 2.446206 4.197340 3.181780 7.112166 3.790767 35 H 2.119364 4.262349 4.332462 9.806143 5.702915 36 H 3.492936 1.080461 2.214710 6.606585 2.939101 37 H 4.828378 2.744361 2.729256 4.584383 2.162291 38 H 6.867500 5.072523 4.649373 2.673171 3.408384 39 H 6.186983 5.882006 4.633908 2.675432 3.408096 40 H 3.781218 4.031655 2.685623 4.595119 2.151162 41 H 4.891390 7.139185 6.281607 9.779377 6.914164 42 H 7.643110 10.058064 9.634250 13.945250 10.625446 43 H 6.517428 8.777947 8.668323 13.636568 9.875754 44 H 3.392651 5.152767 5.018155 9.894591 6.137782 45 H 2.547149 3.918313 3.533071 8.139921 4.482036 46 H 2.767402 4.801882 4.193673 8.579450 5.090085 47 H 2.691371 4.482846 4.395605 9.432351 5.581023 48 H 3.436133 5.707483 5.405862 10.246794 6.529677 21 22 23 24 25 21 C 0.000000 22 C 1.385225 0.000000 23 C 2.412050 1.402342 0.000000 24 C 2.788480 2.425980 1.401361 0.000000 25 C 2.414272 2.789073 2.412431 1.386277 0.000000 26 C 8.039660 9.083122 9.042983 7.936542 6.724545 27 C 8.707974 9.618252 9.378771 8.159251 7.072605 28 C 10.091497 11.002252 10.738881 9.497672 8.434966 29 C 10.850806 11.861234 11.724457 10.537944 9.393949 30 C 10.330929 11.441043 11.466931 10.374885 9.142396 31 C 8.975992 10.109675 10.196412 9.156373 7.892586 32 H 7.846369 8.292594 8.033576 7.282841 6.779057 33 H 9.088432 10.048611 10.105286 9.201049 8.147926 34 H 5.117257 6.010694 5.859208 4.743458 3.553587 35 H 6.803257 8.073850 8.405193 7.547945 6.172571 36 H 2.933681 4.253130 5.274456 5.284553 4.287878 37 H 1.085264 2.133693 3.390346 3.873477 3.402619 38 H 2.148120 1.084722 2.157645 3.407969 3.873757 39 H 3.873257 3.408283 2.156930 1.084788 2.148753 40 H 3.395899 3.873269 3.396049 2.143920 1.084218 41 H 8.261203 9.056886 8.686159 7.414966 6.429528 42 H 11.928356 12.927847 12.762360 11.555341 10.433050 43 H 11.059622 12.221930 12.331014 11.284916 10.019803 44 H 7.099507 8.258552 8.575110 7.799239 6.563132 45 H 5.418809 6.523348 6.829426 6.112945 4.920832 46 H 6.447788 7.434473 7.312969 6.153676 4.923372 47 H 6.780589 7.935444 8.088678 7.120775 5.809202 48 H 7.835418 8.938405 8.939464 7.825668 6.543201 26 27 28 29 30 26 C 0.000000 27 C 1.395712 0.000000 28 C 2.410284 1.386858 0.000000 29 C 2.828270 2.430090 1.386597 0.000000 30 C 2.445387 2.787449 2.383830 1.391389 0.000000 31 C 1.396573 2.381190 2.725029 2.396380 1.385487 32 H 5.662314 5.658862 6.497271 7.266976 7.270350 33 H 3.139331 3.629071 4.043100 4.063179 3.620377 34 H 3.196404 3.610805 4.996395 5.879039 5.636537 35 H 2.762605 4.041205 4.999245 5.054890 4.101496 36 H 7.302130 8.317147 9.604575 10.031245 9.214235 37 H 8.338641 9.148062 10.518307 11.163625 10.519302 38 H 10.060308 10.640863 12.026957 12.856417 12.390137 39 H 8.162796 8.201175 9.485833 10.618715 10.597240 40 H 5.907453 6.139320 7.479022 8.487052 8.327436 41 H 2.146730 1.082753 2.149032 3.406068 3.870125 42 H 3.912198 3.406075 2.147922 1.084146 2.165299 43 H 3.412445 3.871402 3.381985 2.165300 1.084504 44 H 2.732645 3.979181 4.916966 4.973109 4.040934 45 H 3.461977 4.492277 5.717368 6.137855 5.430952 46 H 3.321792 3.653491 4.735805 5.441122 5.223861 47 H 4.009553 4.729323 5.642991 5.964385 5.410542 48 H 2.667519 3.193732 3.931505 4.239606 3.851729 31 32 33 34 35 31 C 0.000000 32 H 6.518516 0.000000 33 H 3.124816 4.160786 0.000000 34 H 4.435925 4.969945 4.924490 0.000000 35 H 2.829829 7.122625 4.803310 3.490058 0.000000 36 H 7.854306 8.691265 8.564014 5.239055 5.205902 37 H 9.141348 8.297203 9.267658 5.643605 6.814683 38 H 11.042943 9.040922 10.889616 7.033222 8.942666 39 H 9.455508 7.345489 9.472913 5.031548 8.087391 40 H 7.136813 6.429358 7.558955 2.771643 5.631163 41 H 3.369268 5.305480 4.171819 3.169058 4.521826 42 H 3.390737 8.055158 4.830537 6.932852 6.062293 43 H 2.135895 8.062013 4.144001 6.557741 4.572960 44 H 2.798488 5.152678 2.700782 3.637235 2.571696 45 H 4.102645 4.585640 3.798200 2.551460 3.015207 46 H 4.247589 7.400754 6.231324 2.664998 3.062565 47 H 4.431629 8.584949 6.840831 3.898811 2.517660 48 H 3.068280 7.893856 5.735799 3.759442 2.475951 36 37 38 39 40 36 H 0.000000 37 H 2.317500 0.000000 38 H 4.715392 2.459127 0.000000 39 H 6.298223 4.958212 4.302862 0.000000 40 H 4.758334 4.298856 4.957965 2.474705 0.000000 41 H 8.216196 8.812285 10.101209 7.355186 5.451655 42 H 11.094173 12.246921 13.928268 11.594875 9.505915 43 H 9.723938 11.164573 13.139669 11.559648 9.246602 44 H 6.045408 7.107603 9.065247 8.315692 6.121429 45 H 4.825005 5.514213 7.340413 6.688124 4.611206 46 H 5.812680 6.884259 8.460831 6.379488 4.041729 47 H 5.372559 6.968895 8.866513 7.538195 5.149513 48 H 6.703234 8.114851 9.928422 8.091451 5.704571 41 42 43 44 45 41 H 0.000000 42 H 4.290979 0.000000 43 H 4.954146 2.524644 0.000000 44 H 4.463804 5.972812 4.520645 0.000000 45 H 4.568476 7.196876 6.079983 1.773419 0.000000 46 H 3.494470 6.396596 6.058871 4.767146 4.401887 47 H 4.898477 6.878938 5.990256 4.920479 4.818732 48 H 3.558061 5.136845 4.548420 4.419334 4.733920 46 47 48 46 H 0.000000 47 H 1.775919 0.000000 48 H 1.773938 1.771709 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301421 0.0723041 0.0655034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.8502859513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.002935 0.000365 0.000258 Rot= 1.000000 0.000005 -0.000017 0.000077 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3524 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1157. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037286 A.U. after 8 cycles NFock= 8 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 0.000004830 0.000044873 0.000041774 2 9 -0.000008630 0.000036541 -0.000046263 3 9 0.000024009 -0.000006807 -0.000011626 4 8 0.000041853 0.000036398 0.000043617 5 7 0.000069307 0.000035244 0.000031962 6 7 0.000015713 -0.000027248 -0.000001301 7 7 0.000042463 0.000034772 -0.000028417 8 7 -0.000021037 -0.000054131 0.000038074 9 7 0.000089324 -0.000052549 -0.000043877 10 6 -0.000033240 0.000009446 0.000014409 11 6 0.000011546 0.000041036 -0.000028560 12 6 -0.000036385 0.000054644 0.000042758 13 6 0.000035011 -0.000008877 -0.000060791 14 6 -0.000112517 -0.000075016 0.000019948 15 6 -0.000011214 -0.000014662 -0.000017383 16 6 -0.000083338 -0.000039255 0.000011393 17 6 -0.000027533 -0.000026024 -0.000015502 18 6 -0.000014252 0.000021742 -0.000027468 19 6 -0.000181241 0.000103615 0.000103454 20 6 -0.000021968 0.000008172 -0.000009737 21 6 -0.000016409 0.000008086 0.000053119 22 6 -0.000031695 0.000003579 0.000073947 23 6 0.000088652 -0.000043683 -0.000093091 24 6 0.000022377 -0.000008342 -0.000036742 25 6 0.000055727 -0.000019857 -0.000035032 26 6 -0.000013429 0.000064052 -0.000015012 27 6 -0.000007346 0.000010798 -0.000000647 28 6 0.000006999 -0.000001945 -0.000001487 29 6 -0.000036191 0.000014548 0.000027026 30 6 -0.000012490 0.000017525 -0.000014777 31 6 0.000008238 -0.000053291 -0.000044899 32 1 -0.000007057 -0.000002767 -0.000000436 33 1 0.000013278 0.000003974 0.000024776 34 1 0.000137702 -0.000017581 0.000016077 35 1 0.000011311 -0.000072786 0.000038029 36 1 -0.000008855 -0.000003759 -0.000001079 37 1 0.000010270 -0.000015358 0.000008507 38 1 -0.000016249 0.000004372 -0.000001725 39 1 0.000000011 0.000001403 -0.000017592 40 1 0.000005828 -0.000000734 0.000007917 41 1 -0.000000380 -0.000008599 -0.000006568 42 1 0.000001096 0.000003181 -0.000007427 43 1 0.000007151 0.000000819 -0.000005911 44 1 0.000010230 -0.000031402 0.000031892 45 1 -0.000001712 0.000021016 -0.000044736 46 1 -0.000013719 -0.000012016 -0.000010299 47 1 0.000008854 0.000017998 -0.000002917 48 1 -0.000004894 -0.000001145 0.000002622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181241 RMS 0.000039535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351261 RMS 0.000050733 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= -7.67D-07 DEPred=-1.58D-06 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.04D-02 DXMaxT set to 5.56D-02 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00307 0.00423 0.00743 0.00923 Eigenvalues --- 0.01095 0.01160 0.01275 0.01557 0.01612 Eigenvalues --- 0.01707 0.01790 0.01821 0.02043 0.02062 Eigenvalues --- 0.02073 0.02131 0.02137 0.02157 0.02168 Eigenvalues --- 0.02174 0.02175 0.02188 0.02202 0.02206 Eigenvalues --- 0.02210 0.02228 0.02232 0.02242 0.02255 Eigenvalues --- 0.02260 0.02279 0.02378 0.02420 0.02503 Eigenvalues --- 0.02709 0.03137 0.04186 0.04470 0.05021 Eigenvalues --- 0.05369 0.05477 0.05558 0.05613 0.05885 Eigenvalues --- 0.06869 0.07168 0.07945 0.09566 0.12699 Eigenvalues --- 0.15413 0.15695 0.15907 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16019 0.16040 0.16245 0.17301 Eigenvalues --- 0.18657 0.19047 0.20134 0.21893 0.22022 Eigenvalues --- 0.22264 0.22748 0.22979 0.23420 0.23580 Eigenvalues --- 0.23818 0.23935 0.24538 0.24848 0.24990 Eigenvalues --- 0.24997 0.25005 0.25110 0.25195 0.25611 Eigenvalues --- 0.26613 0.27558 0.28764 0.29059 0.30023 Eigenvalues --- 0.30620 0.31230 0.33334 0.34413 0.34472 Eigenvalues --- 0.34550 0.34580 0.34639 0.34802 0.35329 Eigenvalues --- 0.35363 0.35415 0.35449 0.35487 0.35489 Eigenvalues --- 0.35639 0.35761 0.35821 0.35867 0.35970 Eigenvalues --- 0.36737 0.39027 0.41209 0.41633 0.42339 Eigenvalues --- 0.42911 0.43183 0.45346 0.45425 0.46546 Eigenvalues --- 0.46614 0.46792 0.46857 0.47259 0.47482 Eigenvalues --- 0.47724 0.48012 0.48729 0.49954 0.51984 Eigenvalues --- 0.52379 0.53481 0.54350 0.56200 0.59161 Eigenvalues --- 0.62820 0.63961 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.47441428D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39394 0.28000 0.27294 -0.07775 3.00000 RFO-DIIS coefs: -0.92902 -0.65945 -0.42921 -0.85143 Iteration 1 RMS(Cart)= 0.00121786 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28627 0.00003 0.00041 -0.00050 -0.00008 3.28619 R2 3.24208 -0.00003 -0.00006 0.00004 -0.00001 3.24206 R3 2.56213 -0.00001 -0.00003 0.00005 0.00003 2.56216 R4 2.53690 0.00003 -0.00005 0.00000 -0.00005 2.53685 R5 2.64896 0.00015 0.00011 -0.00010 0.00001 2.64897 R6 1.84485 -0.00000 -0.00027 0.00035 0.00008 1.84492 R7 2.55141 -0.00000 0.00012 -0.00016 -0.00003 2.55138 R8 2.54558 0.00007 0.00007 -0.00003 0.00004 2.54563 R9 2.72894 0.00015 0.00012 -0.00010 0.00001 2.72896 R10 2.49740 0.00000 -0.00005 0.00007 0.00002 2.49742 R11 2.56643 0.00002 0.00003 -0.00003 0.00000 2.56643 R12 2.49521 0.00002 -0.00000 -0.00000 -0.00000 2.49521 R13 2.46437 0.00002 -0.00015 0.00020 0.00005 2.46442 R14 2.60489 0.00000 0.00001 -0.00002 -0.00002 2.60487 R15 2.19726 0.00005 0.00002 -0.00002 0.00001 2.19727 R16 2.04406 -0.00001 -0.00000 0.00000 0.00000 2.04406 R17 2.04310 -0.00002 -0.00003 0.00002 -0.00001 2.04309 R18 2.93717 0.00013 0.00016 -0.00005 0.00011 2.93728 R19 2.06276 -0.00004 -0.00006 0.00002 -0.00004 2.06272 R20 2.06271 -0.00005 -0.00005 0.00004 -0.00001 2.06270 R21 2.95951 0.00035 0.00023 0.00003 0.00026 2.95977 R22 2.88136 0.00014 0.00017 0.00001 0.00018 2.88154 R23 2.89956 0.00002 -0.00001 0.00002 0.00002 2.89957 R24 2.84236 0.00009 -0.00004 0.00006 0.00002 2.84238 R25 2.06703 -0.00006 -0.00002 -0.00003 -0.00005 2.06697 R26 2.06412 -0.00001 -0.00002 0.00002 0.00000 2.06412 R27 2.06585 -0.00002 -0.00001 -0.00001 -0.00003 2.06583 R28 2.06497 -0.00000 -0.00000 0.00001 0.00001 2.06498 R29 2.59225 0.00001 0.00002 -0.00001 0.00001 2.59226 R30 2.04178 0.00000 0.00001 -0.00000 0.00001 2.04178 R31 2.77721 0.00001 0.00001 -0.00002 -0.00001 2.77720 R32 2.70186 -0.00005 -0.00005 0.00001 -0.00004 2.70181 R33 2.65056 0.00006 0.00003 0.00002 0.00005 2.65061 R34 2.64930 0.00007 0.00006 -0.00001 0.00005 2.64936 R35 2.61770 -0.00002 0.00001 -0.00005 -0.00004 2.61765 R36 2.05085 -0.00001 -0.00000 -0.00000 -0.00001 2.05084 R37 2.65004 0.00005 0.00004 0.00002 0.00006 2.65010 R38 2.04983 0.00000 -0.00000 0.00001 0.00001 2.04984 R39 2.64819 0.00005 0.00005 -0.00002 0.00003 2.64822 R40 2.61968 -0.00002 -0.00002 -0.00001 -0.00003 2.61966 R41 2.04995 0.00001 0.00000 0.00001 0.00002 2.04997 R42 2.04888 -0.00001 -0.00000 0.00000 -0.00000 2.04887 R43 2.63751 0.00002 0.00007 -0.00007 0.00000 2.63752 R44 2.63914 0.00007 0.00001 0.00006 0.00006 2.63920 R45 2.62078 0.00001 -0.00000 0.00003 0.00003 2.62081 R46 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R47 2.62029 0.00001 0.00004 -0.00004 0.00001 2.62030 R48 2.62934 -0.00003 -0.00007 0.00005 -0.00002 2.62932 R49 2.04874 0.00001 0.00002 -0.00001 0.00001 2.04875 R50 2.61819 0.00001 0.00004 -0.00005 -0.00001 2.61818 R51 2.04941 -0.00000 -0.00001 0.00001 0.00000 2.04942 A1 1.56351 0.00002 -0.00012 0.00013 0.00002 1.56353 A2 1.85992 0.00024 0.00056 -0.00021 0.00035 1.86027 A3 1.91344 -0.00002 -0.00011 0.00006 -0.00005 1.91339 A4 2.10695 -0.00003 -0.00049 0.00062 0.00013 2.10707 A5 2.26223 0.00005 0.00057 -0.00063 -0.00006 2.26217 A6 1.78615 0.00000 0.00010 -0.00001 0.00009 1.78624 A7 1.78446 -0.00003 0.00005 -0.00000 0.00005 1.78451 A8 1.96203 -0.00000 -0.00013 0.00009 -0.00004 1.96200 A9 2.01197 0.00003 -0.00007 -0.00002 -0.00009 2.01189 A10 2.12091 -0.00002 0.00006 -0.00003 0.00003 2.12094 A11 2.15028 -0.00001 0.00000 0.00005 0.00006 2.15034 A12 1.92874 0.00001 0.00003 -0.00002 -0.00000 1.92874 A13 2.14603 -0.00000 -0.00003 -0.00003 -0.00006 2.14598 A14 2.20838 -0.00001 0.00001 0.00005 0.00006 2.20844 A15 1.96896 0.00006 -0.00005 0.00008 0.00003 1.96899 A16 1.90183 -0.00001 0.00040 -0.00033 0.00007 1.90191 A17 1.85499 -0.00002 -0.00029 0.00036 0.00007 1.85506 A18 1.92677 -0.00000 0.00008 -0.00013 -0.00005 1.92673 A19 1.91250 -0.00002 -0.00005 0.00002 -0.00003 1.91246 A20 1.89630 -0.00000 -0.00011 0.00001 -0.00010 1.89620 A21 1.92006 -0.00008 -0.00012 0.00000 -0.00012 1.91994 A22 1.92538 0.00012 -0.00014 0.00027 0.00013 1.92550 A23 1.87018 -0.00003 0.00000 0.00001 0.00002 1.87020 A24 1.90805 0.00004 0.00012 -0.00004 0.00007 1.90812 A25 1.91406 0.00003 0.00010 -0.00016 -0.00006 1.91400 A26 1.92589 -0.00008 0.00004 -0.00008 -0.00004 1.92585 A27 1.94552 -0.00005 -0.00001 -0.00001 -0.00002 1.94550 A28 1.92834 0.00023 0.00011 -0.00006 0.00005 1.92839 A29 1.88423 -0.00005 0.00011 -0.00007 0.00004 1.88427 A30 1.91110 -0.00009 0.00012 -0.00000 0.00010 1.91120 A31 1.90340 0.00003 -0.00008 0.00004 -0.00004 1.90335 A32 1.89010 -0.00007 -0.00024 0.00010 -0.00014 1.88996 A33 1.92233 0.00003 0.00011 -0.00011 -0.00000 1.92233 A34 1.92816 -0.00002 -0.00008 0.00009 0.00000 1.92816 A35 1.93060 -0.00000 -0.00005 0.00005 -0.00000 1.93059 A36 1.89718 -0.00001 0.00004 -0.00003 0.00001 1.89719 A37 1.89467 -0.00001 0.00005 -0.00005 -0.00001 1.89466 A38 1.89002 0.00000 -0.00005 0.00005 0.00000 1.89002 A39 1.98136 -0.00002 0.00010 -0.00007 0.00002 1.98138 A40 2.14010 -0.00009 -0.00064 0.00089 0.00023 2.14033 A41 2.16144 0.00011 0.00059 -0.00081 -0.00023 2.16121 A42 1.92833 -0.00001 0.00002 -0.00004 -0.00003 1.92830 A43 2.10725 -0.00000 0.00012 -0.00015 -0.00003 2.10722 A44 2.24729 0.00001 -0.00014 0.00021 0.00007 2.24736 A45 1.98947 0.00002 0.00014 -0.00012 0.00002 1.98949 A46 2.08850 -0.00001 -0.00005 0.00001 -0.00004 2.08846 A47 2.20510 -0.00001 -0.00009 0.00010 0.00002 2.20512 A48 2.11605 0.00000 0.00003 -0.00004 -0.00001 2.11605 A49 2.09331 -0.00001 -0.00007 0.00005 -0.00002 2.09329 A50 2.07382 0.00001 0.00004 -0.00001 0.00003 2.07385 A51 2.10920 -0.00000 -0.00002 0.00001 -0.00001 2.10919 A52 2.09749 0.00002 -0.00000 0.00005 0.00004 2.09754 A53 2.07631 -0.00001 0.00003 -0.00006 -0.00004 2.07627 A54 2.09143 -0.00002 -0.00003 0.00000 -0.00003 2.09140 A55 2.10069 -0.00000 -0.00001 -0.00001 -0.00001 2.10068 A56 2.09102 0.00003 0.00004 0.00000 0.00004 2.09106 A57 2.09457 -0.00006 -0.00006 -0.00001 -0.00007 2.09450 A58 2.09721 0.00002 -0.00001 0.00004 0.00003 2.09724 A59 2.09140 0.00004 0.00007 -0.00002 0.00004 2.09145 A60 2.09189 -0.00002 -0.00005 0.00003 -0.00002 2.09188 A61 2.09120 0.00003 0.00004 0.00000 0.00004 2.09124 A62 2.10008 -0.00001 0.00001 -0.00003 -0.00002 2.10006 A63 2.10856 -0.00001 -0.00000 -0.00002 -0.00002 2.10854 A64 2.08171 0.00001 -0.00008 0.00012 0.00004 2.08175 A65 2.09289 -0.00000 0.00008 -0.00010 -0.00002 2.09287 A66 2.09915 -0.00008 -0.00001 -0.00005 -0.00006 2.09909 A67 2.14137 0.00014 0.00012 0.00001 0.00012 2.14149 A68 2.04255 -0.00006 -0.00009 0.00004 -0.00006 2.04249 A69 2.09512 0.00003 0.00009 -0.00005 0.00003 2.09515 A70 2.08558 -0.00001 0.00003 -0.00009 -0.00006 2.08552 A71 2.10248 -0.00002 -0.00011 0.00014 0.00003 2.10251 A72 2.07137 -0.00000 0.00003 -0.00001 0.00003 2.07140 A73 2.07599 0.00001 0.00002 -0.00002 0.00000 2.07599 A74 2.13582 -0.00000 -0.00006 0.00003 -0.00003 2.13579 A75 2.06317 0.00001 0.00002 0.00001 0.00003 2.06320 A76 2.09911 -0.00000 -0.00005 0.00002 -0.00003 2.09908 A77 2.12090 -0.00000 0.00003 -0.00003 0.00000 2.12090 A78 2.08226 0.00000 0.00001 -0.00003 -0.00002 2.08224 A79 2.12040 -0.00001 0.00001 -0.00001 -0.00001 2.12039 A80 2.08052 0.00001 -0.00001 0.00004 0.00003 2.08055 A81 2.08384 0.00006 0.00009 -0.00005 0.00004 2.08388 A82 2.05190 -0.00009 -0.00012 0.00005 -0.00008 2.05181 A83 2.14745 0.00002 0.00004 0.00000 0.00004 2.14749 A84 3.13781 0.00021 0.00181 0.00158 0.00339 3.14120 A85 3.14317 0.00002 0.00065 -0.00144 -0.00079 3.14238 D1 0.00087 -0.00002 -0.00022 -0.00098 -0.00120 -0.00033 D2 3.11769 -0.00004 -0.00020 -0.00019 -0.00040 3.11729 D3 0.00651 0.00002 0.00013 0.00102 0.00114 0.00765 D4 -3.11016 0.00001 0.00012 0.00036 0.00048 -3.10968 D5 1.24151 0.00000 -0.00395 0.00461 0.00065 1.24217 D6 -0.86487 -0.00007 -0.00393 0.00449 0.00056 -0.86431 D7 -2.96190 -0.00002 -0.00390 0.00442 0.00053 -2.96137 D8 0.00267 0.00001 0.00021 0.00001 0.00022 0.00289 D9 3.11159 0.00001 -0.00093 0.00153 0.00062 3.11221 D10 -0.00417 -0.00000 -0.00021 0.00029 0.00008 -0.00409 D11 -3.13731 0.00001 0.00021 -0.00038 -0.00017 -3.13748 D12 -3.10930 -0.00000 0.00106 -0.00144 -0.00038 -3.10967 D13 0.04074 0.00000 0.00147 -0.00211 -0.00063 0.04012 D14 -1.58238 0.00002 -0.00095 0.00157 0.00062 -1.58176 D15 2.55439 -0.00001 -0.00131 0.00192 0.00061 2.55499 D16 0.51384 0.00001 -0.00124 0.00188 0.00065 0.51449 D17 1.51926 0.00002 -0.00234 0.00346 0.00112 1.52038 D18 -0.62716 -0.00000 -0.00270 0.00381 0.00110 -0.62605 D19 -2.66771 0.00002 -0.00263 0.00377 0.00114 -2.66656 D20 -0.00041 -0.00001 -0.00015 -0.00031 -0.00045 -0.00087 D21 3.13347 0.00000 -0.00009 0.00014 0.00005 3.13352 D22 -0.00197 0.00001 0.00003 0.00047 0.00050 -0.00147 D23 -3.13572 -0.00000 -0.00003 0.00002 -0.00001 -3.13573 D24 0.00359 -0.00000 0.00011 -0.00044 -0.00033 0.00326 D25 3.13636 -0.00001 -0.00033 0.00026 -0.00007 3.13630 D26 -0.00806 0.00002 0.00025 0.00066 0.00091 -0.00715 D27 -3.12453 0.00004 0.00028 -0.00018 0.00009 -3.12445 D28 0.01339 0.00000 -0.00015 0.00015 0.00000 0.01339 D29 3.13968 -0.00000 -0.00013 -0.00014 -0.00027 3.13941 D30 0.90171 -0.00007 -0.00051 0.00071 0.00020 0.90191 D31 3.01850 0.00005 -0.00069 0.00101 0.00032 3.01882 D32 -1.15103 -0.00001 -0.00050 0.00078 0.00028 -1.15075 D33 3.03417 -0.00005 0.00004 0.00024 0.00028 3.03445 D34 -1.13223 0.00008 -0.00015 0.00055 0.00040 -1.13182 D35 0.98143 0.00002 0.00004 0.00032 0.00036 0.98179 D36 -1.16114 -0.00007 -0.00008 0.00019 0.00011 -1.16103 D37 0.95565 0.00005 -0.00026 0.00050 0.00023 0.95589 D38 3.06931 -0.00000 -0.00007 0.00027 0.00019 3.06950 D39 -1.04765 -0.00001 -0.00083 0.00076 -0.00008 -1.04773 D40 1.08153 0.00000 -0.00063 0.00070 0.00007 1.08160 D41 -3.13777 0.00001 -0.00079 0.00075 -0.00004 -3.13781 D42 3.12197 -0.00001 -0.00066 0.00061 -0.00005 3.12192 D43 -1.03204 0.00000 -0.00046 0.00056 0.00010 -1.03194 D44 1.03185 0.00002 -0.00062 0.00060 -0.00002 1.03183 D45 1.01551 -0.00003 -0.00088 0.00089 0.00000 1.01551 D46 -3.13850 -0.00001 -0.00068 0.00083 0.00015 -3.13834 D47 -1.07461 -0.00000 -0.00084 0.00088 0.00004 -1.07457 D48 -0.01773 0.00006 -0.00178 0.00160 -0.00018 -0.01791 D49 3.14059 0.00005 -0.00219 0.00181 -0.00038 3.14021 D50 2.06590 -0.00004 -0.00186 0.00152 -0.00034 2.06555 D51 -1.05896 -0.00005 -0.00227 0.00173 -0.00055 -1.05951 D52 -2.11443 -0.00002 -0.00163 0.00131 -0.00032 -2.11475 D53 1.04389 -0.00003 -0.00204 0.00152 -0.00052 1.04337 D54 1.00266 0.00009 0.00048 -0.00045 0.00004 1.00270 D55 3.09878 0.00010 0.00055 -0.00050 0.00005 3.09882 D56 -1.09189 0.00008 0.00039 -0.00034 0.00005 -1.09184 D57 -1.13645 -0.00010 0.00028 -0.00036 -0.00008 -1.13653 D58 0.95967 -0.00010 0.00034 -0.00041 -0.00007 0.95960 D59 3.05219 -0.00011 0.00019 -0.00026 -0.00007 3.05212 D60 3.08141 0.00002 0.00056 -0.00051 0.00005 3.08146 D61 -1.10566 0.00002 0.00063 -0.00056 0.00006 -1.10560 D62 0.98686 0.00001 0.00047 -0.00041 0.00006 0.98692 D63 2.36343 -0.00002 0.00131 -0.00295 -0.00164 2.36179 D64 -0.80551 -0.00004 0.00130 -0.00205 -0.00075 -0.80626 D65 -1.77045 0.00001 0.00144 -0.00300 -0.00156 -1.77201 D66 1.34380 -0.00001 0.00144 -0.00211 -0.00067 1.34313 D67 0.30313 -0.00004 0.00126 -0.00289 -0.00163 0.30150 D68 -2.86581 -0.00007 0.00125 -0.00200 -0.00074 -2.86655 D69 -0.01246 -0.00002 -0.00002 -0.00089 -0.00090 -0.01337 D70 -3.13755 -0.00001 -0.00004 -0.00057 -0.00061 -3.13815 D71 3.10166 -0.00000 -0.00001 -0.00017 -0.00018 3.10149 D72 -0.02342 0.00000 -0.00003 0.00015 0.00012 -0.02330 D73 2.86296 0.00001 -0.00102 0.00174 0.00072 2.86369 D74 -0.28110 0.00001 -0.00099 0.00172 0.00072 -0.28038 D75 -0.29599 0.00001 -0.00099 0.00140 0.00041 -0.29558 D76 2.84313 0.00001 -0.00097 0.00138 0.00041 2.84354 D77 3.12753 0.00000 -0.00006 0.00006 -0.00000 3.12753 D78 -0.03456 0.00000 -0.00006 0.00011 0.00005 -0.03451 D79 -0.01162 -0.00000 -0.00008 0.00008 -0.00000 -0.01162 D80 3.10947 0.00000 -0.00008 0.00013 0.00005 3.10953 D81 -3.13065 -0.00000 0.00004 -0.00004 -0.00000 -3.13066 D82 0.00325 0.00000 0.00009 -0.00009 -0.00000 0.00325 D83 0.00852 -0.00000 0.00006 -0.00006 -0.00000 0.00852 D84 -3.14076 0.00000 0.00011 -0.00011 -0.00000 -3.14076 D85 0.00638 0.00000 0.00006 -0.00007 -0.00001 0.00637 D86 3.13804 0.00000 0.00002 0.00002 0.00004 3.13808 D87 -3.11496 -0.00000 0.00006 -0.00012 -0.00006 -3.11502 D88 0.01670 -0.00000 0.00001 -0.00003 -0.00002 0.01669 D89 3.14051 -0.00000 -0.00007 0.00013 0.00006 3.14056 D90 0.00209 -0.00000 -0.00002 0.00004 0.00002 0.00211 D91 0.00879 -0.00000 -0.00002 0.00003 0.00001 0.00880 D92 -3.12963 -0.00000 0.00003 -0.00005 -0.00003 -3.12965 D93 3.13964 0.00000 0.00005 -0.00011 -0.00006 3.13958 D94 0.00109 0.00000 0.00004 -0.00009 -0.00005 0.00104 D95 -0.00514 0.00000 0.00000 -0.00002 -0.00002 -0.00516 D96 3.13950 0.00000 -0.00001 0.00000 -0.00001 3.13949 D97 -0.00025 -0.00000 -0.00002 0.00003 0.00001 -0.00023 D98 -3.13410 -0.00000 -0.00007 0.00008 0.00001 -3.13409 D99 3.13829 0.00000 -0.00001 0.00001 0.00000 3.13829 D100 0.00443 -0.00000 -0.00006 0.00006 0.00000 0.00443 D101 -3.12652 -0.00000 -0.00009 0.00002 -0.00007 -3.12659 D102 0.01161 -0.00000 -0.00016 0.00010 -0.00005 0.01155 D103 -0.00073 0.00001 0.00030 -0.00018 0.00012 -0.00061 D104 3.13739 0.00001 0.00023 -0.00010 0.00014 3.13753 D105 -0.01341 0.00001 -0.00003 0.00014 0.00010 -0.01330 D106 3.12630 0.00000 0.00007 -0.00003 0.00004 3.12634 D107 -3.13877 0.00000 -0.00044 0.00035 -0.00009 -3.13887 D108 0.00093 -0.00001 -0.00034 0.00018 -0.00015 0.00078 D109 -3.14131 -0.00000 -0.00009 0.00007 -0.00002 -3.14133 D110 0.00014 -0.00000 -0.00011 0.00010 -0.00001 0.00013 D111 0.00379 -0.00000 -0.00003 -0.00001 -0.00004 0.00375 D112 -3.13796 -0.00000 -0.00005 0.00002 -0.00003 -3.13798 D113 -3.14142 -0.00000 -0.00009 0.00002 -0.00007 -3.14149 D114 -0.00065 -0.00000 -0.00002 0.00003 0.00000 -0.00065 D115 0.00032 -0.00000 -0.00007 -0.00001 -0.00008 0.00024 D116 3.14109 -0.00000 -0.00001 -0.00000 -0.00001 3.14109 D117 -0.00014 0.00000 0.00004 0.00000 0.00005 -0.00010 D118 -3.14075 -0.00000 0.00011 -0.00004 0.00007 -3.14068 D119 -3.14091 -0.00000 -0.00003 -0.00000 -0.00003 -3.14093 D120 0.00168 -0.00000 0.00004 -0.00004 -0.00000 0.00167 D121 3.13924 -0.00001 0.00027 -0.00026 0.00001 3.13925 D122 -0.00050 0.00001 0.00017 -0.00009 0.00007 -0.00043 D123 -0.00332 -0.00001 0.00021 -0.00022 -0.00001 -0.00333 D124 3.14013 0.00001 0.00010 -0.00005 0.00005 3.14018 Item Value Threshold Converged? Maximum Force 0.000351 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.006563 0.000006 NO RMS Displacement 0.001218 0.000004 NO Predicted change in Energy=-8.229310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965466 7.971015 6.687957 2 9 0 -2.017023 10.805617 2.790794 3 9 0 2.371737 9.381334 -0.058634 4 8 0 1.083055 8.431795 4.457101 5 7 0 1.114377 11.196421 5.102256 6 7 0 2.096282 10.924154 5.988028 7 7 0 2.725089 12.593882 4.595146 8 7 0 -0.485721 7.382401 6.489164 9 7 0 3.765079 4.213772 11.982323 10 6 0 3.035751 11.787032 5.642478 11 6 0 1.508033 12.189233 4.281280 12 6 0 -0.113673 10.436610 5.105375 13 6 0 -0.056993 9.195659 4.171134 14 6 0 -1.351433 8.336816 4.370972 15 6 0 -1.359417 7.110217 3.449160 16 6 0 -1.471138 7.890156 5.802247 17 6 0 -2.182812 7.276139 8.047358 18 6 0 -0.861451 7.034730 7.769025 19 6 0 2.982360 4.695713 11.270244 20 6 0 0.127048 6.443747 8.681949 21 6 0 -0.105084 6.381139 10.063832 22 6 0 0.825000 5.807376 10.915024 23 6 0 2.019182 5.287626 10.394985 24 6 0 2.266564 5.353656 9.017197 25 6 0 1.327200 5.926784 8.174081 26 6 0 0.058664 9.650483 2.720303 27 6 0 1.176433 9.301786 1.960685 28 6 0 1.285201 9.732947 0.647029 29 6 0 0.313157 10.512439 0.038600 30 6 0 -0.806546 10.868087 0.784062 31 6 0 -0.912749 10.436230 2.096228 32 1 0 3.977886 11.839174 6.171319 33 1 0 0.883452 12.580972 3.490495 34 1 0 0.925207 8.008889 5.322768 35 1 0 -2.213911 8.966661 4.134722 36 1 0 -2.732698 7.065855 8.953343 37 1 0 -1.013143 6.801359 10.484110 38 1 0 0.638813 5.766088 11.982855 39 1 0 3.191248 4.953312 8.615369 40 1 0 1.514558 5.972070 7.107135 41 1 0 1.955985 8.696654 2.406184 42 1 0 0.433355 10.831007 -0.990695 43 1 0 -1.599265 11.475340 0.360990 44 1 0 -0.937385 11.092319 4.817253 45 1 0 -0.270124 10.111895 6.135679 46 1 0 -0.471778 6.499376 3.628220 47 1 0 -2.247685 6.499920 3.632407 48 1 0 -1.364582 7.417122 2.400418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911456 0.000000 3 F 8.717295 5.423010 0.000000 4 O 4.645380 4.245244 4.791053 0.000000 5 N 5.437169 3.911682 5.613402 2.839078 0.000000 6 N 5.901882 5.211107 6.246462 3.095516 1.350132 7 N 7.624512 5.379704 5.665950 4.476417 2.191906 8 N 2.556388 5.266995 7.418521 2.773367 4.362404 9 N 9.351333 12.703124 13.176864 9.034043 10.154749 10 C 7.188158 5.884370 6.223422 4.059035 2.081427 11 C 6.602852 4.069640 5.240719 3.785481 1.347087 12 C 4.088576 3.019304 5.827337 2.423159 1.444101 13 C 4.036504 2.887737 4.880998 1.401776 2.498429 14 C 2.847338 3.005820 5.880002 2.437861 3.846080 15 C 3.716204 3.810758 5.602152 2.954350 5.054646 16 C 1.738975 4.226908 7.165280 2.937123 4.255146 17 C 1.715625 6.333733 9.533251 4.989125 5.908781 18 C 2.544054 6.351198 8.788191 4.086775 5.323084 19 C 8.191556 11.585588 12.274827 7.999036 9.153832 20 C 3.983992 7.637320 9.490302 4.766090 6.031329 21 C 4.701703 8.725170 10.844359 6.087059 7.020773 22 C 6.075940 9.953021 11.644172 6.975595 7.931823 23 C 6.766782 10.225601 11.232137 6.783848 7.984079 24 C 6.296829 9.318857 9.929953 5.627620 7.126864 25 C 4.981407 7.997913 8.989024 4.488944 6.103316 26 C 5.263863 2.376507 3.625636 2.356066 3.029547 27 C 6.424436 3.626121 2.347920 2.645317 3.669191 28 C 7.593773 4.080568 1.342443 4.031193 4.692546 29 C 7.837229 3.618047 2.350874 4.944187 5.172079 30 C 6.921701 2.344383 3.608609 4.795553 4.737568 31 C 5.601331 1.355836 4.067442 3.684388 3.704502 32 H 7.964904 6.959535 6.887162 4.788405 3.123413 33 H 6.803649 3.471919 5.004897 4.264956 2.137308 34 H 4.123410 4.784276 5.738949 0.976291 3.200746 35 H 2.841682 2.286190 6.227709 3.355591 4.121341 36 H 2.450605 7.243965 10.612843 6.053259 6.833186 37 H 4.426108 8.730921 11.369395 6.586137 7.266861 38 H 6.774103 10.814079 12.691354 7.996268 8.778229 39 H 7.122259 9.762236 9.773295 5.816830 7.458670 40 H 4.923627 7.380112 7.981609 3.641307 5.610127 41 H 6.563597 4.514470 2.591711 2.244642 3.771729 42 H 8.870922 4.506069 2.593765 5.988057 6.141773 43 H 7.360524 2.554799 4.508858 5.765079 5.470032 44 H 4.165955 2.313948 6.136125 3.360101 2.074076 45 H 3.486151 3.836817 6.773674 2.733396 2.039853 46 H 4.212623 4.651105 5.475778 2.615108 5.172127 47 H 3.466369 4.393238 6.577643 3.937777 5.959952 48 H 4.610056 3.472747 4.885197 3.354166 5.265764 6 7 8 9 10 6 N 0.000000 7 N 2.263518 0.000000 8 N 4.411563 6.407507 0.000000 9 N 9.151267 11.219546 7.634416 0.000000 10 C 1.321577 1.358095 5.702492 9.903525 0.000000 11 C 2.204416 1.320408 5.652915 11.314076 2.085318 12 C 2.429130 3.601767 3.373646 10.052903 3.468572 13 C 3.305358 4.412221 2.974051 10.022081 4.294780 14 C 4.603902 5.898381 2.479335 10.055389 5.724343 15 C 5.738799 6.933041 3.174753 10.366520 6.782385 16 C 4.686805 6.417980 1.304116 8.895342 5.960136 17 C 5.988280 8.017709 2.306377 7.761408 7.305135 18 C 5.200745 7.337639 1.378438 6.863998 6.503442 19 C 8.214646 10.344283 6.488806 1.162744 9.053254 20 C 5.586513 7.827895 2.462694 5.394491 6.800708 21 C 6.488233 8.747261 3.731710 4.832831 7.657473 22 C 7.216153 9.466143 4.877184 3.510381 8.273055 23 C 7.155255 9.355096 5.090978 2.592482 8.115542 24 C 6.343131 8.496214 4.252273 3.512386 7.305388 25 C 5.508540 7.695002 2.871314 4.835326 6.608378 26 C 4.056125 4.391863 4.432253 11.361354 4.686896 27 C 4.438208 4.491840 5.191716 11.533526 4.815508 28 C 5.532007 5.083883 6.541542 12.849124 5.677870 29 C 6.224527 5.559851 7.214231 13.937055 6.359290 30 C 5.959095 5.474959 6.693364 13.805097 6.261942 31 C 4.943525 4.912628 5.367133 12.583161 5.476423 32 H 2.100308 2.150211 6.315666 9.589567 1.081670 33 H 3.233215 2.147569 6.155631 12.264786 3.145436 34 H 3.211348 4.979074 1.934860 8.174195 4.339468 35 H 5.083727 6.145115 3.322637 10.950942 6.147095 36 H 6.855553 8.907323 3.349819 7.715583 8.156368 37 H 6.846949 9.066841 4.071287 5.636636 8.043126 38 H 8.041630 10.273731 5.835896 3.490448 9.066281 39 H 6.614592 8.646260 4.892987 3.494651 7.453992 40 H 5.110180 7.184976 2.524290 5.650125 6.186520 41 H 4.220313 4.535578 4.935576 10.727138 4.603253 42 H 7.174718 6.289785 8.287695 14.939458 7.189259 43 H 6.754585 6.154612 7.452963 14.716044 7.033821 44 H 3.256091 3.964561 4.094237 10.989350 4.116969 45 H 2.506280 4.183874 2.760719 9.233308 3.738735 46 H 5.634029 6.949670 2.994150 9.641888 6.657275 47 H 6.632709 7.924123 3.470497 10.540441 7.740067 48 H 6.094899 6.952776 4.182278 11.330833 6.997857 11 12 13 14 15 11 C 0.000000 12 C 2.526015 0.000000 13 C 3.379782 1.554342 0.000000 14 C 4.798511 2.545689 1.566244 0.000000 15 C 5.891613 3.919160 2.562542 1.534388 0.000000 16 C 5.447097 2.968632 2.522831 1.504122 2.481493 17 C 7.207231 4.788025 4.819624 3.915615 4.674284 18 C 6.659409 4.384860 4.273358 3.671821 4.349126 19 C 10.352396 8.974906 8.937816 8.924088 9.265539 20 C 7.367742 5.365891 5.287187 4.934991 5.480496 21 C 8.353084 6.405717 6.530523 6.147089 6.771912 22 C 9.230449 7.487519 7.598581 7.345716 7.887217 23 C 9.234222 7.683820 7.636724 7.546346 7.936073 24 C 8.350413 6.841367 6.606378 6.601254 6.872866 25 C 7.375966 5.641950 5.350245 5.238985 5.562670 26 C 3.313997 2.517194 1.524845 2.537480 2.999190 27 C 3.719203 3.583472 2.533512 3.623639 3.667297 28 C 4.392127 4.725340 3.809131 4.771664 4.660972 29 C 4.715899 5.085287 4.353017 5.125782 5.099465 30 C 4.396958 4.397725 3.851117 4.423817 4.640043 31 C 3.702385 3.113436 2.564482 3.126411 3.618328 32 H 3.129691 4.454691 5.221988 6.626417 7.632823 33 H 1.081158 2.863631 3.578834 4.876762 5.912811 34 H 4.347375 2.649597 1.923383 2.489285 3.088288 35 H 4.925375 2.741152 2.169346 1.093795 2.155583 36 H 8.127791 5.747012 5.879200 4.951904 5.673085 37 H 8.594220 6.553998 6.819132 6.312093 7.050235 38 H 10.066111 8.347439 8.559737 8.277106 8.866992 39 H 8.600936 7.301310 6.949806 7.078061 7.214604 40 H 6.829248 5.156579 4.634804 4.614382 4.789143 41 H 3.989330 3.820544 2.723257 3.863792 3.820533 42 H 5.549183 6.133259 5.436845 6.176887 6.063879 43 H 5.053080 5.078891 4.700292 5.098207 5.352441 44 H 2.733233 1.091545 2.188579 2.821949 4.231657 45 H 3.303933 1.091533 2.178153 2.726595 4.173010 46 H 6.059754 4.220431 2.781500 2.168331 1.092287 47 H 6.847973 4.713934 3.515162 2.173231 1.093189 48 H 5.878997 4.242508 2.829915 2.174648 1.092738 16 17 18 19 20 16 C 0.000000 17 C 2.433931 0.000000 18 C 2.229728 1.371766 0.000000 19 C 7.741906 6.612458 5.701265 0.000000 20 C 3.597080 2.535949 1.469633 4.231749 0.000000 21 C 4.722747 3.030535 2.503080 3.718656 1.402642 22 C 5.979190 4.407686 3.774629 2.452791 2.424609 23 C 6.328408 5.207906 4.271544 1.429738 2.802013 24 C 5.544381 4.943023 3.764096 2.453869 2.424503 25 C 4.160663 3.762579 2.486324 3.720393 1.401979 26 C 3.864897 6.248139 5.760067 10.305301 6.769716 27 C 4.874416 7.241226 6.559674 10.542541 7.378684 28 C 6.129402 8.533926 7.912731 11.878837 8.759001 29 C 6.578732 8.991313 8.557665 12.927056 9.554913 30 C 5.872984 8.218982 7.967895 12.744176 9.100714 31 C 4.530880 6.856762 6.614640 11.501651 7.771281 32 H 6.739646 7.892718 7.003894 8.832844 7.088218 33 H 5.735159 7.635983 7.218816 11.274184 8.073963 34 H 2.446726 4.197629 3.182028 7.112066 3.790887 35 H 2.119249 4.262341 4.332397 9.806014 5.702846 36 H 3.492908 1.080464 2.214756 6.606626 2.939188 37 H 4.828569 2.744321 2.729315 4.584299 2.162339 38 H 6.867567 5.072470 4.649366 2.673150 3.408388 39 H 6.186805 5.882064 4.633894 2.675510 3.408100 40 H 3.781028 4.031769 2.685659 4.595107 2.151209 41 H 4.891713 7.139352 6.281719 9.779189 6.914175 42 H 7.643283 10.058222 9.634363 13.945247 10.625532 43 H 6.517457 8.778045 8.668470 13.636952 9.876003 44 H 3.392485 5.152465 5.018241 9.895558 6.138250 45 H 2.547496 3.918470 3.533615 8.141096 4.482917 46 H 2.767560 4.802060 4.193414 8.578159 5.089388 47 H 2.691465 4.483137 4.395369 9.431070 5.580357 48 H 3.436212 5.707653 5.405673 10.245769 6.529169 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.412041 1.402374 0.000000 24 C 2.788526 2.426049 1.401377 0.000000 25 C 2.414339 2.789128 2.412422 1.386263 0.000000 26 C 8.040077 9.083512 9.043169 7.936524 6.724493 27 C 8.708240 9.618451 9.378760 8.159074 7.072458 28 C 10.091763 11.002437 10.738820 9.497420 8.434758 29 C 10.851168 11.861543 11.724501 10.537744 9.393751 30 C 10.331451 11.441552 11.467176 10.374848 9.142304 31 C 8.976569 10.110253 10.196750 9.156440 7.892576 32 H 7.849359 8.296144 8.037329 7.286260 6.781854 33 H 9.089769 10.050306 10.107165 9.202801 8.149301 34 H 5.117495 6.010826 5.859133 4.743238 3.553413 35 H 6.803412 8.073943 8.405074 7.547650 6.172255 36 H 2.933663 4.253137 5.274542 5.284726 4.288065 37 H 1.085260 2.133649 3.390329 3.873520 3.402693 38 H 2.148097 1.084727 2.157701 3.408049 3.873817 39 H 3.873311 3.408368 2.156975 1.084796 2.148734 40 H 3.395973 3.873323 3.396037 2.143895 1.084217 41 H 8.261306 9.056898 8.685989 7.414687 6.429322 42 H 11.928697 12.928125 12.762353 11.555083 10.432808 43 H 11.060226 12.222541 12.331343 11.284927 10.019733 44 H 7.100319 8.259505 8.575946 7.799812 6.563489 45 H 5.419978 6.524593 6.830534 6.113818 4.921552 46 H 6.447135 7.433574 7.311795 6.152420 4.922300 47 H 6.779975 7.934577 8.087538 7.119574 5.808191 48 H 7.835017 8.937788 8.938552 7.824633 6.542322 26 27 28 29 30 26 C 0.000000 27 C 1.395713 0.000000 28 C 2.410323 1.386875 0.000000 29 C 2.828297 2.430090 1.386602 0.000000 30 C 2.445440 2.787462 2.383847 1.391378 0.000000 31 C 1.396607 2.381179 2.725027 2.396349 1.385482 32 H 5.662171 5.658261 6.496501 7.266410 7.270236 33 H 3.140261 3.630319 4.044496 4.064437 3.621442 34 H 3.196647 3.610859 4.996449 5.879184 5.636828 35 H 2.762751 4.041432 4.999498 5.055068 4.101587 36 H 7.302246 8.317329 9.604777 10.031392 9.214346 37 H 8.339243 9.148506 10.518781 11.164223 10.520071 38 H 10.060813 10.641151 12.027250 12.856871 12.390820 39 H 8.162616 8.200825 9.485377 10.618299 10.596994 40 H 5.907169 6.138997 7.478621 8.486608 8.327050 41 H 2.146692 1.082754 2.149065 3.406085 3.870139 42 H 3.912230 3.406072 2.147910 1.084150 2.165293 43 H 3.412505 3.871415 3.381996 2.165288 1.084504 44 H 2.732802 3.979223 4.917169 4.973494 4.041538 45 H 3.462051 4.492146 5.717335 6.137998 5.431333 46 H 3.321920 3.653871 4.736080 5.441155 5.223690 47 H 4.009642 4.729660 5.643246 5.964367 5.410253 48 H 2.667557 3.194070 3.931764 4.239573 3.851386 31 32 33 34 35 31 C 0.000000 32 H 6.518660 0.000000 33 H 3.125737 4.160842 0.000000 34 H 4.436285 4.970913 4.925740 0.000000 35 H 2.829861 7.123019 4.803325 3.490393 0.000000 36 H 7.854404 8.692305 8.563631 5.239338 5.205892 37 H 9.142151 8.300007 9.268854 5.644004 6.815065 38 H 11.043684 9.044652 10.891404 7.033416 8.942868 39 H 9.455389 7.348964 9.474781 5.031174 8.086959 40 H 7.136507 6.431691 7.560157 2.771269 5.630657 41 H 3.369248 5.304692 4.173007 3.168909 4.522032 42 H 3.390714 8.054474 4.831773 6.932971 6.062484 43 H 2.135909 8.062066 4.144889 6.558085 4.572998 44 H 2.799113 5.152784 2.700338 3.637628 2.571728 45 H 4.103087 4.585886 3.797904 2.551916 3.015576 46 H 4.247384 7.401372 6.232289 2.664899 3.062526 47 H 4.431302 8.585536 6.841297 3.898916 2.517593 48 H 3.067850 7.894061 5.736486 3.759448 2.475932 36 37 38 39 40 36 H 0.000000 37 H 2.317342 0.000000 38 H 4.715340 2.459061 0.000000 39 H 6.298429 4.958263 4.302963 0.000000 40 H 4.758575 4.298948 4.958024 2.474657 0.000000 41 H 8.216358 8.812534 10.101276 7.354758 5.451344 42 H 11.094330 12.247513 13.928698 11.594384 9.505426 43 H 9.724030 11.165447 13.140483 11.559439 9.246208 44 H 6.045064 7.108540 9.066365 8.316171 6.121481 45 H 4.825128 5.515486 7.341776 6.688867 4.611613 46 H 5.812882 6.883858 8.459968 6.378067 4.040599 47 H 5.372883 6.968557 8.865684 7.536836 5.148479 48 H 6.703428 8.114724 9.927870 8.090214 5.703578 41 42 43 44 45 41 H 0.000000 42 H 4.290997 0.000000 43 H 4.954161 2.524631 0.000000 44 H 4.463637 5.973230 4.521402 0.000000 45 H 4.568106 7.197028 6.080512 1.773334 0.000000 46 H 3.495058 6.396614 6.058567 4.767149 4.402080 47 H 4.898990 6.878908 5.989777 4.920454 4.819074 48 H 3.558567 5.136813 4.547910 4.419351 4.734112 46 47 48 46 H 0.000000 47 H 1.775912 0.000000 48 H 1.773937 1.771701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301013 0.0722958 0.0655044 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7708475944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.002256 0.000429 -0.000221 Rot= 1.000000 -0.000007 -0.000031 0.000052 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2874 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3640 723. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037347 A.U. after 7 cycles NFock= 7 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 -0.000035207 -0.000051676 -0.000002819 2 9 0.000007459 0.000032606 -0.000032812 3 9 0.000039844 -0.000012804 -0.000019472 4 8 0.000031923 -0.000001386 0.000048569 5 7 0.000084959 0.000064744 0.000009534 6 7 -0.000002412 -0.000011476 0.000071821 7 7 0.000023860 0.000088207 -0.000005237 8 7 -0.000053737 -0.000094154 0.000025996 9 7 -0.000006670 -0.000050345 0.000052615 10 6 -0.000052066 -0.000055889 -0.000054468 11 6 0.000025056 0.000007127 -0.000034848 12 6 -0.000037431 -0.000000385 0.000030313 13 6 0.000010713 0.000007830 -0.000051400 14 6 -0.000089226 -0.000045154 0.000031546 15 6 0.000003360 -0.000005116 -0.000005383 16 6 0.000016447 0.000042061 0.000023003 17 6 -0.000005532 0.000053651 0.000010977 18 6 -0.000018775 -0.000021448 -0.000034364 19 6 0.000028383 0.000090843 -0.000099698 20 6 -0.000020821 -0.000001335 -0.000000897 21 6 -0.000021847 0.000016624 0.000027918 22 6 -0.000010026 -0.000007366 0.000038654 23 6 -0.000036481 -0.000026638 0.000031416 24 6 0.000047374 -0.000024510 -0.000018683 25 6 0.000032675 -0.000009019 -0.000014450 26 6 -0.000029339 0.000043007 -0.000007035 27 6 -0.000002320 0.000013698 -0.000004489 28 6 -0.000015785 0.000006796 0.000022379 29 6 -0.000025049 0.000007211 0.000011862 30 6 -0.000004298 0.000011174 -0.000013026 31 6 0.000005184 -0.000048076 -0.000008885 32 1 -0.000010106 -0.000001996 -0.000001496 33 1 0.000014049 0.000011025 0.000020650 34 1 0.000104795 0.000026660 -0.000028704 35 1 0.000007323 -0.000053929 0.000020586 36 1 -0.000002115 0.000006988 0.000002100 37 1 0.000006564 -0.000010726 0.000001499 38 1 -0.000012438 0.000002637 -0.000005042 39 1 -0.000003681 0.000000717 -0.000008751 40 1 0.000001941 -0.000000153 0.000009158 41 1 0.000003110 -0.000007823 -0.000010539 42 1 0.000000440 0.000003543 -0.000005255 43 1 0.000006887 0.000000050 -0.000002128 44 1 0.000007786 -0.000008253 0.000019344 45 1 0.000002009 0.000013312 -0.000036867 46 1 -0.000014145 -0.000013826 -0.000010547 47 1 0.000001867 0.000012971 0.000000344 48 1 -0.000004499 0.000000004 0.000007008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104795 RMS 0.000031948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265810 RMS 0.000040988 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= -6.06D-07 DEPred=-8.23D-07 R= 7.37D-01 Trust test= 7.37D-01 RLast= 6.18D-03 DXMaxT set to 5.56D-02 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00307 0.00346 0.00748 0.00935 Eigenvalues --- 0.01091 0.01161 0.01269 0.01563 0.01616 Eigenvalues --- 0.01718 0.01791 0.01938 0.02042 0.02070 Eigenvalues --- 0.02074 0.02131 0.02139 0.02166 0.02173 Eigenvalues --- 0.02175 0.02178 0.02202 0.02204 0.02210 Eigenvalues --- 0.02227 0.02229 0.02239 0.02246 0.02255 Eigenvalues --- 0.02261 0.02347 0.02392 0.02497 0.02506 Eigenvalues --- 0.03034 0.04145 0.04422 0.04775 0.05022 Eigenvalues --- 0.05368 0.05478 0.05612 0.05623 0.05926 Eigenvalues --- 0.06877 0.07722 0.08229 0.09550 0.12677 Eigenvalues --- 0.15133 0.15821 0.15913 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16011 0.16025 0.16068 0.16301 0.16976 Eigenvalues --- 0.18824 0.19124 0.20025 0.21995 0.22041 Eigenvalues --- 0.22298 0.22924 0.23112 0.23402 0.23614 Eigenvalues --- 0.23837 0.24209 0.24646 0.24858 0.24990 Eigenvalues --- 0.25000 0.25006 0.25115 0.25282 0.25799 Eigenvalues --- 0.26327 0.27422 0.29055 0.29318 0.30081 Eigenvalues --- 0.30545 0.32059 0.33326 0.34382 0.34450 Eigenvalues --- 0.34542 0.34576 0.34650 0.34799 0.35331 Eigenvalues --- 0.35386 0.35416 0.35451 0.35489 0.35495 Eigenvalues --- 0.35644 0.35792 0.35827 0.35900 0.36003 Eigenvalues --- 0.36999 0.39405 0.41233 0.41670 0.42338 Eigenvalues --- 0.42850 0.43184 0.45345 0.45457 0.46510 Eigenvalues --- 0.46625 0.46758 0.46866 0.47054 0.47494 Eigenvalues --- 0.47772 0.48041 0.48237 0.49838 0.52263 Eigenvalues --- 0.52372 0.53524 0.54279 0.56124 0.59191 Eigenvalues --- 0.63058 0.64033 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.43672023D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55354 0.23294 0.14707 0.06174 -0.02853 RFO-DIIS coefs: 3.00000 -0.94943 -0.68362 -0.46429 -0.86942 Iteration 1 RMS(Cart)= 0.00058945 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28619 0.00003 0.00016 -0.00015 0.00000 3.28619 R2 3.24206 -0.00003 0.00000 -0.00003 -0.00003 3.24203 R3 2.56216 -0.00001 -0.00001 -0.00000 -0.00001 2.56215 R4 2.53685 0.00005 -0.00001 0.00002 0.00000 2.53685 R5 2.64897 0.00010 0.00000 0.00004 0.00004 2.64901 R6 1.84492 -0.00005 -0.00012 0.00013 0.00001 1.84493 R7 2.55138 -0.00001 0.00004 -0.00007 -0.00003 2.55135 R8 2.54563 0.00006 0.00002 0.00002 0.00004 2.54567 R9 2.72896 0.00013 0.00000 0.00009 0.00009 2.72904 R10 2.49742 -0.00001 -0.00003 0.00002 -0.00001 2.49741 R11 2.56643 0.00002 0.00001 0.00003 0.00004 2.56646 R12 2.49521 -0.00000 -0.00003 0.00001 -0.00002 2.49519 R13 2.46442 0.00001 -0.00007 0.00011 0.00004 2.46446 R14 2.60487 0.00001 0.00001 -0.00000 0.00000 2.60487 R15 2.19727 0.00005 -0.00000 0.00002 0.00002 2.19729 R16 2.04406 -0.00001 -0.00001 -0.00001 -0.00001 2.04405 R17 2.04309 -0.00002 0.00000 -0.00003 -0.00003 2.04307 R18 2.93728 0.00009 -0.00001 0.00011 0.00010 2.93738 R19 2.06272 -0.00002 0.00001 -0.00005 -0.00004 2.06268 R20 2.06270 -0.00004 -0.00000 -0.00003 -0.00004 2.06266 R21 2.95977 0.00027 -0.00006 0.00025 0.00020 2.95997 R22 2.88154 0.00008 -0.00005 0.00015 0.00010 2.88164 R23 2.89957 0.00001 -0.00001 0.00000 -0.00001 2.89956 R24 2.84238 0.00007 -0.00002 0.00002 -0.00000 2.84238 R25 2.06697 -0.00004 0.00003 -0.00009 -0.00006 2.06691 R26 2.06412 -0.00001 -0.00001 0.00001 0.00000 2.06412 R27 2.06583 -0.00001 0.00001 -0.00004 -0.00003 2.06580 R28 2.06498 -0.00001 -0.00000 0.00000 0.00000 2.06498 R29 2.59226 0.00000 0.00000 0.00002 0.00001 2.59228 R30 2.04178 0.00000 -0.00000 0.00001 0.00001 2.04179 R31 2.77720 0.00002 0.00001 0.00001 0.00002 2.77723 R32 2.70181 -0.00003 0.00001 -0.00008 -0.00006 2.70175 R33 2.65061 0.00004 -0.00002 0.00008 0.00006 2.65067 R34 2.64936 0.00005 -0.00002 0.00010 0.00008 2.64943 R35 2.61765 0.00001 0.00002 -0.00004 -0.00001 2.61764 R36 2.05084 -0.00001 0.00001 -0.00002 -0.00002 2.05083 R37 2.65010 0.00003 -0.00003 0.00009 0.00006 2.65017 R38 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R39 2.64822 0.00002 -0.00001 0.00005 0.00004 2.64826 R40 2.61966 -0.00000 0.00001 -0.00002 -0.00001 2.61964 R41 2.04997 -0.00000 -0.00001 0.00001 0.00001 2.04997 R42 2.04887 -0.00001 -0.00000 -0.00001 -0.00001 2.04886 R43 2.63752 0.00002 0.00001 0.00001 0.00002 2.63754 R44 2.63920 0.00003 -0.00003 0.00005 0.00002 2.63923 R45 2.62081 -0.00000 -0.00002 0.00002 0.00001 2.62082 R46 2.04611 0.00000 -0.00000 0.00001 0.00001 2.04612 R47 2.62030 0.00000 0.00001 0.00001 0.00002 2.62032 R48 2.62932 -0.00002 -0.00001 -0.00002 -0.00003 2.62929 R49 2.04875 0.00001 0.00000 0.00001 0.00001 2.04876 R50 2.61818 0.00001 0.00001 -0.00000 0.00001 2.61819 R51 2.04942 -0.00000 -0.00000 -0.00000 -0.00001 2.04941 A1 1.56353 0.00002 -0.00005 0.00004 -0.00000 1.56352 A2 1.86027 0.00015 0.00001 0.00010 0.00012 1.86038 A3 1.91339 0.00001 0.00001 0.00003 0.00004 1.91343 A4 2.10707 -0.00005 -0.00022 0.00014 -0.00008 2.10699 A5 2.26217 0.00005 0.00021 -0.00016 0.00005 2.26222 A6 1.78624 -0.00003 -0.00005 -0.00002 -0.00007 1.78617 A7 1.78451 -0.00005 -0.00003 -0.00004 -0.00007 1.78444 A8 1.96200 0.00000 -0.00001 -0.00005 -0.00006 1.96193 A9 2.01189 0.00006 0.00007 0.00003 0.00009 2.01198 A10 2.12094 -0.00004 -0.00002 -0.00004 -0.00006 2.12087 A11 2.15034 -0.00003 -0.00005 0.00002 -0.00003 2.15030 A12 1.92874 0.00001 0.00002 -0.00000 0.00001 1.92875 A13 2.14598 0.00001 0.00003 -0.00007 -0.00005 2.14593 A14 2.20844 -0.00002 -0.00003 0.00008 0.00004 2.20848 A15 1.96899 0.00006 -0.00001 0.00009 0.00008 1.96907 A16 1.90191 -0.00002 0.00009 0.00001 0.00011 1.90201 A17 1.85506 -0.00002 -0.00014 0.00013 -0.00001 1.85505 A18 1.92673 -0.00000 0.00004 -0.00002 0.00002 1.92675 A19 1.91246 -0.00002 -0.00001 -0.00009 -0.00010 1.91237 A20 1.89620 0.00000 0.00003 -0.00014 -0.00011 1.89610 A21 1.91994 -0.00006 0.00003 -0.00011 -0.00008 1.91986 A22 1.92550 0.00009 -0.00008 0.00004 -0.00005 1.92545 A23 1.87020 -0.00003 -0.00003 0.00007 0.00004 1.87025 A24 1.90812 0.00003 0.00001 0.00002 0.00004 1.90815 A25 1.91400 0.00002 0.00007 -0.00008 -0.00001 1.91399 A26 1.92585 -0.00006 0.00000 0.00005 0.00006 1.92591 A27 1.94550 -0.00004 0.00000 -0.00004 -0.00004 1.94546 A28 1.92839 0.00021 0.00003 -0.00012 -0.00010 1.92829 A29 1.88427 -0.00005 -0.00000 0.00015 0.00015 1.88442 A30 1.91120 -0.00010 -0.00002 0.00016 0.00013 1.91134 A31 1.90335 0.00003 0.00000 -0.00004 -0.00004 1.90331 A32 1.88996 -0.00006 0.00000 -0.00011 -0.00011 1.88985 A33 1.92233 0.00004 0.00002 0.00007 0.00008 1.92242 A34 1.92816 -0.00002 -0.00001 -0.00004 -0.00005 1.92811 A35 1.93059 -0.00001 -0.00002 -0.00002 -0.00004 1.93055 A36 1.89719 -0.00001 0.00001 -0.00000 0.00001 1.89720 A37 1.89466 -0.00001 0.00001 0.00002 0.00003 1.89470 A38 1.89002 0.00000 -0.00000 -0.00002 -0.00003 1.89000 A39 1.98138 -0.00003 0.00003 0.00002 0.00003 1.98141 A40 2.14033 -0.00012 -0.00028 0.00031 0.00001 2.14034 A41 2.16121 0.00015 0.00030 -0.00032 -0.00005 2.16116 A42 1.92830 -0.00001 0.00003 -0.00003 -0.00000 1.92830 A43 2.10722 -0.00000 0.00005 -0.00008 -0.00003 2.10719 A44 2.24736 0.00001 -0.00008 0.00010 0.00002 2.24738 A45 1.98949 0.00001 0.00002 0.00002 0.00004 1.98953 A46 2.08846 0.00000 0.00001 -0.00002 -0.00001 2.08845 A47 2.20512 -0.00001 -0.00003 0.00000 -0.00002 2.20509 A48 2.11605 0.00000 0.00002 -0.00004 -0.00002 2.11603 A49 2.09329 -0.00000 -0.00001 -0.00001 -0.00001 2.09327 A50 2.07385 0.00000 -0.00001 0.00004 0.00003 2.07388 A51 2.10919 -0.00001 0.00001 -0.00002 -0.00002 2.10917 A52 2.09754 0.00001 -0.00003 0.00008 0.00004 2.09758 A53 2.07627 -0.00000 0.00003 -0.00005 -0.00002 2.07625 A54 2.09140 -0.00001 0.00001 -0.00005 -0.00004 2.09136 A55 2.10068 -0.00001 0.00002 -0.00005 -0.00003 2.10065 A56 2.09106 0.00002 -0.00003 0.00010 0.00007 2.09113 A57 2.09450 0.00000 0.00002 -0.00005 -0.00003 2.09447 A58 2.09724 -0.00003 0.00000 -0.00006 -0.00006 2.09718 A59 2.09145 0.00003 -0.00002 0.00011 0.00009 2.09153 A60 2.09188 -0.00002 0.00001 -0.00008 -0.00006 2.09181 A61 2.09124 0.00002 -0.00003 0.00011 0.00008 2.09132 A62 2.10006 0.00000 0.00002 -0.00003 -0.00001 2.10005 A63 2.10854 0.00001 0.00001 0.00000 0.00001 2.10855 A64 2.08175 -0.00000 -0.00005 0.00008 0.00002 2.08177 A65 2.09287 -0.00001 0.00005 -0.00008 -0.00003 2.09284 A66 2.09909 -0.00006 0.00002 -0.00004 -0.00003 2.09906 A67 2.14149 0.00010 -0.00002 0.00010 0.00008 2.14157 A68 2.04249 -0.00004 0.00001 -0.00006 -0.00005 2.04244 A69 2.09515 0.00003 0.00001 0.00003 0.00004 2.09519 A70 2.08552 -0.00000 0.00003 -0.00004 -0.00001 2.08550 A71 2.10251 -0.00002 -0.00003 0.00001 -0.00002 2.10249 A72 2.07140 -0.00000 0.00001 0.00000 0.00001 2.07141 A73 2.07599 0.00001 0.00000 0.00002 0.00002 2.07601 A74 2.13579 -0.00000 -0.00001 -0.00002 -0.00003 2.13577 A75 2.06320 -0.00000 -0.00000 0.00003 0.00002 2.06322 A76 2.09908 0.00000 -0.00001 -0.00000 -0.00001 2.09907 A77 2.12090 -0.00000 0.00002 -0.00002 -0.00001 2.12089 A78 2.08224 0.00001 0.00001 -0.00003 -0.00002 2.08222 A79 2.12039 -0.00001 0.00001 -0.00003 -0.00002 2.12037 A80 2.08055 0.00000 -0.00003 0.00006 0.00004 2.08059 A81 2.08388 0.00005 0.00001 0.00001 0.00002 2.08390 A82 2.05181 -0.00006 0.00001 -0.00006 -0.00006 2.05175 A83 2.14749 0.00001 -0.00002 0.00005 0.00004 2.14753 A84 3.14120 -0.00008 -0.00068 -0.00040 -0.00109 3.14012 A85 3.14238 0.00007 0.00073 0.00117 0.00190 3.14428 D1 -0.00033 0.00004 0.00054 -0.00017 0.00037 0.00004 D2 3.11729 -0.00000 0.00014 0.00012 0.00025 3.11754 D3 0.00765 -0.00004 -0.00054 0.00014 -0.00040 0.00725 D4 -3.10968 -0.00001 -0.00020 0.00005 -0.00015 -3.10983 D5 1.24217 -0.00000 -0.00162 0.00169 0.00008 1.24224 D6 -0.86431 -0.00006 -0.00160 0.00171 0.00011 -0.86420 D7 -2.96137 -0.00003 -0.00154 0.00158 0.00004 -2.96133 D8 0.00289 -0.00001 -0.00005 -0.00014 -0.00019 0.00270 D9 3.11221 -0.00001 -0.00057 0.00058 0.00003 3.11224 D10 -0.00409 -0.00000 -0.00010 0.00009 -0.00001 -0.00410 D11 -3.13748 0.00001 0.00012 0.00010 0.00021 -3.13727 D12 -3.10967 -0.00001 0.00045 -0.00071 -0.00025 -3.10993 D13 0.04012 0.00001 0.00068 -0.00071 -0.00003 0.04009 D14 -1.58176 0.00001 -0.00058 0.00095 0.00038 -1.58139 D15 2.55499 -0.00001 -0.00068 0.00090 0.00022 2.55521 D16 0.51449 0.00001 -0.00069 0.00098 0.00029 0.51478 D17 1.52038 0.00002 -0.00119 0.00183 0.00064 1.52102 D18 -0.62605 -0.00000 -0.00130 0.00178 0.00049 -0.62557 D19 -2.66656 0.00001 -0.00130 0.00187 0.00056 -2.66600 D20 -0.00087 0.00003 0.00019 0.00014 0.00034 -0.00053 D21 3.13352 -0.00000 -0.00005 0.00007 0.00002 3.13354 D22 -0.00147 -0.00003 -0.00025 -0.00009 -0.00035 -0.00182 D23 -3.13573 -0.00000 -0.00001 -0.00001 -0.00002 -3.13575 D24 0.00326 0.00002 0.00021 -0.00001 0.00020 0.00346 D25 3.13630 -0.00000 -0.00003 -0.00001 -0.00004 3.13626 D26 -0.00715 -0.00003 -0.00039 0.00016 -0.00023 -0.00738 D27 -3.12445 0.00002 0.00006 -0.00015 -0.00011 -3.12455 D28 0.01339 -0.00000 -0.00004 -0.00005 -0.00010 0.01330 D29 3.13941 0.00000 0.00009 -0.00002 0.00007 3.13948 D30 0.90191 -0.00006 -0.00053 0.00003 -0.00051 0.90140 D31 3.01882 0.00004 -0.00061 0.00002 -0.00059 3.01823 D32 -1.15075 0.00000 -0.00056 0.00005 -0.00051 -1.15125 D33 3.03445 -0.00004 -0.00039 0.00009 -0.00030 3.03415 D34 -1.13182 0.00006 -0.00048 0.00009 -0.00039 -1.13221 D35 0.98179 0.00002 -0.00042 0.00012 -0.00030 0.98149 D36 -1.16103 -0.00006 -0.00034 -0.00014 -0.00048 -1.16151 D37 0.95589 0.00004 -0.00042 -0.00015 -0.00057 0.95532 D38 3.06950 0.00000 -0.00037 -0.00011 -0.00048 3.06902 D39 -1.04773 -0.00000 -0.00024 0.00021 -0.00003 -1.04776 D40 1.08160 -0.00000 -0.00026 0.00030 0.00004 1.08165 D41 -3.13781 0.00002 -0.00024 0.00019 -0.00005 -3.13786 D42 3.12192 -0.00001 -0.00022 0.00030 0.00008 3.12199 D43 -1.03194 -0.00001 -0.00025 0.00040 0.00015 -1.03179 D44 1.03183 0.00001 -0.00022 0.00028 0.00006 1.03189 D45 1.01551 -0.00002 -0.00032 0.00035 0.00003 1.01554 D46 -3.13834 -0.00002 -0.00034 0.00044 0.00011 -3.13824 D47 -1.07457 0.00000 -0.00032 0.00033 0.00001 -1.07456 D48 -0.01791 0.00005 -0.00061 0.00086 0.00025 -0.01766 D49 3.14021 0.00005 -0.00062 0.00076 0.00014 3.14035 D50 2.06555 -0.00002 -0.00055 0.00072 0.00017 2.06573 D51 -1.05951 -0.00003 -0.00057 0.00063 0.00006 -1.05944 D52 -2.11475 -0.00001 -0.00049 0.00074 0.00025 -2.11450 D53 1.04337 -0.00001 -0.00050 0.00065 0.00014 1.04351 D54 1.00270 0.00009 0.00009 0.00009 0.00018 1.00288 D55 3.09882 0.00009 0.00011 0.00010 0.00021 3.09903 D56 -1.09184 0.00008 0.00008 0.00003 0.00011 -1.09173 D57 -1.13653 -0.00009 0.00008 0.00015 0.00023 -1.13630 D58 0.95960 -0.00009 0.00010 0.00017 0.00027 0.95986 D59 3.05212 -0.00010 0.00007 0.00010 0.00017 3.05229 D60 3.08146 0.00002 0.00009 0.00022 0.00031 3.08177 D61 -1.10560 0.00002 0.00011 0.00023 0.00034 -1.10526 D62 0.98692 0.00000 0.00008 0.00017 0.00025 0.98717 D63 2.36179 -0.00000 0.00104 -0.00134 -0.00029 2.36150 D64 -0.80626 -0.00005 0.00058 -0.00100 -0.00042 -0.80668 D65 -1.77201 0.00002 0.00104 -0.00136 -0.00032 -1.77233 D66 1.34313 -0.00002 0.00058 -0.00103 -0.00045 1.34268 D67 0.30150 -0.00003 0.00103 -0.00139 -0.00036 0.30114 D68 -2.86655 -0.00007 0.00057 -0.00105 -0.00049 -2.86704 D69 -0.01337 0.00003 0.00045 -0.00008 0.00037 -0.01300 D70 -3.13815 0.00002 0.00030 -0.00011 0.00019 -3.13797 D71 3.10149 0.00000 0.00007 0.00001 0.00008 3.10157 D72 -0.02330 -0.00000 -0.00008 -0.00002 -0.00010 -0.02340 D73 2.86369 0.00000 -0.00063 0.00074 0.00011 2.86380 D74 -0.28038 0.00000 -0.00063 0.00079 0.00015 -0.28023 D75 -0.29558 0.00001 -0.00048 0.00078 0.00030 -0.29527 D76 2.84354 0.00001 -0.00048 0.00082 0.00035 2.84389 D77 3.12753 0.00000 -0.00002 0.00006 0.00003 3.12755 D78 -0.03451 0.00000 -0.00007 0.00017 0.00010 -0.03441 D79 -0.01162 -0.00000 -0.00002 0.00001 -0.00001 -0.01163 D80 3.10953 0.00000 -0.00007 0.00012 0.00006 3.10959 D81 -3.13066 -0.00000 0.00002 -0.00007 -0.00004 -3.13070 D82 0.00325 -0.00000 0.00004 -0.00010 -0.00006 0.00319 D83 0.00852 -0.00000 0.00002 -0.00003 -0.00000 0.00852 D84 -3.14076 0.00000 0.00004 -0.00006 -0.00002 -3.14078 D85 0.00637 0.00000 0.00002 0.00003 0.00005 0.00642 D86 3.13808 0.00000 -0.00002 0.00005 0.00003 3.13811 D87 -3.11502 -0.00000 0.00006 -0.00008 -0.00002 -3.11504 D88 0.01669 -0.00000 0.00002 -0.00006 -0.00004 0.01665 D89 3.14056 -0.00001 -0.00005 -0.00006 -0.00010 3.14046 D90 0.00211 -0.00000 -0.00001 -0.00006 -0.00007 0.00204 D91 0.00880 -0.00000 -0.00001 -0.00008 -0.00008 0.00872 D92 -3.12965 -0.00000 0.00003 -0.00008 -0.00005 -3.12970 D93 3.13958 0.00000 0.00005 0.00004 0.00009 3.13967 D94 0.00104 0.00000 0.00003 0.00004 0.00007 0.00111 D95 -0.00516 0.00000 0.00001 0.00005 0.00006 -0.00510 D96 3.13949 0.00000 -0.00001 0.00004 0.00004 3.13952 D97 -0.00023 -0.00000 -0.00002 -0.00000 -0.00002 -0.00025 D98 -3.13409 -0.00000 -0.00003 0.00003 -0.00000 -3.13409 D99 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D100 0.00443 -0.00000 -0.00002 0.00003 0.00002 0.00445 D101 -3.12659 -0.00000 0.00002 -0.00004 -0.00003 -3.12662 D102 0.01155 0.00000 -0.00005 0.00011 0.00007 0.01162 D103 -0.00061 0.00000 0.00003 0.00004 0.00008 -0.00054 D104 3.13753 0.00001 -0.00003 0.00020 0.00017 3.13770 D105 -0.01330 0.00001 -0.00008 0.00029 0.00020 -0.01310 D106 3.12634 -0.00000 -0.00000 0.00000 -0.00000 3.12634 D107 -3.13887 0.00001 -0.00011 0.00020 0.00010 -3.13877 D108 0.00078 -0.00000 -0.00002 -0.00009 -0.00011 0.00067 D109 -3.14133 0.00000 -0.00001 0.00001 -0.00000 -3.14133 D110 0.00013 -0.00000 -0.00003 0.00001 -0.00002 0.00011 D111 0.00375 -0.00000 0.00004 -0.00015 -0.00010 0.00365 D112 -3.13798 -0.00000 0.00003 -0.00015 -0.00012 -3.13810 D113 -3.14149 -0.00000 0.00000 -0.00003 -0.00003 -3.14152 D114 -0.00065 -0.00000 -0.00002 -0.00001 -0.00003 -0.00067 D115 0.00024 0.00000 0.00002 -0.00003 -0.00001 0.00023 D116 3.14109 -0.00000 -0.00000 -0.00001 -0.00001 3.14108 D117 -0.00010 -0.00000 -0.00001 -0.00001 -0.00002 -0.00012 D118 -3.14068 -0.00000 0.00001 -0.00004 -0.00004 -3.14071 D119 -3.14093 -0.00000 0.00001 -0.00003 -0.00002 -3.14095 D120 0.00167 -0.00000 0.00002 -0.00006 -0.00004 0.00164 D121 3.13925 -0.00001 0.00009 -0.00021 -0.00012 3.13913 D122 -0.00043 0.00000 0.00001 0.00007 0.00008 -0.00034 D123 -0.00333 -0.00001 0.00008 -0.00018 -0.00010 -0.00343 D124 3.14018 0.00001 -0.00000 0.00010 0.00010 3.14028 Item Value Threshold Converged? Maximum Force 0.000266 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.003143 0.000006 NO RMS Displacement 0.000589 0.000004 NO Predicted change in Energy=-2.854836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965354 7.971199 6.688020 2 9 0 -2.017099 10.805869 2.790383 3 9 0 2.371549 9.381059 -0.058940 4 8 0 1.082967 8.431916 4.456970 5 7 0 1.114255 11.196246 5.102643 6 7 0 2.095802 10.923412 5.988610 7 7 0 2.725207 12.593922 4.596809 8 7 0 -0.485677 7.382213 6.488925 9 7 0 3.764088 4.213066 11.982816 10 6 0 3.035502 11.786270 5.643657 11 6 0 1.508249 12.189495 4.282319 12 6 0 -0.113966 10.436624 5.105160 13 6 0 -0.057177 9.195632 4.170894 14 6 0 -1.351565 8.336535 4.370780 15 6 0 -1.359283 7.109907 3.449013 16 6 0 -1.471144 7.890089 5.802131 17 6 0 -2.182485 7.276847 8.047542 18 6 0 -0.861269 7.034922 7.768931 19 6 0 2.982799 4.696231 11.269975 20 6 0 0.127278 6.443948 8.681826 21 6 0 -0.104709 6.381599 10.063777 22 6 0 0.825423 5.807880 10.914936 23 6 0 2.019522 5.287975 10.394767 24 6 0 2.266779 5.353705 9.016921 25 6 0 1.327346 5.926779 8.173858 26 6 0 0.058479 9.650491 2.720017 27 6 0 1.176213 9.301684 1.960378 28 6 0 1.285039 9.732792 0.646704 29 6 0 0.313038 10.512347 0.038258 30 6 0 -0.806641 10.868090 0.783681 31 6 0 -0.912892 10.436239 2.095852 32 1 0 3.977479 11.837995 6.172807 33 1 0 0.883850 12.581786 3.491681 34 1 0 0.925193 8.008923 5.322612 35 1 0 -2.214218 8.966089 4.134548 36 1 0 -2.732229 7.066993 8.953716 37 1 0 -1.012685 6.801911 10.484119 38 1 0 0.639329 5.766779 11.982789 39 1 0 3.191367 4.953216 8.615007 40 1 0 1.514574 5.971849 7.106885 41 1 0 1.955675 8.696414 2.405857 42 1 0 0.433274 10.830888 -0.991049 43 1 0 -1.599279 11.475418 0.360571 44 1 0 -0.937511 11.092424 4.816854 45 1 0 -0.270898 10.111833 6.135346 46 1 0 -0.471649 6.499090 3.628184 47 1 0 -2.247551 6.499602 3.632144 48 1 0 -1.364357 7.416820 2.400273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911834 0.000000 3 F 8.717323 5.423003 0.000000 4 O 4.645294 4.245418 4.791113 0.000000 5 N 5.436687 3.912074 5.614057 2.838906 0.000000 6 N 5.900850 5.211375 6.247220 3.095045 1.350115 7 N 7.623990 5.380500 5.667765 4.476471 2.191924 8 N 2.556432 5.267437 7.418468 2.773331 4.362156 9 N 9.351140 12.703857 13.177678 9.034681 10.154959 10 C 7.187193 5.884823 6.224587 4.058609 2.081349 11 C 6.602617 4.070427 5.242054 3.785600 1.347111 12 C 4.088298 3.019346 5.827515 2.423149 1.444147 13 C 4.036417 2.887900 4.881043 1.401795 2.498573 14 C 2.847347 3.006360 5.880054 2.437924 3.846276 15 C 3.716512 3.811384 5.602051 2.954365 5.054805 16 C 1.738978 4.227347 7.165294 2.937094 4.254908 17 C 1.715607 6.333961 9.533204 4.988945 5.907843 18 C 2.544043 6.351529 8.788119 4.086653 5.322443 19 C 8.191475 11.585773 12.274590 7.998859 9.153012 20 C 3.983985 7.637658 9.490225 4.766002 6.030673 21 C 4.701687 8.725461 10.844262 6.086925 7.019940 22 C 6.075916 9.953300 11.644057 6.975472 7.930993 23 C 6.766731 10.225855 11.231974 6.783725 7.983341 24 C 6.296847 9.319200 9.929845 5.627606 7.126372 25 C 4.981430 7.998289 8.988958 4.488952 6.102872 26 C 5.263900 2.376526 3.625671 2.356164 3.030005 27 C 6.424436 3.626116 2.347930 2.645404 3.669746 28 C 7.593850 4.080560 1.342443 4.031282 4.693214 29 C 7.837386 3.617995 2.350899 4.944289 5.172781 30 C 6.921940 2.344341 3.608624 4.795688 4.738245 31 C 5.601521 1.355830 4.067442 3.684514 3.705095 32 H 7.963698 6.959960 6.888411 4.787866 3.123322 33 H 6.803710 3.472925 5.006476 4.265307 2.137290 34 H 4.123363 4.784577 5.738973 0.976295 3.200494 35 H 2.841519 2.287013 6.227905 3.355701 4.121837 36 H 2.450574 7.244120 10.612795 6.053054 6.832052 37 H 4.426118 8.731214 11.369307 6.585985 7.265971 38 H 6.774052 10.814313 12.691212 7.996107 8.777305 39 H 7.122269 9.762577 9.773190 5.816869 7.458318 40 H 4.923678 7.380559 7.981614 3.641464 5.609952 41 H 6.563489 4.514487 2.591701 2.244692 3.772241 42 H 8.871110 4.506016 2.593789 5.988161 6.142500 43 H 7.360864 2.554771 4.508858 5.765226 5.470690 44 H 4.165988 2.313917 6.136124 3.360082 2.074174 45 H 3.485378 3.836624 6.773901 2.733499 2.039871 46 H 4.212870 4.651738 5.475802 2.615251 5.172271 47 H 3.466875 4.393814 6.577460 3.937833 5.960082 48 H 4.610347 3.473313 4.884973 3.354076 5.265965 6 7 8 9 10 6 N 0.000000 7 N 2.263596 0.000000 8 N 4.410718 6.407167 0.000000 9 N 9.151088 11.219229 7.634581 0.000000 10 C 1.321573 1.358114 5.701658 9.902989 0.000000 11 C 2.204454 1.320399 5.652859 11.314146 2.085267 12 C 2.429099 3.601841 3.373781 10.053563 3.468527 13 C 3.305243 4.412645 2.974117 10.022682 4.294776 14 C 4.603655 5.898856 2.479320 10.055644 5.724268 15 C 5.738465 6.933608 3.174650 10.366600 6.782254 16 C 4.686035 6.417804 1.304136 8.895449 5.959463 17 C 5.986683 8.016500 2.306414 7.761112 7.303489 18 C 5.199438 7.336733 1.378440 6.863937 6.502071 19 C 8.213243 10.342679 6.488703 1.162756 9.051347 20 C 5.585167 7.826799 2.462696 5.394418 6.799165 21 C 6.486701 8.745806 3.731747 4.832477 7.655643 22 C 7.214652 9.464579 4.877200 3.509922 8.271153 23 C 7.153892 9.353671 5.090918 2.592458 8.113760 24 C 6.342045 8.495192 4.252250 3.512765 7.303954 25 C 5.507464 7.694159 2.871296 4.835564 6.607068 26 C 4.056441 4.392901 4.432365 11.362067 4.687419 27 C 4.438727 4.493215 5.191723 11.534314 4.816292 28 C 5.532709 5.085615 6.541575 12.849921 5.678946 29 C 6.225264 5.561645 7.214346 13.937831 6.360439 30 C 5.959742 5.476531 6.693592 13.805852 6.262946 31 C 4.944001 4.913873 5.367372 12.583882 5.477164 32 H 2.100262 2.150204 6.314561 9.588602 1.081663 33 H 3.233216 2.147569 6.155862 12.265016 3.145386 34 H 3.210627 4.978861 1.934840 8.174727 4.338759 35 H 5.083791 6.145956 3.322590 10.951103 6.147389 36 H 6.853736 8.905795 3.349859 7.715081 8.154434 37 H 6.845367 9.065298 4.071371 5.636113 8.041251 38 H 8.040047 10.271975 5.835907 3.489720 9.064244 39 H 6.613732 8.645438 4.892944 3.495421 7.452774 40 H 5.109436 7.184564 2.524283 5.650516 6.185608 41 H 4.220814 4.536851 4.935460 10.727950 4.603975 42 H 7.175528 6.291693 8.287812 14.940249 7.190526 43 H 6.755232 6.156130 7.453265 14.716794 7.034829 44 H 3.256158 3.964646 4.094587 10.990068 4.117021 45 H 2.506284 4.183839 2.760792 9.234147 3.738687 46 H 5.633652 6.950187 2.993984 9.641952 6.657065 47 H 6.632325 7.924622 3.470505 10.540482 7.739877 48 H 6.094674 6.953538 4.182147 11.330936 6.997885 11 12 13 14 15 11 C 0.000000 12 C 2.526105 0.000000 13 C 3.380264 1.554394 0.000000 14 C 4.799131 2.545847 1.566347 0.000000 15 C 5.892313 3.919271 2.562585 1.534383 0.000000 16 C 5.447156 2.968592 2.522832 1.504120 2.481605 17 C 7.206423 4.787543 4.819447 3.915602 4.674612 18 C 6.658882 4.384713 4.273302 3.671786 4.349176 19 C 10.351360 8.974799 8.937730 8.923980 9.265363 20 C 7.367093 5.365837 5.287183 4.934975 5.480484 21 C 8.352159 6.405560 6.530476 6.147084 6.771964 22 C 9.229457 7.487404 7.598549 7.345702 7.887218 23 C 9.233331 7.683768 7.636691 7.546281 7.935947 24 C 8.349842 6.841483 6.606449 6.601236 6.872712 25 C 7.375528 5.642073 5.350330 5.238978 5.562547 26 C 3.314991 2.517271 1.524899 2.537661 2.999342 27 C 3.720364 3.583616 2.533550 3.623702 3.667241 28 C 4.393507 4.725508 3.809199 4.771788 4.660998 29 C 4.717351 5.085426 4.353099 5.125993 5.099657 30 C 4.398328 4.397857 3.851237 4.424138 4.640404 31 C 3.703574 3.113554 2.564596 3.126738 3.618673 32 H 3.129632 4.454620 5.221895 6.626178 7.632489 33 H 1.081144 2.863682 3.579511 4.877710 5.913960 34 H 4.347339 2.649693 1.923483 2.489366 3.088274 35 H 4.926352 2.741463 2.169525 1.093761 2.155524 36 H 8.126724 5.746399 5.878980 4.951896 5.673498 37 H 8.593224 6.553780 6.819070 6.312117 7.050369 38 H 10.064967 8.347256 8.559665 8.277076 8.867005 39 H 8.600512 7.301507 6.949911 7.078032 7.214376 40 H 6.829154 5.156865 4.635000 4.614408 4.788972 41 H 3.990352 3.820730 2.723260 3.863713 3.820226 42 H 5.550656 6.133407 5.436934 6.177108 6.064083 43 H 5.054378 5.079013 4.700432 5.098600 5.352921 44 H 2.733319 1.091522 2.188623 2.822295 4.231941 45 H 3.303900 1.091512 2.178112 2.726392 4.172832 46 H 6.060412 4.220612 2.781665 2.168388 1.092288 47 H 6.848624 4.714033 3.515191 2.173177 1.093174 48 H 5.879829 4.242535 2.829839 2.174612 1.092738 16 17 18 19 20 16 C 0.000000 17 C 2.433915 0.000000 18 C 2.229699 1.371773 0.000000 19 C 7.741812 6.612399 5.701197 0.000000 20 C 3.597071 2.535950 1.469645 4.231670 0.000000 21 C 4.722744 3.030483 2.503105 3.718613 1.402673 22 C 5.979179 4.407644 3.774640 2.452772 2.424616 23 C 6.328353 5.207873 4.271510 1.429704 2.801968 24 C 5.544384 4.943089 3.764128 2.453815 2.424538 25 C 4.160676 3.762653 2.486360 3.720311 1.402020 26 C 3.864995 6.248090 5.760093 10.305248 6.769773 27 C 4.874440 7.241159 6.559637 10.542417 7.378671 28 C 6.129480 8.533920 7.912727 11.878687 8.759001 29 C 6.578888 8.991369 8.557732 12.926960 9.554980 30 C 5.873236 8.219103 7.968054 12.744178 9.100876 31 C 4.531118 6.856839 6.614790 11.501680 7.771448 32 H 6.738758 7.890745 7.002186 8.830363 7.086252 33 H 5.735520 7.635486 7.218588 11.273394 8.073603 34 H 2.446731 4.197480 3.181918 7.111877 3.790796 35 H 2.119143 4.262166 4.332275 9.805865 5.702766 36 H 3.492894 1.080467 2.214776 6.606596 2.939199 37 H 4.828594 2.744249 2.729371 4.584251 2.162386 38 H 6.867538 5.072387 4.649364 2.673206 3.408388 39 H 6.186800 5.882139 4.633919 2.675518 3.408135 40 H 3.781077 4.031886 2.685715 4.595020 2.151258 41 H 4.891618 7.139198 6.281584 9.779010 6.914075 42 H 7.643455 10.058306 9.634440 13.945135 10.625601 43 H 6.517789 8.778248 8.668705 13.637005 9.876233 44 H 3.392710 5.152274 5.018355 9.895599 6.138413 45 H 2.547110 3.917627 3.533344 8.141235 4.482911 46 H 2.767655 4.802352 4.193412 8.577906 5.089308 47 H 2.691674 4.483758 4.395606 9.431075 5.580520 48 H 3.436281 5.707939 5.405685 10.245535 6.529117 21 22 23 24 25 21 C 0.000000 22 C 1.385197 0.000000 23 C 2.412037 1.402408 0.000000 24 C 2.788625 2.426157 1.401397 0.000000 25 C 2.414423 2.789188 2.412388 1.386256 0.000000 26 C 8.040094 9.083532 9.043175 7.936622 6.724614 27 C 8.708200 9.618411 9.378696 8.159086 7.072493 28 C 10.091737 11.002398 10.738742 9.497408 8.434783 29 C 10.851204 11.861562 11.724479 10.537793 9.393840 30 C 10.331578 11.441665 11.467252 10.375000 9.142493 31 C 8.976698 10.110375 10.196845 9.156619 7.892785 32 H 7.847049 8.293704 8.035005 7.284332 6.780109 33 H 9.089115 10.049573 10.106533 9.202496 8.149146 34 H 5.117375 6.010709 5.858998 4.743201 3.553400 35 H 6.803335 8.073868 8.404963 7.547597 6.172204 36 H 2.933575 4.253073 5.274530 5.284830 4.288172 37 H 1.085251 2.133622 3.390319 3.873610 3.402780 38 H 2.148069 1.084727 2.157777 3.408166 3.873877 39 H 3.873413 3.408491 2.157042 1.084799 2.148723 40 H 3.396054 3.873379 3.396001 2.143865 1.084213 41 H 8.261192 9.056794 8.685863 7.414625 6.429270 42 H 11.928737 12.928142 12.762322 11.555118 10.432888 43 H 11.060422 12.222715 12.331474 11.285131 10.019979 44 H 7.100397 8.259597 8.576058 7.800060 6.563760 45 H 5.419856 6.524601 6.830688 6.114170 4.921848 46 H 6.447116 7.433500 7.311592 6.152186 4.922100 47 H 6.780236 7.934778 8.087584 7.119557 5.808199 48 H 7.835030 8.937746 8.938375 7.824425 6.542153 26 27 28 29 30 26 C 0.000000 27 C 1.395724 0.000000 28 C 2.410363 1.386880 0.000000 29 C 2.828325 2.430086 1.386614 0.000000 30 C 2.445481 2.787464 2.383861 1.391363 0.000000 31 C 1.396618 2.381160 2.725026 2.396328 1.385488 32 H 5.662640 5.659021 6.497609 7.267610 7.271258 33 H 3.141527 3.631725 4.046184 4.066267 3.623227 34 H 3.196786 3.610937 4.996532 5.879308 5.637020 35 H 2.763052 4.041616 4.999769 5.055445 4.102097 36 H 7.302159 8.317244 9.604758 10.031426 9.214429 37 H 8.339249 9.148459 10.518761 11.164268 10.520208 38 H 10.060793 10.641077 12.027179 12.856854 12.390893 39 H 8.162737 8.200860 9.485372 10.618348 10.597144 40 H 5.907388 6.139122 7.478724 8.486771 8.327312 41 H 2.146698 1.082758 2.149058 3.406081 3.870145 42 H 3.912265 3.406074 2.147918 1.084158 2.165280 43 H 3.412551 3.871415 3.381997 2.165259 1.084501 44 H 2.732745 3.979200 4.917162 4.973464 4.041527 45 H 3.462051 4.492307 5.717499 6.138067 5.431322 46 H 3.322217 3.653978 4.736243 5.441464 5.224135 47 H 4.009720 4.729548 5.643187 5.964457 5.410514 48 H 2.667580 3.193856 3.931670 4.239700 3.851712 31 32 33 34 35 31 C 0.000000 32 H 6.519372 0.000000 33 H 3.127298 4.160793 0.000000 34 H 4.436486 4.970017 4.925961 0.000000 35 H 2.830384 7.123163 4.804640 3.490496 0.000000 36 H 7.854433 8.690000 8.562873 5.239168 5.205697 37 H 9.142282 8.297668 9.268117 5.643882 6.815012 38 H 11.043766 9.042058 10.890502 7.033270 8.942773 39 H 9.455573 7.347278 9.474607 5.031177 8.086903 40 H 7.136793 6.430402 7.560342 2.771402 5.630643 41 H 3.369238 5.305386 4.174198 3.168911 4.522068 42 H 3.390703 8.055835 4.833583 6.933094 6.062873 43 H 2.135935 8.063112 4.146544 6.558308 4.573597 44 H 2.799114 5.152826 2.700304 3.637779 2.572319 45 H 4.103036 4.585820 3.797772 2.552137 3.015363 46 H 4.247809 7.400929 6.233394 2.664929 3.062520 47 H 4.431548 8.585127 6.842395 3.898979 2.517355 48 H 3.068124 7.893922 5.737811 3.759347 2.475925 36 37 38 39 40 36 H 0.000000 37 H 2.317160 0.000000 38 H 4.715214 2.458996 0.000000 39 H 6.298552 4.958357 4.303108 0.000000 40 H 4.758725 4.299041 4.958079 2.474607 0.000000 41 H 8.216198 8.812413 10.101146 7.354727 5.451375 42 H 11.094398 12.247568 13.928680 11.594412 9.505577 43 H 9.724193 11.165661 13.140619 11.559633 9.246518 44 H 6.044728 7.108589 9.066397 8.316458 6.121867 45 H 4.824149 5.515221 7.341703 6.689344 4.612078 46 H 5.813263 6.883913 8.459904 6.377759 4.040349 47 H 5.373637 6.968920 8.865911 7.536714 5.148391 48 H 6.703810 8.114823 9.927840 8.089925 5.703366 41 42 43 44 45 41 H 0.000000 42 H 4.290997 0.000000 43 H 4.954165 2.524592 0.000000 44 H 4.463664 5.973206 4.521402 0.000000 45 H 4.568383 7.197110 6.080459 1.773232 0.000000 46 H 3.494885 6.396926 6.059099 4.767460 4.402053 47 H 4.898660 6.879009 5.990175 4.920748 4.818858 48 H 3.558091 5.136964 4.548383 4.419516 4.733869 46 47 48 46 H 0.000000 47 H 1.775907 0.000000 48 H 1.773957 1.771673 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300978 0.0722945 0.0655067 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7342689443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000093 0.000064 -0.000074 Rot= 1.000000 -0.000003 0.000001 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2958 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2815 2695. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037373 A.U. after 7 cycles NFock= 7 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 -0.000021289 -0.000018111 -0.000000877 2 9 0.000002076 0.000017072 -0.000021145 3 9 0.000037795 -0.000011664 -0.000019384 4 8 0.000021482 0.000001295 0.000022860 5 7 0.000019956 0.000054864 -0.000007183 6 7 0.000022622 -0.000010487 0.000025812 7 7 0.000035075 0.000032899 -0.000008789 8 7 -0.000085127 -0.000078561 0.000034095 9 7 0.000031971 0.000014564 0.000011285 10 6 -0.000030695 -0.000011707 -0.000007417 11 6 -0.000006270 -0.000004020 -0.000010330 12 6 -0.000027720 -0.000017328 0.000020392 13 6 0.000006347 0.000022996 -0.000042177 14 6 -0.000041881 -0.000031530 0.000033815 15 6 0.000001957 0.000000460 -0.000001627 16 6 0.000025805 -0.000000994 0.000005507 17 6 -0.000007982 0.000019921 0.000002051 18 6 -0.000002862 -0.000007867 -0.000013447 19 6 -0.000051491 -0.000034549 -0.000010868 20 6 -0.000004633 -0.000001368 0.000002304 21 6 -0.000009260 0.000001487 -0.000004092 22 6 0.000015291 -0.000007662 0.000021305 23 6 0.000007737 0.000022591 -0.000004655 24 6 0.000019884 -0.000006431 0.000003480 25 6 -0.000000815 -0.000003126 -0.000007208 26 6 -0.000027199 0.000024708 -0.000002484 27 6 0.000000212 0.000006147 -0.000004503 28 6 -0.000028863 0.000010962 0.000029802 29 6 -0.000006781 0.000000708 -0.000002960 30 6 0.000001770 0.000002090 -0.000004709 31 6 0.000008009 -0.000028496 0.000007889 32 1 -0.000003324 0.000000666 -0.000000536 33 1 0.000009981 0.000012452 0.000008591 34 1 0.000093910 0.000035323 -0.000034628 35 1 0.000000156 -0.000023667 0.000003094 36 1 0.000000321 0.000003058 -0.000000355 37 1 0.000001452 -0.000006901 -0.000000174 38 1 -0.000002386 0.000000640 -0.000004415 39 1 -0.000003726 0.000002559 -0.000000835 40 1 -0.000003611 0.000003220 0.000004981 41 1 0.000003931 -0.000002321 -0.000008711 42 1 0.000000407 0.000002424 -0.000001242 43 1 0.000003416 -0.000000010 0.000001172 44 1 0.000006403 0.000007786 0.000007100 45 1 0.000008058 0.000012393 -0.000020068 46 1 -0.000014031 -0.000008882 -0.000009446 47 1 -0.000004509 0.000003762 0.000002237 48 1 -0.000001570 -0.000001364 0.000006492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093910 RMS 0.000020728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227430 RMS 0.000036387 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= -2.61D-07 DEPred=-2.85D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 3.42D-03 DXMaxT set to 5.56D-02 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00247 0.00306 0.00316 0.00757 0.00938 Eigenvalues --- 0.01079 0.01161 0.01300 0.01553 0.01627 Eigenvalues --- 0.01791 0.01822 0.02037 0.02067 0.02069 Eigenvalues --- 0.02129 0.02138 0.02153 0.02172 0.02173 Eigenvalues --- 0.02174 0.02201 0.02204 0.02210 0.02218 Eigenvalues --- 0.02228 0.02236 0.02244 0.02255 0.02260 Eigenvalues --- 0.02332 0.02390 0.02489 0.02504 0.02659 Eigenvalues --- 0.03055 0.04149 0.04482 0.05019 0.05227 Eigenvalues --- 0.05450 0.05572 0.05610 0.05745 0.05973 Eigenvalues --- 0.06990 0.07863 0.08265 0.09606 0.12684 Eigenvalues --- 0.14368 0.15716 0.15930 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16018 0.16052 0.16237 0.16973 Eigenvalues --- 0.18862 0.19250 0.20259 0.22029 0.22113 Eigenvalues --- 0.22330 0.22864 0.23319 0.23459 0.23640 Eigenvalues --- 0.23813 0.23900 0.24601 0.24882 0.24991 Eigenvalues --- 0.24998 0.25011 0.25129 0.25237 0.25803 Eigenvalues --- 0.26915 0.27648 0.29029 0.29365 0.30274 Eigenvalues --- 0.30825 0.31809 0.33295 0.34432 0.34474 Eigenvalues --- 0.34516 0.34592 0.34635 0.34798 0.35324 Eigenvalues --- 0.35413 0.35422 0.35451 0.35485 0.35490 Eigenvalues --- 0.35650 0.35779 0.35842 0.35893 0.36000 Eigenvalues --- 0.38087 0.38994 0.40909 0.41615 0.42337 Eigenvalues --- 0.42877 0.43341 0.45323 0.45402 0.45623 Eigenvalues --- 0.46616 0.46773 0.46864 0.47420 0.47538 Eigenvalues --- 0.47630 0.47988 0.48590 0.50054 0.52020 Eigenvalues --- 0.52679 0.53665 0.54080 0.56349 0.59133 Eigenvalues --- 0.63050 0.63533 1.25966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.14443043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44037 0.53444 -0.02826 -0.62435 -0.74252 RFO-DIIS coefs: 0.15766 0.30550 0.02254 -0.01618 -0.04921 Iteration 1 RMS(Cart)= 0.00518634 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000647 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 3.28619 0.00003 -0.00009 0.00011 0.00002 3.28621 R2 3.24203 -0.00002 0.00004 -0.00012 -0.00008 3.24195 R3 2.56215 -0.00001 0.00009 -0.00008 0.00002 2.56216 R4 2.53685 0.00004 -0.00027 0.00032 0.00005 2.53690 R5 2.64901 0.00007 -0.00041 0.00058 0.00018 2.64919 R6 1.84493 -0.00006 0.00005 -0.00021 -0.00016 1.84477 R7 2.55135 0.00002 -0.00006 0.00009 0.00003 2.55137 R8 2.54567 0.00003 0.00014 -0.00006 0.00008 2.54575 R9 2.72904 0.00008 -0.00018 0.00034 0.00015 2.72920 R10 2.49741 -0.00001 0.00002 -0.00002 0.00000 2.49741 R11 2.56646 0.00001 0.00003 -0.00004 -0.00001 2.56645 R12 2.49519 0.00002 -0.00011 0.00015 0.00004 2.49524 R13 2.46446 -0.00000 0.00015 -0.00018 -0.00003 2.46443 R14 2.60487 0.00001 0.00008 -0.00016 -0.00007 2.60480 R15 2.19729 0.00002 0.00001 0.00000 0.00001 2.19730 R16 2.04405 -0.00000 0.00001 -0.00001 0.00000 2.04405 R17 2.04307 -0.00001 -0.00001 0.00001 -0.00001 2.04306 R18 2.93738 0.00006 0.00027 -0.00013 0.00014 2.93752 R19 2.06268 -0.00000 -0.00005 0.00004 -0.00001 2.06267 R20 2.06266 -0.00002 -0.00007 0.00008 0.00001 2.06267 R21 2.95997 0.00022 0.00054 -0.00007 0.00048 2.96044 R22 2.88164 0.00003 0.00005 0.00027 0.00032 2.88196 R23 2.89956 0.00000 -0.00004 0.00006 0.00002 2.89958 R24 2.84238 0.00008 0.00035 -0.00045 -0.00009 2.84228 R25 2.06691 -0.00001 -0.00011 0.00009 -0.00002 2.06689 R26 2.06412 -0.00001 -0.00000 -0.00001 -0.00001 2.06411 R27 2.06580 0.00000 -0.00008 0.00009 0.00001 2.06581 R28 2.06498 -0.00001 0.00008 -0.00012 -0.00005 2.06493 R29 2.59228 -0.00000 -0.00006 0.00013 0.00007 2.59234 R30 2.04179 -0.00000 0.00002 -0.00003 -0.00000 2.04178 R31 2.77723 0.00001 0.00000 0.00001 0.00002 2.77724 R32 2.70175 -0.00000 -0.00014 0.00015 0.00001 2.70176 R33 2.65067 0.00001 0.00014 -0.00015 -0.00001 2.65066 R34 2.64943 0.00000 0.00021 -0.00025 -0.00004 2.64939 R35 2.61764 0.00001 -0.00016 0.00020 0.00004 2.61768 R36 2.05083 -0.00000 -0.00001 0.00000 -0.00001 2.05082 R37 2.65017 -0.00000 0.00021 -0.00024 -0.00003 2.65014 R38 2.04984 -0.00000 0.00004 -0.00005 -0.00001 2.04982 R39 2.64826 0.00000 0.00009 -0.00010 -0.00001 2.64824 R40 2.61964 0.00001 -0.00013 0.00017 0.00004 2.61968 R41 2.04997 -0.00000 0.00006 -0.00008 -0.00001 2.04996 R42 2.04886 -0.00001 -0.00000 -0.00001 -0.00001 2.04885 R43 2.63754 0.00001 -0.00002 0.00007 0.00005 2.63759 R44 2.63923 0.00000 0.00000 0.00004 0.00005 2.63927 R45 2.62082 -0.00001 0.00011 -0.00012 -0.00001 2.62081 R46 2.04612 0.00000 0.00003 -0.00005 -0.00002 2.04610 R47 2.62032 -0.00000 0.00010 -0.00014 -0.00003 2.62029 R48 2.62929 -0.00001 -0.00005 0.00003 -0.00002 2.62928 R49 2.04876 0.00000 0.00003 -0.00003 0.00000 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0.00007 0.00354 D25 3.13626 -0.00000 0.00035 -0.00029 0.00006 3.13632 D26 -0.00738 -0.00002 -0.00043 -0.00027 -0.00070 -0.00808 D27 -3.12455 0.00002 -0.00031 0.00091 0.00060 -3.12395 D28 0.01330 0.00000 0.00053 -0.00078 -0.00025 0.01305 D29 3.13948 0.00000 0.00013 0.00001 0.00014 3.13962 D30 0.90140 -0.00005 0.00095 0.00046 0.00141 0.90281 D31 3.01823 0.00006 0.00169 0.00022 0.00191 3.02014 D32 -1.15125 0.00001 0.00138 0.00034 0.00172 -1.14954 D33 3.03415 -0.00005 0.00100 0.00029 0.00130 3.03544 D34 -1.13221 0.00006 0.00174 0.00005 0.00180 -1.13042 D35 0.98149 0.00000 0.00144 0.00017 0.00161 0.98310 D36 -1.16151 -0.00005 0.00061 0.00064 0.00125 -1.16025 D37 0.95532 0.00006 0.00135 0.00040 0.00175 0.95707 D38 3.06902 0.00001 0.00104 0.00052 0.00156 3.07059 D39 -1.04776 0.00001 0.00031 -0.00024 0.00007 -1.04769 D40 1.08165 -0.00000 0.00092 -0.00036 0.00056 1.08220 D41 -3.13786 0.00003 0.00083 -0.00041 0.00043 -3.13743 D42 3.12199 -0.00001 -0.00062 0.00069 0.00008 3.12207 D43 -1.03179 -0.00002 -0.00001 0.00058 0.00056 -1.03122 D44 1.03189 0.00001 -0.00009 0.00053 0.00043 1.03232 D45 1.01554 -0.00001 -0.00007 0.00026 0.00019 1.01573 D46 -3.13824 -0.00002 0.00054 0.00014 0.00068 -3.13756 D47 -1.07456 0.00001 0.00046 0.00009 0.00055 -1.07401 D48 -0.01766 0.00004 0.00052 0.00034 0.00086 -0.01680 D49 3.14035 0.00004 0.00018 0.00072 0.00090 3.14125 D50 2.06573 -0.00002 0.00060 -0.00020 0.00040 2.06613 D51 -1.05944 -0.00002 0.00027 0.00017 0.00044 -1.05900 D52 -2.11450 -0.00002 0.00058 -0.00020 0.00038 -2.11412 D53 1.04351 -0.00002 0.00025 0.00017 0.00042 1.04393 D54 1.00288 0.00009 0.00042 0.00030 0.00072 1.00360 D55 3.09903 0.00009 0.00048 0.00021 0.00069 3.09972 D56 -1.09173 0.00009 0.00060 -0.00003 0.00057 -1.09115 D57 -1.13630 -0.00009 -0.00009 -0.00035 -0.00044 -1.13674 D58 0.95986 -0.00009 -0.00003 -0.00045 -0.00048 0.95938 D59 3.05229 -0.00010 0.00009 -0.00068 -0.00059 3.05170 D60 3.08177 0.00001 0.00007 0.00018 0.00026 3.08203 D61 -1.10526 0.00001 0.00013 0.00009 0.00022 -1.10504 D62 0.98717 0.00000 0.00025 -0.00015 0.00011 0.98727 D63 2.36150 -0.00001 -0.00277 -0.00010 -0.00287 2.35862 D64 -0.80668 -0.00005 -0.00291 -0.00138 -0.00429 -0.81097 D65 -1.77233 0.00002 -0.00279 0.00071 -0.00208 -1.77441 D66 1.34268 -0.00002 -0.00293 -0.00056 -0.00349 1.33919 D67 0.30114 -0.00003 -0.00292 0.00022 -0.00270 0.29844 D68 -2.86704 -0.00007 -0.00305 -0.00106 -0.00411 -2.87115 D69 -0.01300 0.00001 -0.00038 0.00146 0.00107 -0.01192 D70 -3.13797 0.00001 0.00005 0.00060 0.00066 -3.13731 D71 3.10157 0.00000 -0.00048 0.00081 0.00033 3.10190 D72 -0.02340 0.00000 -0.00005 -0.00004 -0.00009 -0.02349 D73 2.86380 0.00001 0.00103 -0.00017 0.00085 2.86465 D74 -0.28023 0.00001 0.00094 -0.00001 0.00093 -0.27930 D75 -0.29527 0.00001 0.00057 0.00072 0.00129 -0.29398 D76 2.84389 0.00001 0.00048 0.00089 0.00137 2.84526 D77 3.12755 0.00000 -0.00009 0.00018 0.00008 3.12764 D78 -0.03441 0.00000 -0.00001 0.00016 0.00015 -0.03426 D79 -0.01163 0.00000 -0.00000 0.00001 0.00001 -0.01162 D80 3.10959 0.00000 0.00008 -0.00000 0.00008 3.10966 D81 -3.13070 -0.00000 0.00008 -0.00018 -0.00011 -3.13080 D82 0.00319 0.00000 -0.00007 0.00012 0.00005 0.00324 D83 0.00852 -0.00000 -0.00001 -0.00002 -0.00003 0.00849 D84 -3.14078 0.00000 -0.00016 0.00028 0.00013 -3.14065 D85 0.00642 -0.00000 -0.00001 0.00003 0.00001 0.00643 D86 3.13811 0.00000 0.00010 -0.00008 0.00001 3.13812 D87 -3.11504 -0.00000 -0.00010 0.00005 -0.00005 -3.11509 D88 0.01665 -0.00000 0.00002 -0.00006 -0.00005 0.01660 D89 3.14046 0.00000 0.00019 -0.00023 -0.00003 3.14043 D90 0.00204 0.00000 0.00005 -0.00006 -0.00002 0.00202 D91 0.00872 0.00000 0.00008 -0.00012 -0.00004 0.00868 D92 -3.12970 -0.00000 -0.00006 0.00005 -0.00002 -3.12972 D93 3.13967 -0.00000 -0.00021 0.00022 0.00001 3.13968 D94 0.00111 -0.00000 -0.00011 0.00008 -0.00003 0.00108 D95 -0.00510 -0.00000 -0.00006 0.00006 -0.00001 -0.00511 D96 3.13952 -0.00000 0.00004 -0.00009 -0.00005 3.13948 D97 -0.00025 0.00000 0.00005 -0.00002 0.00003 -0.00022 D98 -3.13409 -0.00000 0.00019 -0.00032 -0.00013 -3.13422 D99 3.13829 0.00000 -0.00006 0.00013 0.00007 3.13836 D100 0.00445 -0.00000 0.00009 -0.00017 -0.00009 0.00436 D101 -3.12662 -0.00000 -0.00012 0.00007 -0.00005 -3.12667 D102 0.01162 -0.00000 -0.00007 0.00008 0.00002 0.01164 D103 -0.00054 0.00000 0.00019 -0.00028 -0.00009 -0.00062 D104 3.13770 0.00000 0.00025 -0.00027 -0.00002 3.13768 D105 -0.01310 0.00001 0.00033 -0.00012 0.00021 -0.01289 D106 3.12634 0.00000 -0.00005 0.00012 0.00007 3.12641 D107 -3.13877 0.00000 0.00001 0.00025 0.00025 -3.13852 D108 0.00067 -0.00000 -0.00038 0.00049 0.00011 0.00078 D109 -3.14133 -0.00000 0.00000 0.00003 0.00003 -3.14130 D110 0.00011 -0.00000 0.00013 -0.00017 -0.00004 0.00007 D111 0.00365 -0.00000 -0.00005 0.00001 -0.00004 0.00361 D112 -3.13810 -0.00000 0.00008 -0.00018 -0.00011 -3.13820 D113 -3.14152 0.00000 -0.00015 0.00023 0.00007 -3.14144 D114 -0.00067 -0.00000 0.00004 -0.00010 -0.00007 -0.00074 D115 0.00023 0.00000 -0.00028 0.00042 0.00014 0.00037 D116 3.14108 -0.00000 -0.00009 0.00009 -0.00000 3.14107 D117 -0.00012 -0.00000 0.00011 -0.00022 -0.00011 -0.00023 D118 -3.14071 -0.00000 0.00015 -0.00031 -0.00016 -3.14087 D119 -3.14095 0.00000 -0.00009 0.00012 0.00003 -3.14092 D120 0.00164 -0.00000 -0.00004 0.00003 -0.00001 0.00162 D121 3.13913 -0.00000 -0.00015 -0.00000 -0.00015 3.13898 D122 -0.00034 0.00000 0.00023 -0.00024 -0.00001 -0.00036 D123 -0.00343 -0.00000 -0.00019 0.00009 -0.00011 -0.00354 D124 3.14028 0.00000 0.00018 -0.00015 0.00003 3.14031 Item Value Threshold Converged? Maximum Force 0.000227 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.023729 0.000006 NO RMS Displacement 0.005188 0.000004 NO Predicted change in Energy=-1.071092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962718 7.975498 6.689839 2 9 0 -2.016969 10.805180 2.789999 3 9 0 2.371416 9.380701 -0.059936 4 8 0 1.086737 8.435599 4.457683 5 7 0 1.113719 11.201585 5.099150 6 7 0 2.098036 10.931285 5.982839 7 7 0 2.719935 12.603540 4.589803 8 7 0 -0.484317 7.380747 6.490716 9 7 0 3.759392 4.202633 11.983776 10 6 0 3.034794 11.796482 5.635739 11 6 0 1.503281 12.196005 4.278062 12 6 0 -0.112759 10.439011 5.104635 13 6 0 -0.054915 9.197170 4.171439 14 6 0 -1.348410 8.336548 4.372524 15 6 0 -1.355298 7.108920 3.452068 16 6 0 -1.468565 7.891219 5.804124 17 6 0 -2.181141 7.280469 8.049708 18 6 0 -0.860679 7.034634 7.770773 19 6 0 2.978263 4.686751 11.271398 20 6 0 0.126488 6.441221 8.683593 21 6 0 -0.105787 6.378686 10.065484 22 6 0 0.823108 5.802747 10.916528 23 6 0 2.016254 5.280748 10.396311 24 6 0 2.263804 5.346626 9.018532 25 6 0 1.325590 5.921915 8.175584 26 6 0 0.059416 9.650965 2.719948 27 6 0 1.177058 9.302388 1.960020 28 6 0 1.284932 9.732276 0.645875 29 6 0 0.311999 10.510379 0.037102 30 6 0 -0.807542 10.866008 0.782771 31 6 0 -0.912826 10.435396 2.095430 32 1 0 3.977864 11.850552 6.162704 33 1 0 0.876097 12.586857 3.488924 34 1 0 0.931504 8.013016 5.323888 35 1 0 -2.211592 8.965059 4.135506 36 1 0 -2.731257 7.072533 8.956097 37 1 0 -1.013015 6.800535 10.485894 38 1 0 0.636786 5.761511 11.984330 39 1 0 3.187676 4.944558 8.616570 40 1 0 1.513037 5.967242 7.108668 41 1 0 1.957246 8.698158 2.405618 42 1 0 0.431485 10.828010 -0.992576 43 1 0 -1.600826 11.472356 0.359478 44 1 0 -0.938260 11.092727 4.817211 45 1 0 -0.267150 10.114846 6.135409 46 1 0 -0.467422 6.498640 3.631837 47 1 0 -2.243273 6.498376 3.635858 48 1 0 -1.360555 7.414707 2.403026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910224 0.000000 3 F 8.717055 5.423024 0.000000 4 O 4.646752 4.246066 4.790876 0.000000 5 N 5.436476 3.910310 5.613696 2.839522 0.000000 6 N 5.903199 5.209933 6.244531 3.094717 1.350129 7 N 7.623745 5.376957 5.668177 4.478451 2.191996 8 N 2.556531 5.269826 7.420651 2.777435 4.369093 9 N 9.351312 12.707696 13.182938 9.038981 10.167743 10 C 7.188964 5.882281 6.222280 4.059344 2.081432 11 C 6.601098 4.067049 5.243836 3.787667 1.347151 12 C 4.087057 3.019543 5.827859 2.423014 1.444229 13 C 4.036105 2.888551 4.881116 1.401890 2.498806 14 C 2.847156 3.007575 5.879971 2.438648 3.846882 15 C 3.717246 3.812936 5.602103 2.955482 5.055574 16 C 1.738990 4.228105 7.165976 2.939188 4.257194 17 C 1.715567 6.333647 9.534311 4.991593 5.910757 18 C 2.544054 6.353120 8.790362 4.090440 5.329099 19 C 8.191568 11.589722 12.280088 8.003652 9.166037 20 C 3.984000 7.640223 9.493658 4.770529 6.040192 21 C 4.701790 8.728067 10.847707 6.091013 7.029368 22 C 6.076036 9.956448 11.648252 6.979835 7.941901 23 C 6.766814 10.229478 11.236941 6.788549 7.995673 24 C 6.296849 9.322846 9.934985 5.632814 7.138963 25 C 4.981388 8.001469 8.993372 4.494269 6.114266 26 C 5.263129 2.376657 3.625760 2.356316 3.029287 27 C 6.424140 3.626163 2.347945 2.645335 3.669482 28 C 7.593307 4.080556 1.342468 4.031195 4.692530 29 C 7.836346 3.617934 2.350911 4.944337 5.171542 30 C 6.920498 2.344223 3.608609 4.795848 4.736558 31 C 5.600157 1.355838 4.067460 3.684790 3.703548 32 H 7.966529 6.957440 6.884917 4.788278 3.123400 33 H 6.800515 3.468819 5.010969 4.267997 2.137351 34 H 4.127008 4.786468 5.738420 0.976210 3.201668 35 H 2.840429 2.287862 6.227235 3.356054 4.121693 36 H 2.450478 7.243178 10.613847 6.055638 6.834394 37 H 4.426275 8.733379 11.372166 6.589516 7.273874 38 H 6.774201 10.817428 12.695347 8.000227 8.787922 39 H 7.122235 9.766482 9.778927 5.822170 7.471542 40 H 4.923504 7.383596 7.986075 3.647224 5.621029 41 H 6.563752 4.514607 2.591593 2.244481 3.772771 42 H 8.870003 4.505921 2.593810 5.988180 6.141183 43 H 7.359093 2.554551 4.508839 5.765429 5.468689 44 H 4.162005 2.314279 6.137715 3.360089 2.074116 45 H 3.485727 3.837994 6.773721 2.732699 2.040008 46 H 4.214142 4.653608 5.476720 2.617106 5.174041 47 H 3.467895 4.394912 6.577388 3.939187 5.960771 48 H 4.610660 3.475045 4.884560 3.354560 5.266076 6 7 8 9 10 6 N 0.000000 7 N 2.263569 0.000000 8 N 4.419593 6.415471 0.000000 9 N 9.167666 11.239508 7.634343 0.000000 10 C 1.321575 1.358109 5.710853 9.924170 0.000000 11 C 2.204431 1.320422 5.659778 11.329698 2.085290 12 C 2.429236 3.601999 3.378203 10.060246 3.468701 13 C 3.305075 4.413410 2.977050 10.026313 4.294985 14 C 4.604754 5.899650 2.479303 10.055349 5.725323 15 C 5.739406 6.934898 3.172677 10.363233 6.783403 16 C 4.689838 6.420599 1.304122 8.895240 5.963193 17 C 5.992642 8.020386 2.306453 7.761437 7.309419 18 C 5.209087 7.345208 1.378401 6.864014 6.512163 19 C 8.230301 10.362722 6.488606 1.162762 9.072603 20 C 5.598370 7.839596 2.462622 5.394485 6.813698 21 C 6.500075 8.758801 3.731806 4.832667 7.670619 22 C 7.229704 9.480305 4.877218 3.510150 8.288736 23 C 7.170355 9.371979 5.090828 2.592471 8.133588 24 C 6.358563 8.513783 4.252020 3.512574 7.323821 25 C 5.522553 7.710133 2.871017 4.835458 6.624404 26 C 4.054830 4.392315 4.434887 11.366295 4.685932 27 C 4.436730 4.493755 5.194235 11.539135 4.814831 28 C 5.530094 5.085073 6.543860 12.854879 5.676417 29 C 6.222449 5.559368 7.216499 13.942568 6.357075 30 C 5.957126 5.473172 6.695682 13.810140 6.259443 31 C 4.941978 4.911182 5.369640 12.587945 5.474491 32 H 2.100275 2.150208 6.324381 9.613702 1.081664 33 H 3.233213 2.147546 6.161579 12.278889 3.145390 34 H 3.211122 4.980992 1.940567 8.177413 4.340011 35 H 5.084444 6.145315 3.322730 10.951196 6.147538 36 H 6.859467 8.909100 3.349901 7.715679 8.160135 37 H 6.857057 9.075995 4.071562 5.636365 8.054083 38 H 8.054794 10.287464 5.835975 3.490097 9.081626 39 H 6.630592 8.665659 4.892628 3.495052 7.473794 40 H 5.123615 7.200121 2.523744 5.650366 6.202040 41 H 4.219382 4.539204 4.938100 10.733061 4.603738 42 H 7.172480 6.289075 8.289871 14.945109 7.186773 43 H 6.752520 6.151765 7.455195 14.720907 7.030858 44 H 3.256354 3.964425 4.097008 10.995498 4.117088 45 H 2.506782 4.183919 2.765629 9.239627 3.739038 46 H 5.635346 6.953183 2.991921 9.638076 6.659449 47 H 6.633699 7.925685 3.467379 10.535187 7.741281 48 H 6.094525 6.953876 4.180688 11.327932 6.997819 11 12 13 14 15 11 C 0.000000 12 C 2.526229 0.000000 13 C 3.381176 1.554468 0.000000 14 C 4.799633 2.546207 1.566599 0.000000 15 C 5.893400 3.919743 2.563060 1.534391 0.000000 16 C 5.449029 2.969637 2.523802 1.504072 2.481328 17 C 7.208521 4.788324 4.820327 3.915409 4.674371 18 C 6.665364 4.388332 4.275631 3.671642 4.347572 19 C 10.366832 8.981753 8.941671 8.923876 9.262212 20 C 7.377113 5.371081 5.290341 4.934866 5.478172 21 C 8.362089 6.410640 6.533468 6.147123 6.769918 22 C 9.241515 7.493256 7.601925 7.345721 7.884776 23 C 9.247534 7.690397 7.640493 7.546183 7.932975 24 C 8.364475 6.848286 6.610406 6.600993 6.869432 25 C 7.388265 5.648339 5.354089 5.238701 5.559473 26 C 3.315071 2.517419 1.525066 2.537848 2.999901 27 C 3.721929 3.583873 2.533614 3.623674 3.667469 28 C 4.394362 4.725839 3.809348 4.771841 4.661280 29 C 4.716591 5.085805 4.353376 5.126246 5.100176 30 C 4.396119 4.398132 3.851563 4.424595 4.641217 31 C 3.701514 3.113750 2.564961 3.127308 3.619625 32 H 3.129660 4.454789 5.221961 6.627379 7.633690 33 H 1.081140 2.863844 3.580864 4.877941 5.915088 34 H 4.349491 2.650285 1.924418 2.491540 3.090398 35 H 4.925405 2.741687 2.169429 1.093750 2.155361 36 H 8.128055 5.746604 5.879612 4.951680 5.673528 37 H 8.601164 6.557966 6.821595 6.312298 7.048898 38 H 10.076710 8.352905 8.562913 8.277162 8.864729 39 H 8.616457 7.308596 6.954014 7.077683 7.210767 40 H 6.841777 5.162952 4.638774 4.613888 4.785551 41 H 3.993378 3.821019 2.723221 3.863527 3.820168 42 H 5.549755 6.133800 5.437212 6.177355 6.064576 43 H 5.051183 5.079238 4.700782 5.099171 5.353874 44 H 2.732952 1.091516 2.188710 2.821789 4.231814 45 H 3.303844 1.091519 2.178154 2.727495 4.173724 46 H 6.063105 4.221545 2.782696 2.168562 1.092283 47 H 6.849238 4.714340 3.515571 2.173093 1.093180 48 H 5.880317 4.242889 2.830045 2.174595 1.092713 16 17 18 19 20 16 C 0.000000 17 C 2.433809 0.000000 18 C 2.229567 1.371809 0.000000 19 C 7.741704 6.612572 5.701264 0.000000 20 C 3.596948 2.536001 1.469653 4.231728 0.000000 21 C 4.722722 3.030455 2.503163 3.718635 1.402670 22 C 5.979143 4.407701 3.774713 2.452769 2.424649 23 C 6.328246 5.208028 4.271570 1.429710 2.802020 24 C 5.544182 4.943268 3.764129 2.453832 2.424550 25 C 4.160442 3.762801 2.486320 3.720353 1.401997 26 C 3.865692 6.248655 5.762169 10.309723 6.772889 27 C 4.875229 7.242234 6.562006 10.547521 7.382168 28 C 6.130153 8.534739 7.914865 11.883873 8.762303 29 C 6.579435 8.991659 8.559536 12.931861 9.557943 30 C 5.873697 8.218957 7.969594 12.748602 9.103524 31 C 4.531677 6.856794 6.616451 11.505907 7.774156 32 H 6.743032 7.898087 7.013590 8.855393 7.102734 33 H 5.736429 7.635785 7.223420 11.287058 8.081791 34 H 2.450672 4.201819 3.186910 7.115205 3.795552 35 H 2.118846 4.261426 4.332051 9.806094 5.702760 36 H 3.492788 1.080465 2.214834 6.606905 2.939306 37 H 4.828673 2.744058 2.729449 4.584256 2.162374 38 H 6.867540 5.072395 4.649442 2.673182 3.408412 39 H 6.186538 5.882347 4.633894 2.675524 3.408132 40 H 3.780671 4.032006 2.685561 4.595092 2.151177 41 H 4.892564 7.140858 6.284338 9.784473 6.917978 42 H 7.643956 10.058517 9.636165 13.950132 10.628508 43 H 6.518145 8.777718 8.669976 13.641206 9.878605 44 H 3.391884 5.150447 5.019727 9.901122 6.141588 45 H 2.549052 3.919387 3.537569 8.147104 4.488175 46 H 2.767742 4.802674 4.191984 8.574298 5.086873 47 H 2.691015 4.483035 4.392796 9.425916 5.576618 48 H 3.436015 5.707574 5.404353 10.242808 6.527212 21 22 23 24 25 21 C 0.000000 22 C 1.385218 0.000000 23 C 2.412048 1.402394 0.000000 24 C 2.788587 2.426116 1.401390 0.000000 25 C 2.414374 2.789169 2.412414 1.386277 0.000000 26 C 8.043133 9.087130 9.047351 7.940959 6.728520 27 C 8.711616 9.622463 9.383434 8.164047 7.076927 28 C 10.095033 11.006398 10.743460 9.502290 8.439018 29 C 10.854210 11.865283 11.728885 10.542295 9.397674 30 C 10.334277 11.445028 11.471230 10.379042 9.145928 31 C 8.979419 10.113687 10.200712 9.160562 7.896220 32 H 7.864426 8.314280 8.058142 7.307175 6.799631 33 H 9.097066 10.059635 10.118853 9.215381 8.160164 34 H 5.121498 6.014537 5.862717 4.747110 3.558115 35 H 6.803556 8.074148 8.405148 7.547594 6.172083 36 H 2.933471 4.253135 5.274806 5.285195 4.288488 37 H 1.085248 2.133629 3.390317 3.873570 3.402731 38 H 2.148091 1.084721 2.157747 3.408119 3.873852 39 H 3.873367 3.408442 2.157018 1.084791 2.148735 40 H 3.395974 3.873352 3.396041 2.143921 1.084205 41 H 8.264962 9.061195 8.690992 7.420066 6.434207 42 H 11.931715 12.931875 12.766767 11.559639 10.436683 43 H 11.062873 12.225842 12.335205 11.288895 10.023114 44 H 7.103489 8.263653 8.581061 7.805254 6.568179 45 H 5.424980 6.530081 6.836500 6.119972 4.927455 46 H 6.444919 7.430778 7.308216 6.148433 4.918653 47 H 6.776670 7.930621 8.082692 7.114313 5.803292 48 H 7.833329 8.935687 8.935839 7.821627 6.539589 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.410452 1.386874 0.000000 29 C 2.828437 2.430058 1.386595 0.000000 30 C 2.445527 2.787375 2.383806 1.391354 0.000000 31 C 1.396642 2.381104 2.725019 2.396359 1.385491 32 H 5.660829 5.656872 6.494181 7.263445 7.267263 33 H 3.142890 3.635362 4.049531 4.067559 3.622047 34 H 3.197486 3.610870 4.996456 5.879687 5.637871 35 H 2.762562 4.040975 4.999183 5.055042 4.101927 36 H 7.302446 8.318189 9.605404 10.031384 9.213815 37 H 8.341761 9.151296 10.521485 11.166730 10.522400 38 H 10.064293 10.645022 12.031112 12.860541 12.394229 39 H 8.167401 8.206274 9.490768 10.623331 10.601592 40 H 5.911319 6.143668 7.482995 8.490562 8.330664 41 H 2.146719 1.082749 2.148977 3.406002 3.870046 42 H 3.912378 3.406057 2.147911 1.084160 2.165291 43 H 3.412578 3.871322 3.381937 2.165231 1.084497 44 H 2.733596 3.980379 4.918684 4.975110 4.042919 45 H 3.462255 4.492182 5.717544 6.138503 5.432035 46 H 3.323590 3.655172 4.737416 5.442763 5.225587 47 H 4.009997 4.729648 5.643256 5.964615 5.410881 48 H 2.667884 3.193599 3.931579 4.240074 3.852601 31 32 33 34 35 31 C 0.000000 32 H 6.516459 0.000000 33 H 3.125837 4.160793 0.000000 34 H 4.437614 4.970976 4.928507 0.000000 35 H 2.830299 7.123550 4.803053 3.492519 0.000000 36 H 7.853934 8.697402 8.562170 5.243402 5.204786 37 H 9.144514 8.312731 9.274042 5.647793 6.815363 38 H 11.047029 9.062590 10.900209 7.036876 8.943155 39 H 9.459846 7.371473 9.488988 5.034631 8.086808 40 H 7.140152 6.448531 7.571495 2.776475 5.630227 41 H 3.369203 5.304355 4.179045 3.168259 4.521390 42 H 3.390737 8.051113 4.834776 6.933392 6.062481 43 H 2.135921 8.058675 4.143754 6.559352 4.573616 44 H 2.800147 5.152952 2.699752 3.638318 2.571588 45 H 4.103789 4.586236 3.797596 2.552064 3.017031 46 H 4.249350 7.403297 6.236333 2.667090 3.062521 47 H 4.432057 8.586808 6.842635 3.901639 2.516978 48 H 3.069143 7.893707 5.738722 3.760710 2.475751 36 37 38 39 40 36 H 0.000000 37 H 2.316596 0.000000 38 H 4.715155 2.459009 0.000000 39 H 6.298994 4.958309 4.303053 0.000000 40 H 4.759064 4.298950 4.958047 2.474686 0.000000 41 H 8.217876 8.815571 10.105407 7.360666 5.456547 42 H 11.094261 12.249996 13.932396 11.599452 9.509310 43 H 9.723074 11.167620 13.143738 11.563800 9.249540 44 H 6.042116 7.110729 9.070294 8.322167 6.126192 45 H 4.825326 5.519755 7.347007 6.695063 4.617242 46 H 5.813953 6.882362 8.457351 6.373577 4.036454 47 H 5.373335 6.966192 8.861981 7.531072 5.143187 48 H 6.703629 8.113615 9.925917 8.086790 5.700504 41 42 43 44 45 41 H 0.000000 42 H 4.290913 0.000000 43 H 4.954063 2.524583 0.000000 44 H 4.464717 5.974939 4.522665 0.000000 45 H 4.567963 7.197560 6.081357 1.773213 0.000000 46 H 3.495784 6.398177 6.060592 4.767854 4.402832 47 H 4.898662 6.879132 5.990649 4.920031 4.819924 48 H 3.557395 5.137330 4.549542 4.419780 4.734656 46 47 48 46 H 0.000000 47 H 1.775855 0.000000 48 H 1.773933 1.771645 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301357 0.0721931 0.0654633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1856386162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.004792 0.001308 -0.001335 Rot= 1.000000 -0.000035 -0.000036 0.000121 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2378 1380. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2844 2416. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037435 A.U. after 8 cycles NFock= 8 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 0.000005410 0.000076888 0.000040808 2 9 0.000012377 -0.000011994 0.000004415 3 9 0.000019895 -0.000006351 -0.000005283 4 8 -0.000007404 -0.000068065 0.000034626 5 7 0.000035022 0.000064950 -0.000001239 6 7 0.000025548 -0.000054182 0.000027211 7 7 0.000008306 0.000007294 -0.000038807 8 7 -0.000007004 0.000028563 -0.000016805 9 7 -0.000008092 -0.000014789 0.000015391 10 6 -0.000074083 0.000001342 0.000008768 11 6 0.000009858 -0.000002878 0.000002350 12 6 -0.000021540 -0.000039000 -0.000005270 13 6 -0.000028313 0.000017652 0.000056172 14 6 -0.000021003 0.000013804 -0.000006055 15 6 0.000029128 0.000022176 -0.000012717 16 6 0.000110166 -0.000070897 -0.000047999 17 6 -0.000024153 -0.000075034 -0.000007330 18 6 -0.000008064 0.000056179 0.000026102 19 6 0.000016839 0.000026883 -0.000034484 20 6 -0.000016781 0.000012778 0.000016723 21 6 -0.000002444 -0.000005969 0.000014260 22 6 -0.000010036 0.000004512 0.000007616 23 6 -0.000015406 -0.000008382 0.000010371 24 6 0.000011893 -0.000005358 -0.000012915 25 6 0.000028214 -0.000007882 -0.000000148 26 6 0.000010473 -0.000018829 0.000033257 27 6 -0.000003194 -0.000003760 -0.000000718 28 6 -0.000013540 -0.000004439 0.000023228 29 6 -0.000008177 0.000014053 -0.000005642 30 6 0.000015255 -0.000004958 -0.000012805 31 6 -0.000012326 -0.000026105 0.000036051 32 1 -0.000004940 -0.000000948 -0.000000204 33 1 0.000005364 0.000010975 0.000007827 34 1 -0.000054181 0.000087209 -0.000118770 35 1 -0.000002303 -0.000000300 -0.000018211 36 1 -0.000000024 -0.000011003 0.000000439 37 1 0.000001466 -0.000007493 0.000003242 38 1 -0.000007327 0.000001308 -0.000000394 39 1 0.000000144 -0.000001665 -0.000004691 40 1 -0.000001720 -0.000001299 -0.000000460 41 1 0.000008500 -0.000002423 -0.000003485 42 1 -0.000001960 0.000001820 -0.000000075 43 1 -0.000000684 -0.000000190 0.000004062 44 1 -0.000000016 0.000005982 0.000001758 45 1 0.000003355 -0.000007197 -0.000012119 46 1 -0.000003873 -0.000000065 0.000004478 47 1 -0.000000450 0.000006285 0.000001810 48 1 0.000001825 0.000000806 -0.000014343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118770 RMS 0.000027310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148676 RMS 0.000021540 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= -6.14D-07 DEPred=-1.07D-06 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 9.3443D-02 3.3451D-02 Trust test= 5.74D-01 RLast= 1.12D-02 DXMaxT set to 5.56D-02 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00218 0.00271 0.00313 0.00755 0.00944 Eigenvalues --- 0.01078 0.01157 0.01300 0.01554 0.01639 Eigenvalues --- 0.01791 0.01841 0.02015 0.02065 0.02067 Eigenvalues --- 0.02129 0.02138 0.02144 0.02173 0.02174 Eigenvalues --- 0.02178 0.02202 0.02204 0.02210 0.02227 Eigenvalues --- 0.02232 0.02239 0.02244 0.02255 0.02260 Eigenvalues --- 0.02362 0.02402 0.02474 0.02506 0.02911 Eigenvalues --- 0.03122 0.04426 0.04526 0.05096 0.05357 Eigenvalues --- 0.05517 0.05601 0.05611 0.05767 0.06021 Eigenvalues --- 0.06943 0.08100 0.08296 0.09605 0.12685 Eigenvalues --- 0.14777 0.15768 0.15940 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16107 0.16446 0.17935 Eigenvalues --- 0.18978 0.19371 0.20278 0.22030 0.22105 Eigenvalues --- 0.22335 0.22865 0.23197 0.23437 0.23624 Eigenvalues --- 0.23766 0.24061 0.24595 0.24878 0.24987 Eigenvalues --- 0.25005 0.25012 0.25121 0.25268 0.25847 Eigenvalues --- 0.27166 0.27872 0.29016 0.29774 0.30217 Eigenvalues --- 0.31241 0.33036 0.33388 0.34432 0.34511 Eigenvalues --- 0.34549 0.34622 0.34665 0.34820 0.35327 Eigenvalues --- 0.35413 0.35418 0.35452 0.35485 0.35490 Eigenvalues --- 0.35665 0.35805 0.35843 0.35934 0.36056 Eigenvalues --- 0.38105 0.38981 0.40883 0.41613 0.42335 Eigenvalues --- 0.42835 0.43369 0.45142 0.45391 0.45590 Eigenvalues --- 0.46619 0.46764 0.46848 0.47420 0.47617 Eigenvalues --- 0.47782 0.47993 0.48583 0.50241 0.52032 Eigenvalues --- 0.52766 0.53965 0.54477 0.57284 0.59237 Eigenvalues --- 0.63226 0.63530 1.25963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.42580525D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64219 0.93606 -0.07038 -0.36070 -0.26405 RFO-DIIS coefs: 0.03652 0.02064 0.06420 -0.00101 -0.00346 Iteration 1 RMS(Cart)= 0.00085511 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28621 0.00003 0.00002 0.00006 0.00009 3.28630 R2 3.24195 0.00000 -0.00000 0.00001 0.00000 3.24195 R3 2.56216 -0.00001 0.00001 -0.00002 -0.00001 2.56215 R4 2.53690 0.00002 -0.00008 0.00008 0.00001 2.53690 R5 2.64919 -0.00008 -0.00005 -0.00006 -0.00011 2.64908 R6 1.84477 -0.00013 0.00006 -0.00021 -0.00015 1.84462 R7 2.55137 0.00000 -0.00003 0.00004 0.00001 2.55139 R8 2.54575 0.00000 0.00005 -0.00004 0.00001 2.54575 R9 2.72920 0.00002 0.00000 0.00001 0.00002 2.72921 R10 2.49741 -0.00002 -0.00000 -0.00002 -0.00002 2.49739 R11 2.56645 0.00002 0.00003 -0.00001 0.00002 2.56647 R12 2.49524 -0.00003 -0.00004 0.00001 -0.00002 2.49521 R13 2.46443 -0.00001 0.00004 -0.00005 -0.00001 2.46442 R14 2.60480 0.00004 0.00003 0.00002 0.00005 2.60485 R15 2.19730 0.00001 0.00002 -0.00001 0.00000 2.19731 R16 2.04405 -0.00000 -0.00001 0.00000 -0.00001 2.04404 R17 2.04306 -0.00000 -0.00002 0.00002 -0.00001 2.04305 R18 2.93752 -0.00002 0.00012 -0.00016 -0.00003 2.93749 R19 2.06267 0.00000 -0.00005 0.00006 0.00001 2.06268 R20 2.06267 -0.00001 -0.00005 0.00003 -0.00002 2.06265 R21 2.96044 -0.00009 0.00021 -0.00036 -0.00015 2.96030 R22 2.88196 -0.00009 0.00007 -0.00024 -0.00017 2.88179 R23 2.89958 -0.00001 -0.00000 -0.00002 -0.00003 2.89955 R24 2.84228 0.00001 0.00008 -0.00004 0.00005 2.84233 R25 2.06689 0.00001 -0.00007 0.00008 0.00001 2.06689 R26 2.06411 -0.00000 0.00000 -0.00001 -0.00001 2.06411 R27 2.06581 -0.00000 -0.00004 0.00004 -0.00000 2.06581 R28 2.06493 0.00001 0.00003 -0.00000 0.00002 2.06495 R29 2.59234 -0.00001 -0.00002 -0.00000 -0.00002 2.59233 R30 2.04178 0.00000 0.00001 -0.00001 0.00001 2.04179 R31 2.77724 0.00001 0.00001 0.00001 0.00002 2.77726 R32 2.70176 -0.00001 -0.00008 0.00006 -0.00002 2.70174 R33 2.65066 0.00001 0.00008 -0.00006 0.00002 2.65068 R34 2.64939 0.00003 0.00012 -0.00008 0.00004 2.64943 R35 2.61768 -0.00001 -0.00005 0.00004 -0.00001 2.61767 R36 2.05082 -0.00000 -0.00001 0.00001 -0.00000 2.05082 R37 2.65014 0.00002 0.00010 -0.00008 0.00002 2.65016 R38 2.04982 0.00000 0.00001 -0.00001 0.00000 2.04983 R39 2.64824 0.00001 0.00006 -0.00004 0.00001 2.64826 R40 2.61968 -0.00001 -0.00005 0.00004 -0.00002 2.61967 R41 2.04996 0.00000 0.00002 -0.00002 0.00001 2.04996 R42 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63759 -0.00000 0.00000 -0.00000 0.00000 2.63759 R44 2.63927 -0.00005 0.00003 -0.00010 -0.00006 2.63921 R45 2.62081 -0.00001 0.00004 -0.00004 -0.00001 2.62080 R46 2.04610 0.00001 0.00001 -0.00000 0.00001 2.04611 R47 2.62029 0.00002 0.00005 -0.00002 0.00003 2.62031 R48 2.62928 -0.00000 -0.00004 0.00003 -0.00000 2.62927 R49 2.04876 0.00000 0.00002 -0.00001 0.00000 2.04877 R50 2.61820 0.00001 0.00000 0.00001 0.00001 2.61821 R51 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A1 1.56345 0.00002 0.00005 0.00001 0.00005 1.56350 A2 1.86172 -0.00015 -0.00017 -0.00037 -0.00053 1.86119 A3 1.91335 0.00003 -0.00001 0.00006 0.00005 1.91339 A4 2.10707 -0.00005 -0.00008 -0.00005 -0.00013 2.10694 A5 2.26224 0.00002 0.00009 -0.00002 0.00008 2.26232 A6 1.78626 -0.00004 0.00002 -0.00010 -0.00007 1.78618 A7 1.78445 -0.00002 0.00002 -0.00005 -0.00003 1.78442 A8 1.96182 0.00000 -0.00001 0.00004 0.00003 1.96185 A9 2.01195 0.00004 -0.00003 0.00010 0.00007 2.01201 A10 2.12089 -0.00002 0.00000 -0.00004 -0.00004 2.12086 A11 2.15032 -0.00002 0.00003 -0.00006 -0.00003 2.15029 A12 1.92877 -0.00000 -0.00001 -0.00001 -0.00001 1.92876 A13 2.14598 0.00001 -0.00010 0.00012 0.00002 2.14600 A14 2.20840 -0.00001 0.00011 -0.00012 -0.00001 2.20839 A15 1.96919 0.00002 -0.00001 0.00003 0.00002 1.96922 A16 1.90184 -0.00001 0.00025 -0.00020 0.00005 1.90189 A17 1.85513 -0.00000 -0.00002 -0.00003 -0.00005 1.85508 A18 1.92678 0.00001 -0.00004 0.00009 0.00005 1.92683 A19 1.91233 -0.00002 -0.00004 -0.00003 -0.00007 1.91225 A20 1.89606 0.00000 -0.00014 0.00014 0.00000 1.89607 A21 1.91954 0.00002 0.00005 0.00012 0.00017 1.91971 A22 1.92597 -0.00002 -0.00010 -0.00007 -0.00017 1.92580 A23 1.87018 -0.00001 -0.00001 -0.00012 -0.00013 1.87005 A24 1.90826 -0.00001 0.00009 -0.00006 0.00003 1.90829 A25 1.91394 0.00002 -0.00010 0.00021 0.00011 1.91405 A26 1.92573 -0.00000 0.00007 -0.00008 -0.00001 1.92572 A27 1.94575 -0.00002 -0.00018 0.00004 -0.00014 1.94561 A28 1.92921 -0.00005 -0.00020 0.00007 -0.00013 1.92908 A29 1.88401 0.00002 0.00025 -0.00019 0.00006 1.88407 A30 1.91106 0.00005 0.00029 -0.00018 0.00011 1.91117 A31 1.90309 -0.00001 -0.00003 0.00001 -0.00002 1.90307 A32 1.88952 0.00001 -0.00013 0.00025 0.00013 1.88964 A33 1.92265 -0.00000 -0.00004 0.00003 -0.00002 1.92263 A34 1.92798 -0.00001 0.00001 -0.00005 -0.00004 1.92794 A35 1.93054 0.00001 -0.00003 0.00006 0.00003 1.93057 A36 1.89712 0.00000 0.00006 -0.00005 0.00001 1.89712 A37 1.89470 0.00000 0.00002 0.00000 0.00002 1.89472 A38 1.88998 0.00000 -0.00001 0.00001 0.00000 1.88998 A39 1.98153 -0.00002 -0.00004 -0.00003 -0.00007 1.98146 A40 2.14014 -0.00002 0.00009 -0.00020 -0.00011 2.14003 A41 2.16122 0.00004 -0.00003 0.00023 0.00020 2.16142 A42 1.92832 -0.00002 -0.00004 -0.00000 -0.00005 1.92827 A43 2.10710 0.00001 0.00004 0.00002 0.00006 2.10717 A44 2.24744 0.00000 0.00001 -0.00001 0.00000 2.24744 A45 1.98958 0.00001 0.00004 -0.00001 0.00003 1.98961 A46 2.08838 -0.00000 -0.00002 0.00002 -0.00000 2.08838 A47 2.20511 -0.00001 -0.00003 -0.00000 -0.00003 2.20508 A48 2.11611 0.00001 -0.00004 0.00006 0.00002 2.11613 A49 2.09324 -0.00001 -0.00002 -0.00001 -0.00003 2.09320 A50 2.07384 0.00000 0.00006 -0.00005 0.00001 2.07385 A51 2.10920 -0.00000 -0.00004 0.00003 -0.00001 2.10919 A52 2.09757 0.00001 0.00006 -0.00004 0.00002 2.09759 A53 2.07624 -0.00000 -0.00002 0.00001 -0.00001 2.07622 A54 2.09137 -0.00000 -0.00004 0.00003 -0.00001 2.09136 A55 2.10066 -0.00001 -0.00004 0.00002 -0.00002 2.10064 A56 2.09111 0.00001 0.00008 -0.00005 0.00003 2.09114 A57 2.09448 0.00000 -0.00005 0.00004 -0.00001 2.09447 A58 2.09721 -0.00002 -0.00006 0.00003 -0.00003 2.09718 A59 2.09150 0.00001 0.00010 -0.00007 0.00003 2.09153 A60 2.09183 -0.00001 -0.00007 0.00004 -0.00003 2.09180 A61 2.09130 0.00001 0.00008 -0.00006 0.00003 2.09133 A62 2.10005 0.00000 -0.00001 0.00001 0.00000 2.10005 A63 2.10857 0.00000 -0.00001 0.00002 0.00001 2.10858 A64 2.08168 -0.00000 0.00006 -0.00007 -0.00001 2.08167 A65 2.09291 -0.00000 -0.00005 0.00005 0.00000 2.09291 A66 2.09892 0.00002 -0.00000 0.00006 0.00005 2.09897 A67 2.14185 -0.00004 0.00003 -0.00013 -0.00010 2.14176 A68 2.04231 0.00002 -0.00002 0.00007 0.00005 2.04235 A69 2.09529 -0.00001 0.00002 -0.00004 -0.00002 2.09527 A70 2.08551 0.00001 -0.00006 0.00009 0.00003 2.08554 A71 2.10237 -0.00000 0.00004 -0.00005 -0.00001 2.10236 A72 2.07140 -0.00001 0.00004 -0.00005 -0.00001 2.07139 A73 2.07602 0.00001 0.00002 0.00000 0.00002 2.07604 A74 2.13576 -0.00000 -0.00005 0.00005 -0.00001 2.13575 A75 2.06318 -0.00001 0.00006 -0.00006 0.00000 2.06318 A76 2.09908 0.00001 -0.00006 0.00006 0.00000 2.09908 A77 2.12092 0.00000 -0.00001 0.00000 -0.00000 2.12092 A78 2.08227 0.00000 -0.00005 0.00005 0.00000 2.08227 A79 2.12035 0.00000 0.00001 0.00001 0.00002 2.12036 A80 2.08057 -0.00001 0.00004 -0.00006 -0.00002 2.08055 A81 2.08405 -0.00001 -0.00001 -0.00003 -0.00004 2.08401 A82 2.05157 0.00002 -0.00004 0.00009 0.00005 2.05163 A83 2.14756 -0.00001 0.00004 -0.00006 -0.00002 2.14754 A84 3.14066 -0.00003 -0.00034 -0.00003 -0.00036 3.14030 A85 3.14308 0.00003 0.00054 0.00009 0.00064 3.14372 D1 0.00115 -0.00004 -0.00091 -0.00003 -0.00095 0.00020 D2 3.11737 -0.00002 -0.00017 -0.00020 -0.00038 3.11699 D3 0.00606 0.00005 0.00092 0.00012 0.00105 0.00711 D4 -3.11034 0.00002 0.00043 -0.00004 0.00039 -3.10995 D5 1.24190 -0.00001 -0.00022 0.00002 -0.00021 1.24170 D6 -0.86479 0.00000 -0.00031 0.00006 -0.00025 -0.86503 D7 -2.96196 0.00002 -0.00032 0.00026 -0.00006 -2.96202 D8 0.00250 0.00001 0.00015 -0.00000 0.00014 0.00264 D9 3.11244 0.00001 0.00019 -0.00021 -0.00003 3.11241 D10 -0.00402 -0.00000 -0.00001 -0.00003 -0.00004 -0.00406 D11 -3.13718 0.00000 -0.00001 0.00005 0.00003 -3.13714 D12 -3.11028 0.00000 -0.00005 0.00021 0.00016 -3.11013 D13 0.03974 0.00001 -0.00005 0.00028 0.00023 0.03998 D14 -1.58045 0.00001 0.00001 0.00006 0.00007 -1.58038 D15 2.55615 -0.00000 -0.00011 0.00007 -0.00004 2.55611 D16 0.51579 -0.00000 -0.00006 0.00002 -0.00004 0.51575 D17 1.52243 0.00001 0.00006 -0.00020 -0.00014 1.52229 D18 -0.62416 -0.00000 -0.00007 -0.00019 -0.00025 -0.62441 D19 -2.66451 -0.00000 -0.00002 -0.00024 -0.00025 -2.66476 D20 -0.00027 -0.00001 -0.00024 0.00003 -0.00021 -0.00048 D21 3.13358 -0.00000 0.00001 -0.00003 -0.00002 3.13356 D22 -0.00204 0.00001 0.00023 -0.00005 0.00019 -0.00185 D23 -3.13573 -0.00000 -0.00002 0.00001 -0.00001 -3.13574 D24 0.00354 -0.00001 -0.00012 0.00004 -0.00008 0.00346 D25 3.13632 -0.00001 -0.00012 -0.00003 -0.00016 3.13617 D26 -0.00808 0.00003 0.00064 -0.00007 0.00057 -0.00751 D27 -3.12395 0.00001 -0.00012 0.00011 -0.00000 -3.12395 D28 0.01305 0.00001 0.00010 0.00017 0.00027 0.01331 D29 3.13962 -0.00000 -0.00017 0.00001 -0.00016 3.13946 D30 0.90281 0.00000 -0.00061 0.00003 -0.00058 0.90223 D31 3.02014 -0.00002 -0.00064 -0.00002 -0.00066 3.01947 D32 -1.14954 -0.00001 -0.00056 -0.00002 -0.00059 -1.15012 D33 3.03544 0.00001 -0.00032 -0.00014 -0.00046 3.03498 D34 -1.13042 -0.00001 -0.00036 -0.00019 -0.00055 -1.13096 D35 0.98310 0.00000 -0.00027 -0.00020 -0.00047 0.98263 D36 -1.16025 0.00001 -0.00055 0.00007 -0.00048 -1.16073 D37 0.95707 -0.00001 -0.00058 0.00002 -0.00056 0.95651 D38 3.07059 -0.00000 -0.00050 0.00001 -0.00049 3.07010 D39 -1.04769 0.00000 -0.00017 0.00014 -0.00003 -1.04772 D40 1.08220 0.00001 -0.00006 -0.00001 -0.00007 1.08213 D41 -3.13743 0.00001 -0.00018 0.00022 0.00004 -3.13739 D42 3.12207 -0.00000 -0.00022 0.00007 -0.00015 3.12192 D43 -1.03122 0.00001 -0.00012 -0.00008 -0.00019 -1.03141 D44 1.03232 0.00001 -0.00023 0.00016 -0.00008 1.03225 D45 1.01573 -0.00003 -0.00021 -0.00010 -0.00030 1.01543 D46 -3.13756 -0.00002 -0.00010 -0.00024 -0.00034 -3.13790 D47 -1.07401 -0.00002 -0.00022 -0.00001 -0.00023 -1.07424 D48 -0.01680 -0.00002 -0.00015 -0.00020 -0.00035 -0.01715 D49 3.14125 -0.00003 -0.00037 -0.00017 -0.00054 3.14072 D50 2.06613 0.00001 -0.00016 -0.00000 -0.00016 2.06597 D51 -1.05900 -0.00000 -0.00038 0.00003 -0.00035 -1.05935 D52 -2.11412 0.00001 -0.00006 0.00001 -0.00005 -2.11418 D53 1.04393 0.00001 -0.00028 0.00004 -0.00025 1.04369 D54 1.00360 -0.00001 0.00004 0.00026 0.00030 1.00390 D55 3.09972 -0.00002 0.00009 0.00018 0.00027 3.09999 D56 -1.09115 -0.00002 0.00007 0.00020 0.00026 -1.09089 D57 -1.13674 0.00003 0.00021 0.00026 0.00047 -1.13626 D58 0.95938 0.00003 0.00027 0.00018 0.00045 0.95983 D59 3.05170 0.00003 0.00024 0.00020 0.00044 3.05214 D60 3.08203 -0.00000 0.00022 0.00005 0.00027 3.08229 D61 -1.10504 -0.00001 0.00027 -0.00003 0.00024 -1.10480 D62 0.98727 -0.00001 0.00024 -0.00001 0.00024 0.98751 D63 2.35862 -0.00000 -0.00009 -0.00001 -0.00010 2.35852 D64 -0.81097 0.00002 0.00072 -0.00020 0.00052 -0.81045 D65 -1.77441 -0.00002 -0.00026 -0.00003 -0.00029 -1.77470 D66 1.33919 -0.00000 0.00056 -0.00022 0.00034 1.33952 D67 0.29844 -0.00001 -0.00020 0.00003 -0.00017 0.29827 D68 -2.87115 0.00002 0.00061 -0.00016 0.00045 -2.87069 D69 -0.01192 -0.00004 -0.00078 -0.00019 -0.00097 -0.01289 D70 -3.13731 -0.00003 -0.00049 -0.00002 -0.00051 -3.13782 D71 3.10190 -0.00001 -0.00024 -0.00001 -0.00025 3.10165 D72 -0.02349 0.00001 0.00005 0.00016 0.00021 -0.02328 D73 2.86465 0.00001 0.00006 0.00033 0.00039 2.86504 D74 -0.27930 0.00001 0.00004 0.00028 0.00032 -0.27898 D75 -0.29398 -0.00000 -0.00025 0.00015 -0.00009 -0.29407 D76 2.84526 -0.00000 -0.00026 0.00010 -0.00016 2.84510 D77 3.12764 -0.00000 -0.00004 0.00002 -0.00002 3.12762 D78 -0.03426 0.00000 0.00002 -0.00001 0.00001 -0.03426 D79 -0.01162 0.00000 -0.00002 0.00007 0.00005 -0.01157 D80 3.10966 0.00000 0.00003 0.00004 0.00007 3.10973 D81 -3.13080 0.00000 0.00003 0.00000 0.00003 -3.13077 D82 0.00324 -0.00000 -0.00004 0.00004 -0.00000 0.00324 D83 0.00849 -0.00000 0.00002 -0.00005 -0.00003 0.00846 D84 -3.14065 -0.00000 -0.00005 -0.00002 -0.00007 -3.14072 D85 0.00643 -0.00000 0.00002 -0.00004 -0.00002 0.00641 D86 3.13812 0.00000 0.00004 -0.00004 0.00000 3.13813 D87 -3.11509 -0.00000 -0.00003 -0.00002 -0.00005 -3.11514 D88 0.01660 -0.00000 -0.00001 -0.00002 -0.00002 0.01657 D89 3.14043 -0.00000 0.00002 -0.00001 0.00000 3.14043 D90 0.00202 -0.00000 -0.00001 -0.00001 -0.00002 0.00201 D91 0.00868 -0.00000 -0.00001 -0.00002 -0.00002 0.00866 D92 -3.12972 -0.00000 -0.00003 -0.00001 -0.00004 -3.12976 D93 3.13968 0.00000 -0.00002 0.00004 0.00001 3.13969 D94 0.00108 0.00000 0.00000 0.00003 0.00003 0.00111 D95 -0.00511 0.00000 0.00000 0.00003 0.00003 -0.00508 D96 3.13948 0.00000 0.00003 0.00002 0.00005 3.13952 D97 -0.00022 -0.00000 -0.00001 -0.00000 -0.00001 -0.00023 D98 -3.13422 0.00000 0.00006 -0.00003 0.00003 -3.13420 D99 3.13836 -0.00000 -0.00003 0.00001 -0.00002 3.13834 D100 0.00436 0.00000 0.00003 -0.00002 0.00001 0.00437 D101 -3.12667 -0.00000 -0.00005 -0.00004 -0.00008 -3.12675 D102 0.01164 -0.00000 0.00001 -0.00010 -0.00009 0.01154 D103 -0.00062 0.00000 0.00017 -0.00007 0.00010 -0.00053 D104 3.13768 0.00000 0.00022 -0.00013 0.00009 3.13777 D105 -0.01289 0.00000 0.00016 -0.00003 0.00013 -0.01275 D106 3.12641 0.00000 -0.00003 0.00010 0.00007 3.12648 D107 -3.13852 -0.00000 -0.00006 0.00000 -0.00005 -3.13857 D108 0.00078 -0.00000 -0.00024 0.00013 -0.00012 0.00066 D109 -3.14130 -0.00000 -0.00002 -0.00002 -0.00004 -3.14134 D110 0.00007 -0.00000 0.00001 -0.00003 -0.00001 0.00006 D111 0.00361 -0.00000 -0.00007 0.00005 -0.00003 0.00358 D112 -3.13820 0.00000 -0.00004 0.00004 -0.00000 -3.13821 D113 -3.14144 -0.00000 -0.00009 0.00006 -0.00003 -3.14148 D114 -0.00074 0.00000 0.00001 0.00001 0.00001 -0.00072 D115 0.00037 -0.00000 -0.00013 0.00007 -0.00006 0.00031 D116 3.14107 0.00000 -0.00003 0.00002 -0.00001 3.14107 D117 -0.00023 0.00000 0.00005 -0.00001 0.00004 -0.00019 D118 -3.14087 0.00000 0.00007 -0.00003 0.00004 -3.14083 D119 -3.14092 -0.00000 -0.00005 0.00004 -0.00001 -3.14093 D120 0.00162 -0.00000 -0.00003 0.00002 -0.00001 0.00161 D121 3.13898 0.00000 -0.00005 0.00003 -0.00001 3.13897 D122 -0.00036 0.00000 0.00014 -0.00009 0.00005 -0.00031 D123 -0.00354 0.00000 -0.00006 0.00005 -0.00001 -0.00355 D124 3.14031 0.00000 0.00012 -0.00007 0.00005 3.14036 Item Value Threshold Converged? Maximum Force 0.000149 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.003995 0.000006 NO RMS Displacement 0.000855 0.000004 NO Predicted change in Energy=-3.093903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962641 7.975799 6.689923 2 9 0 -2.017353 10.804778 2.789772 3 9 0 2.371241 9.380497 -0.059959 4 8 0 1.086180 8.435493 4.457392 5 7 0 1.113864 11.201176 5.099664 6 7 0 2.097542 10.930202 5.983869 7 7 0 2.721185 12.602147 4.591163 8 7 0 -0.484234 7.381227 6.490645 9 7 0 3.759562 4.203196 11.983769 10 6 0 3.034916 11.794942 5.637337 11 6 0 1.504459 12.195361 4.278775 12 6 0 -0.112975 10.439162 5.104486 13 6 0 -0.055254 9.197338 4.171288 14 6 0 -1.348729 8.336826 4.372357 15 6 0 -1.355600 7.109405 3.451648 16 6 0 -1.468596 7.891331 5.803956 17 6 0 -2.181226 7.279906 8.049445 18 6 0 -0.860577 7.034922 7.770686 19 6 0 2.978837 4.687644 11.271168 20 6 0 0.126702 6.441683 8.683514 21 6 0 -0.105793 6.378562 10.065352 22 6 0 0.823225 5.802768 10.916350 23 6 0 2.016701 5.281490 10.396134 24 6 0 2.264461 5.347910 9.018412 25 6 0 1.326128 5.923064 8.175518 26 6 0 0.059182 9.650947 2.719839 27 6 0 1.176864 9.302342 1.959983 28 6 0 1.284699 9.732051 0.645781 29 6 0 0.311677 10.509979 0.036896 30 6 0 -0.807929 10.865541 0.782496 31 6 0 -0.913179 10.435087 2.095215 32 1 0 3.977726 11.848450 6.164819 33 1 0 0.877922 12.586649 3.489344 34 1 0 0.930510 8.013276 5.323610 35 1 0 -2.211924 8.965368 4.135451 36 1 0 -2.731375 7.071456 8.955698 37 1 0 -1.013297 6.799809 10.485763 38 1 0 0.636722 5.761080 11.984105 39 1 0 3.188563 4.946361 8.616454 40 1 0 1.513702 5.968801 7.108641 41 1 0 1.957118 8.698248 2.405663 42 1 0 0.431129 10.827485 -0.992825 43 1 0 -1.601301 11.471716 0.359124 44 1 0 -0.938081 11.093258 4.816777 45 1 0 -0.267939 10.114958 6.135150 46 1 0 -0.467853 6.498966 3.631498 47 1 0 -2.243705 6.498971 3.635162 48 1 0 -1.360612 7.415385 2.402649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909976 0.000000 3 F 8.716902 5.423034 0.000000 4 O 4.646339 4.245749 4.790707 0.000000 5 N 5.435979 3.911170 5.614052 2.839416 0.000000 6 N 5.901903 5.210599 6.245347 3.094602 1.350136 7 N 7.623238 5.378595 5.668724 4.477962 2.191979 8 N 2.556507 5.269498 7.420325 2.777012 4.368152 9 N 9.351222 12.707604 13.182688 9.039118 10.166727 10 C 7.187800 5.883407 6.223278 4.059032 2.081367 11 C 6.601009 4.068662 5.243985 3.787277 1.347155 12 C 4.086852 3.019641 5.827829 2.423096 1.444238 13 C 4.035911 2.888300 4.881073 1.401833 2.498817 14 C 2.847132 3.007062 5.879868 2.438391 3.846797 15 C 3.717478 3.812057 5.601659 2.955050 5.055373 16 C 1.739036 4.227837 7.165713 2.938745 4.256782 17 C 1.715568 6.333698 9.534142 4.991409 5.910600 18 C 2.544007 6.352908 8.790072 4.090157 5.328269 19 C 8.191516 11.589448 12.279514 8.003503 9.164698 20 C 3.983962 7.640010 9.493309 4.770323 6.039143 21 C 4.701730 8.728087 10.847545 6.091057 7.028743 22 C 6.075979 9.956417 11.647998 6.979865 7.941103 23 C 6.766768 10.229225 11.236433 6.788392 7.994398 24 C 6.296845 9.322408 9.934283 5.632443 7.137309 25 C 4.981391 8.001016 8.992729 4.493811 6.112643 26 C 5.262994 2.376597 3.625746 2.356087 3.029708 27 C 6.423982 3.626139 2.347938 2.645128 3.669759 28 C 7.593153 4.080563 1.342472 4.030987 4.693036 29 C 7.836197 3.617957 2.350939 4.944101 5.172318 30 C 6.920338 2.344261 3.608629 4.795586 4.737497 31 C 5.599976 1.355832 4.067475 3.684521 3.704390 32 H 7.965039 6.958532 6.886178 4.787966 3.123335 33 H 6.800997 3.470891 5.010685 4.267620 2.137366 34 H 4.126117 4.785678 5.738276 0.976132 3.201012 35 H 2.840449 2.287386 6.227294 3.355876 4.121821 36 H 2.450522 7.243353 10.613691 6.055500 6.834431 37 H 4.426206 8.733624 11.372216 6.589729 7.273714 38 H 6.774124 10.817521 12.695204 8.000369 8.787368 39 H 7.122242 9.765901 9.778022 5.821671 7.469598 40 H 4.923516 7.382930 7.985228 3.646432 5.619040 41 H 6.563600 4.514580 2.591573 2.244363 3.772714 42 H 8.869859 4.505954 2.593848 5.987953 6.142002 43 H 7.358919 2.554595 4.508871 5.765154 5.469738 44 H 4.162459 2.314476 6.137403 3.360135 2.074163 45 H 3.484995 3.837689 6.773779 2.732968 2.039971 46 H 4.214139 4.652899 5.476361 2.616726 5.173792 47 H 3.468350 4.393846 6.576841 3.938821 5.960601 48 H 4.610995 3.474070 4.883936 3.354009 5.265846 6 7 8 9 10 6 N 0.000000 7 N 2.263617 0.000000 8 N 4.417874 6.414105 0.000000 9 N 9.165900 11.237047 7.634402 0.000000 10 C 1.321563 1.358119 5.709066 9.921538 0.000000 11 C 2.204477 1.320410 5.658900 11.328156 2.085263 12 C 2.429160 3.602009 3.377904 10.060236 3.468615 13 C 3.304966 4.413347 2.976861 10.026422 4.294880 14 C 4.604276 5.899580 2.479448 10.055602 5.724953 15 C 5.738887 6.934615 3.173116 10.363783 6.782929 16 C 4.688757 6.420040 1.304115 8.895283 5.962177 17 C 5.991588 8.019950 2.306492 7.761316 7.308348 18 C 5.207340 7.343867 1.378429 6.863995 6.510287 19 C 8.228107 10.359933 6.488579 1.162764 9.069558 20 C 5.596347 7.837729 2.462653 5.394458 6.811335 21 C 6.498509 8.757372 3.731901 4.832547 7.668673 22 C 7.227990 9.478491 4.877279 3.509999 8.286477 23 C 7.168164 9.369419 5.090817 2.592464 8.130681 24 C 6.355966 8.510763 4.251977 3.512697 7.320484 25 C 5.519949 7.707395 2.870967 4.835527 6.621274 26 C 4.055280 4.392914 4.434626 11.366231 4.686523 27 C 4.437255 4.494079 5.193922 11.538973 4.815428 28 C 5.530955 5.085960 6.543542 12.854694 5.677536 29 C 6.223535 5.560957 7.216193 13.942424 6.358624 30 C 5.958206 5.475070 6.695385 13.810044 6.261048 31 C 4.942793 4.912688 5.369344 12.587870 5.475699 32 H 2.100241 2.150197 6.322288 9.610291 1.081661 33 H 3.233256 2.147525 6.161144 12.277678 3.145361 34 H 3.210353 4.980033 1.939835 8.177895 4.339118 35 H 5.084163 6.145681 3.322853 10.951393 6.147477 36 H 6.858581 8.908879 3.349938 7.715465 8.159225 37 H 6.855984 9.075230 4.071723 5.636187 8.052740 38 H 8.053363 10.285951 5.836054 3.489862 9.079664 39 H 6.627759 8.662129 4.892553 3.495303 7.470061 40 H 5.120692 7.197013 2.523611 5.650497 6.198609 41 H 4.219585 4.538793 4.937795 10.732866 4.603790 42 H 7.173684 6.290843 8.289566 14.944954 7.188514 43 H 6.753697 6.154016 7.454897 14.720822 7.032675 44 H 3.256332 3.964578 4.097192 10.995753 4.117084 45 H 2.506593 4.183881 2.765221 9.239915 3.738852 46 H 5.634781 6.952679 2.992219 9.638570 6.658840 47 H 6.633148 7.925454 3.468125 10.536082 7.740791 48 H 6.094088 6.953644 4.181018 11.328380 6.997456 11 12 13 14 15 11 C 0.000000 12 C 2.526287 0.000000 13 C 3.381183 1.554451 0.000000 14 C 4.799764 2.546158 1.566521 0.000000 15 C 5.893303 3.919601 2.562859 1.534377 0.000000 16 C 5.448844 2.969580 2.523647 1.504097 2.481436 17 C 7.208601 4.788668 4.820416 3.915495 4.674447 18 C 6.664606 4.388210 4.275542 3.671769 4.347952 19 C 10.364997 8.981494 8.941552 8.924010 9.262675 20 C 7.375957 5.370915 5.290268 4.935032 5.478640 21 C 8.361371 6.410828 6.533609 6.147347 6.770319 22 C 9.240493 7.493356 7.602019 7.345929 7.885198 23 C 9.245868 7.690165 7.640391 7.546329 7.933446 24 C 8.362376 6.847764 6.610128 6.601105 6.869975 25 C 7.386346 5.647778 5.353779 5.238811 5.560037 26 C 3.315592 2.517432 1.524979 2.537705 2.999432 27 C 3.722052 3.583845 2.533576 3.623588 3.667071 28 C 4.394865 4.725839 3.809277 4.771684 4.660724 29 C 4.717709 5.085844 4.353258 5.125989 5.099436 30 C 4.397673 4.398222 3.851406 4.424248 4.640353 31 C 3.702900 3.113849 2.564787 3.126944 3.618813 32 H 3.129625 4.454687 5.221828 6.626881 7.633099 33 H 1.081137 2.863959 3.580962 4.878390 5.915255 34 H 4.348670 2.649868 1.923949 2.490883 3.089906 35 H 4.925941 2.741657 2.169405 1.093753 2.155337 36 H 8.128364 5.747112 5.879760 4.951756 5.673514 37 H 8.601034 6.558477 6.821920 6.312580 7.049241 38 H 10.075964 8.353183 8.563108 8.277390 8.865108 39 H 8.613923 7.307869 6.953608 7.077756 7.211338 40 H 6.839465 5.162059 4.638224 4.613925 4.786174 41 H 3.992900 3.820958 2.723264 3.863565 3.820027 42 H 5.550936 6.133844 5.437095 6.177091 6.063816 43 H 5.053026 5.079344 4.700601 5.098762 5.352928 44 H 2.733145 1.091521 2.188733 2.822067 4.231901 45 H 3.303876 1.091508 2.178076 2.727142 4.173433 46 H 6.062829 4.221467 2.782593 2.168535 1.092280 47 H 6.849220 4.714236 3.515385 2.173050 1.093177 48 H 5.880192 4.242611 2.829735 2.174613 1.092725 16 17 18 19 20 16 C 0.000000 17 C 2.433907 0.000000 18 C 2.229608 1.371801 0.000000 19 C 7.741685 6.612532 5.701245 0.000000 20 C 3.596986 2.535980 1.469662 4.231700 0.000000 21 C 4.722838 3.030466 2.503197 3.718621 1.402680 22 C 5.979223 4.407699 3.774731 2.452767 2.424647 23 C 6.328243 5.207995 4.271560 1.429701 2.802001 24 C 5.544135 4.943242 3.764132 2.453812 2.424564 25 C 4.160392 3.762772 2.486322 3.720317 1.402017 26 C 3.865505 6.248677 5.761997 10.309413 6.772692 27 C 4.874990 7.242138 6.561755 10.547071 7.381875 28 C 6.129898 8.534629 7.914607 11.883392 8.762000 29 C 6.579184 8.991600 8.559305 12.931442 9.557680 30 C 5.873454 8.218958 7.969392 12.748264 9.103304 31 C 4.531438 6.856818 6.616257 11.505607 7.773951 32 H 6.741767 7.896588 7.011279 8.851538 7.099813 33 H 5.736687 7.636388 7.223153 11.285606 8.081110 34 H 2.449757 4.201299 3.186433 7.115400 3.795388 35 H 2.118962 4.261581 4.332170 9.806191 5.702897 36 H 3.492891 1.080468 2.214830 6.606852 2.939269 37 H 4.828876 2.744121 2.729514 4.584238 2.162395 38 H 6.867647 5.072397 4.649460 2.673209 3.408407 39 H 6.186447 5.882310 4.633891 2.675524 3.408149 40 H 3.780532 4.031947 2.685539 4.595064 2.151189 41 H 4.892343 7.140718 6.284070 9.783968 6.917653 42 H 7.643702 10.058447 9.635931 13.949695 10.628240 43 H 6.517895 8.777734 8.669779 13.640894 9.878395 44 H 3.392389 5.151427 5.020127 9.901177 6.141870 45 H 2.548683 3.919530 3.537347 8.147145 4.488079 46 H 2.767623 4.802475 4.192179 8.574679 5.087204 47 H 2.691305 4.483263 4.393500 9.426793 5.577452 48 H 3.436142 5.707719 5.404684 10.243145 6.527592 21 22 23 24 25 21 C 0.000000 22 C 1.385211 0.000000 23 C 2.412046 1.402405 0.000000 24 C 2.788625 2.426155 1.401397 0.000000 25 C 2.414405 2.789184 2.412394 1.386268 0.000000 26 C 8.043151 9.087081 9.047074 7.940491 6.728053 27 C 8.711527 9.622296 9.383028 8.163444 7.076346 28 C 10.094933 11.006217 10.743031 9.501662 8.438426 29 C 10.854161 11.865160 11.728513 10.541724 9.397131 30 C 10.334282 11.444969 11.470928 10.378542 9.145439 31 C 8.979440 10.113649 10.200442 9.160099 7.895754 32 H 7.861868 8.311329 8.054478 7.303101 6.795887 33 H 9.096808 10.059048 10.117604 9.213708 8.158706 34 H 5.121555 6.014698 5.862846 4.747121 3.557932 35 H 6.803754 8.074327 8.405259 7.547670 6.172161 36 H 2.933448 4.253106 5.274757 5.285161 4.288452 37 H 1.085246 2.133613 3.390311 3.873606 3.402768 38 H 2.148075 1.084722 2.157777 3.408163 3.873868 39 H 3.873408 3.408487 2.157043 1.084794 2.148729 40 H 3.395998 3.873367 3.396029 2.143914 1.084205 41 H 8.264828 9.060977 8.690536 7.419412 6.433585 42 H 11.931658 12.931742 12.766381 11.559053 10.436133 43 H 11.062894 12.225805 12.334926 11.288418 10.022644 44 H 7.104125 8.264156 8.581178 7.805065 6.568005 45 H 5.425259 6.530352 6.836518 6.119722 4.927081 46 H 6.445158 7.431059 7.308595 6.148928 4.919161 47 H 6.777352 7.931359 8.083567 7.115327 5.804326 48 H 7.833682 8.936038 8.936193 7.822015 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.410433 1.386869 0.000000 29 C 2.828404 2.430062 1.386609 0.000000 30 C 2.445489 2.787377 2.383817 1.391352 0.000000 31 C 1.396609 2.381108 2.725030 2.396364 1.385496 32 H 5.661439 5.657573 6.495484 7.265181 7.268975 33 H 3.143377 3.635241 4.049697 4.068487 3.623718 34 H 3.196999 3.610591 4.996171 5.879270 5.637313 35 H 2.762589 4.041051 4.999198 5.054952 4.101727 36 H 7.302528 8.318125 9.605329 10.031382 9.213900 37 H 8.341989 9.151415 10.521601 11.166904 10.522630 38 H 10.064355 10.644966 12.031047 12.860540 12.394296 39 H 8.166776 8.205492 9.489950 10.622576 10.600921 40 H 5.910619 6.142852 7.482183 8.489802 8.329955 41 H 2.146743 1.082754 2.148972 3.406010 3.870054 42 H 3.912347 3.406062 2.147926 1.084161 2.165289 43 H 3.412532 3.871322 3.381953 2.165238 1.084496 44 H 2.733486 3.980156 4.918420 4.974874 4.042799 45 H 3.462176 4.492195 5.717559 6.138461 5.431931 46 H 3.323233 3.654856 4.736960 5.442155 5.224886 47 H 4.009496 4.729207 5.642592 5.963696 5.409814 48 H 2.667239 3.193015 3.930802 4.239086 3.851484 31 32 33 34 35 31 C 0.000000 32 H 6.517685 0.000000 33 H 3.127436 4.160755 0.000000 34 H 4.436991 4.970082 4.927782 0.000000 35 H 2.830084 7.123360 4.803985 3.491861 0.000000 36 H 7.854048 8.696017 8.563025 5.242947 5.204951 37 H 9.144756 8.310815 9.274379 5.647895 6.815630 38 H 11.047111 9.059938 10.899887 7.037108 8.943356 39 H 9.459226 7.366962 9.486850 5.034639 8.086845 40 H 7.139461 6.444571 7.569639 2.776027 5.630236 41 H 3.369213 5.304515 4.178360 3.168205 4.521552 42 H 3.390742 8.053110 4.835713 6.933001 6.062378 43 H 2.135913 8.060618 4.145829 6.558734 4.573323 44 H 2.800127 5.152930 2.700030 3.637967 2.571925 45 H 4.103644 4.586016 3.797702 2.551851 3.016526 46 H 4.248709 7.402558 6.236281 2.666795 3.062497 47 H 4.431111 8.586168 6.842926 3.901232 2.516826 48 H 3.068113 7.893278 5.738808 3.760150 2.475840 36 37 38 39 40 36 H 0.000000 37 H 2.316611 0.000000 38 H 4.715126 2.458973 0.000000 39 H 6.298951 4.958348 4.303108 0.000000 40 H 4.759007 4.298982 4.958063 2.474680 0.000000 41 H 8.217748 8.815637 10.105293 7.359826 5.455685 42 H 11.094246 12.250165 13.932388 11.598677 9.508550 43 H 9.723191 11.167869 13.143831 11.563155 9.248854 44 H 6.043299 7.111734 9.070982 8.321723 6.125679 45 H 4.825652 5.520291 7.347444 6.694675 4.616552 46 H 5.813637 6.882512 8.457577 6.374147 4.037098 47 H 5.373422 6.966717 8.862628 7.532158 5.144340 48 H 6.703710 8.113957 9.926246 8.087177 5.700934 41 42 43 44 45 41 H 0.000000 42 H 4.290922 0.000000 43 H 4.954069 2.524593 0.000000 44 H 4.464496 5.974684 4.522584 0.000000 45 H 4.568043 7.197529 6.081211 1.773208 0.000000 46 H 3.495711 6.397547 6.059817 4.767968 4.402685 47 H 4.898510 6.878156 5.989432 4.920197 4.819642 48 H 3.557117 5.136342 4.548379 4.419649 4.734258 46 47 48 46 H 0.000000 47 H 1.775855 0.000000 48 H 1.773953 1.771653 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301345 0.0722029 0.0654679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2486737989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000477 -0.000219 0.000401 Rot= 1.000000 0.000010 -0.000011 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3516 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037464 A.U. after 7 cycles NFock= 7 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 -0.000021399 -0.000003787 0.000000396 2 9 0.000007606 -0.000003068 -0.000002086 3 9 0.000015902 -0.000004348 -0.000006521 4 8 0.000007149 -0.000029585 0.000035713 5 7 0.000008038 0.000035466 -0.000010029 6 7 0.000011884 -0.000013885 0.000015412 7 7 0.000008118 0.000012223 -0.000008353 8 7 -0.000017884 0.000004797 -0.000016915 9 7 0.000007103 0.000005381 0.000003571 10 6 -0.000023243 -0.000007061 -0.000001196 11 6 -0.000003685 -0.000016479 0.000005569 12 6 -0.000009488 -0.000029268 -0.000004655 13 6 -0.000022250 0.000029961 -0.000002668 14 6 -0.000016375 0.000012013 0.000001813 15 6 0.000011000 0.000002646 -0.000002427 16 6 0.000058811 -0.000006004 -0.000004204 17 6 0.000001526 0.000009384 0.000000725 18 6 -0.000003637 -0.000005095 0.000003336 19 6 -0.000012832 -0.000012172 -0.000006522 20 6 -0.000007709 0.000001392 0.000005276 21 6 -0.000002456 -0.000003006 -0.000000534 22 6 0.000001288 0.000000019 0.000005027 23 6 -0.000000740 0.000007113 -0.000000244 24 6 0.000006323 -0.000000497 -0.000003871 25 6 0.000012547 -0.000002688 0.000000471 26 6 0.000000851 -0.000001542 0.000010929 27 6 0.000002336 0.000000259 -0.000001264 28 6 -0.000017017 0.000002966 0.000020627 29 6 -0.000002751 0.000005060 -0.000005187 30 6 0.000006386 -0.000001467 -0.000008001 31 6 -0.000003797 -0.000003710 0.000014757 32 1 -0.000001380 0.000000788 0.000000455 33 1 0.000001490 0.000005487 0.000003647 34 1 0.000004069 0.000016300 -0.000032090 35 1 -0.000004126 -0.000007805 -0.000001028 36 1 0.000002503 0.000000918 0.000000820 37 1 0.000000325 -0.000004477 0.000001680 38 1 -0.000003106 0.000000347 -0.000001167 39 1 -0.000000605 -0.000000067 -0.000001504 40 1 -0.000001621 -0.000000133 0.000000344 41 1 0.000003819 0.000000418 -0.000004691 42 1 -0.000001746 0.000001771 0.000000752 43 1 -0.000000216 0.000000777 0.000000589 44 1 0.000002284 0.000001613 -0.000001498 45 1 0.000001008 -0.000000511 -0.000003071 46 1 -0.000003256 -0.000001160 -0.000000408 47 1 -0.000001510 0.000001039 0.000000300 48 1 0.000000463 -0.000000324 -0.000002076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058811 RMS 0.000010909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036123 RMS 0.000005465 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.95D-07 DEPred=-3.09D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.39D-03 DXMaxT set to 5.56D-02 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00254 0.00276 0.00319 0.00754 0.00942 Eigenvalues --- 0.01079 0.01142 0.01289 0.01555 0.01622 Eigenvalues --- 0.01791 0.01866 0.02026 0.02063 0.02067 Eigenvalues --- 0.02129 0.02138 0.02151 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02204 0.02210 0.02228 Eigenvalues --- 0.02232 0.02240 0.02244 0.02255 0.02260 Eigenvalues --- 0.02360 0.02403 0.02491 0.02506 0.03050 Eigenvalues --- 0.03610 0.04428 0.04706 0.05093 0.05379 Eigenvalues --- 0.05536 0.05565 0.05620 0.05814 0.06022 Eigenvalues --- 0.07006 0.08092 0.08318 0.09617 0.12677 Eigenvalues --- 0.14734 0.15762 0.15917 0.15962 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16103 0.16361 0.17927 Eigenvalues --- 0.18930 0.19490 0.20424 0.22022 0.22101 Eigenvalues --- 0.22326 0.22852 0.23052 0.23461 0.23585 Eigenvalues --- 0.23831 0.24002 0.24624 0.24872 0.24971 Eigenvalues --- 0.24995 0.25013 0.25105 0.25418 0.25843 Eigenvalues --- 0.27269 0.27747 0.29010 0.29812 0.30052 Eigenvalues --- 0.31161 0.32468 0.33307 0.34436 0.34508 Eigenvalues --- 0.34523 0.34599 0.34631 0.34806 0.35326 Eigenvalues --- 0.35413 0.35424 0.35452 0.35484 0.35491 Eigenvalues --- 0.35662 0.35791 0.35841 0.35917 0.36032 Eigenvalues --- 0.37965 0.38946 0.40868 0.41603 0.42341 Eigenvalues --- 0.42901 0.43318 0.45356 0.45379 0.46335 Eigenvalues --- 0.46616 0.46785 0.46840 0.47391 0.47588 Eigenvalues --- 0.47831 0.48003 0.48519 0.50655 0.52046 Eigenvalues --- 0.52541 0.53758 0.54130 0.56477 0.59153 Eigenvalues --- 0.63080 0.63687 1.25944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.52629870D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99411 -0.02611 0.36267 -0.16399 -0.14146 RFO-DIIS coefs: -0.05416 0.03293 -0.00400 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037005 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00002 -0.00001 0.00006 0.00005 3.28635 R2 3.24195 0.00000 -0.00001 0.00001 0.00000 3.24196 R3 2.56215 -0.00001 0.00000 -0.00001 -0.00001 2.56215 R4 2.53690 0.00002 -0.00001 0.00002 0.00001 2.53691 R5 2.64908 0.00002 0.00002 -0.00001 0.00001 2.64909 R6 1.84462 -0.00004 0.00002 -0.00009 -0.00007 1.84455 R7 2.55139 0.00001 -0.00002 0.00002 0.00001 2.55139 R8 2.54575 -0.00001 0.00002 -0.00001 0.00001 2.54576 R9 2.72921 0.00001 0.00003 -0.00000 0.00003 2.72924 R10 2.49739 -0.00001 0.00000 -0.00001 -0.00001 2.49738 R11 2.56647 0.00001 0.00001 0.00000 0.00001 2.56649 R12 2.49521 -0.00000 -0.00000 -0.00001 -0.00001 2.49520 R13 2.46442 -0.00002 0.00002 -0.00004 -0.00002 2.46440 R14 2.60485 0.00001 -0.00000 0.00002 0.00002 2.60488 R15 2.19731 0.00000 0.00001 -0.00000 0.00001 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 -0.00001 0.00000 -0.00001 2.04304 R18 2.93749 -0.00002 0.00005 -0.00008 -0.00003 2.93746 R19 2.06268 -0.00000 -0.00002 0.00001 -0.00001 2.06267 R20 2.06265 -0.00000 -0.00002 -0.00000 -0.00002 2.06264 R21 2.96030 -0.00001 0.00011 -0.00008 0.00003 2.96032 R22 2.88179 -0.00002 0.00007 -0.00010 -0.00003 2.88176 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84233 -0.00001 0.00000 -0.00001 -0.00001 2.84232 R25 2.06689 -0.00000 -0.00003 0.00001 -0.00002 2.06688 R26 2.06411 -0.00000 0.00000 -0.00001 -0.00001 2.06410 R27 2.06581 0.00000 -0.00001 0.00001 -0.00001 2.06580 R28 2.06495 0.00000 0.00000 0.00001 0.00001 2.06496 R29 2.59233 -0.00000 0.00001 -0.00001 0.00000 2.59233 R30 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R31 2.77726 0.00001 0.00000 0.00001 0.00002 2.77728 R32 2.70174 -0.00000 -0.00003 0.00001 -0.00002 2.70172 R33 2.65068 0.00000 0.00003 -0.00001 0.00002 2.65070 R34 2.64943 0.00001 0.00004 0.00001 0.00004 2.64947 R35 2.61767 -0.00000 -0.00001 -0.00000 -0.00001 2.61766 R36 2.05082 -0.00000 -0.00001 0.00000 -0.00001 2.05081 R37 2.65016 0.00000 0.00003 -0.00001 0.00003 2.65019 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00002 -0.00000 0.00002 2.64827 R40 2.61967 -0.00000 -0.00001 -0.00001 -0.00002 2.61965 R41 2.04996 -0.00000 0.00000 0.00000 0.00001 2.04997 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63759 0.00000 0.00001 -0.00000 0.00000 2.63759 R44 2.63921 -0.00001 0.00002 -0.00003 -0.00001 2.63919 R45 2.62080 -0.00001 0.00001 -0.00001 -0.00000 2.62080 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62031 0.00001 0.00001 0.00001 0.00002 2.62033 R48 2.62927 -0.00001 -0.00001 -0.00000 -0.00002 2.62926 R49 2.04877 -0.00000 0.00001 -0.00000 0.00000 2.04877 R50 2.61821 0.00001 0.00000 0.00001 0.00001 2.61822 R51 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A1 1.56350 -0.00000 0.00000 0.00000 0.00000 1.56351 A2 1.86119 -0.00000 0.00010 -0.00012 -0.00002 1.86117 A3 1.91339 0.00001 0.00000 0.00002 0.00002 1.91341 A4 2.10694 -0.00001 -0.00000 -0.00005 -0.00006 2.10688 A5 2.26232 0.00001 0.00001 0.00003 0.00004 2.26235 A6 1.78618 -0.00001 -0.00000 -0.00004 -0.00004 1.78614 A7 1.78442 -0.00001 -0.00001 -0.00002 -0.00003 1.78439 A8 1.96185 0.00000 -0.00003 0.00003 -0.00000 1.96185 A9 2.01201 0.00001 0.00001 0.00003 0.00004 2.01206 A10 2.12086 -0.00001 -0.00001 -0.00001 -0.00002 2.12083 A11 2.15029 -0.00001 0.00000 -0.00002 -0.00002 2.15027 A12 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A13 2.14600 0.00000 -0.00003 0.00003 0.00000 2.14601 A14 2.20839 -0.00000 0.00002 -0.00003 -0.00001 2.20838 A15 1.96922 0.00001 0.00003 0.00000 0.00003 1.96924 A16 1.90189 -0.00000 0.00005 -0.00002 0.00003 1.90192 A17 1.85508 -0.00000 0.00001 -0.00002 -0.00001 1.85507 A18 1.92683 0.00000 -0.00000 0.00001 0.00001 1.92684 A19 1.91225 -0.00000 -0.00004 -0.00001 -0.00004 1.91221 A20 1.89607 0.00000 -0.00005 0.00004 -0.00001 1.89605 A21 1.91971 0.00000 -0.00005 0.00006 0.00001 1.91972 A22 1.92580 -0.00000 0.00001 -0.00006 -0.00005 1.92575 A23 1.87005 -0.00000 0.00002 -0.00003 -0.00002 1.87003 A24 1.90829 -0.00000 0.00002 -0.00001 0.00002 1.90831 A25 1.91405 0.00000 -0.00001 0.00004 0.00002 1.91407 A26 1.92572 0.00000 0.00001 0.00000 0.00002 1.92574 A27 1.94561 0.00000 -0.00002 -0.00003 -0.00004 1.94557 A28 1.92908 -0.00002 -0.00003 -0.00007 -0.00010 1.92898 A29 1.88407 0.00001 0.00006 0.00005 0.00011 1.88418 A30 1.91117 0.00001 0.00006 -0.00000 0.00006 1.91123 A31 1.90307 -0.00001 -0.00002 -0.00001 -0.00003 1.90305 A32 1.88964 0.00000 -0.00006 0.00006 0.00000 1.88965 A33 1.92263 0.00000 0.00002 -0.00001 0.00002 1.92265 A34 1.92794 -0.00000 -0.00001 -0.00002 -0.00004 1.92790 A35 1.93057 0.00000 -0.00001 0.00003 0.00001 1.93059 A36 1.89712 -0.00000 0.00001 -0.00001 -0.00000 1.89712 A37 1.89472 -0.00000 0.00001 0.00000 0.00001 1.89473 A38 1.88998 0.00000 -0.00001 0.00000 -0.00001 1.88997 A39 1.98146 0.00000 0.00001 -0.00002 -0.00001 1.98145 A40 2.14003 -0.00002 0.00005 -0.00008 -0.00004 2.13999 A41 2.16142 0.00001 -0.00006 0.00010 0.00005 2.16146 A42 1.92827 0.00000 -0.00000 -0.00000 -0.00001 1.92826 A43 2.10717 0.00000 -0.00001 0.00002 0.00001 2.10718 A44 2.24744 -0.00000 0.00002 -0.00003 -0.00001 2.24743 A45 1.98961 -0.00000 0.00002 -0.00000 0.00001 1.98962 A46 2.08838 0.00000 -0.00001 0.00001 -0.00000 2.08838 A47 2.20508 -0.00000 -0.00000 -0.00000 -0.00001 2.20507 A48 2.11613 0.00000 -0.00001 0.00002 0.00001 2.11614 A49 2.09320 -0.00000 -0.00001 -0.00001 -0.00002 2.09319 A50 2.07385 -0.00000 0.00002 -0.00001 0.00001 2.07385 A51 2.10919 -0.00000 -0.00001 0.00000 -0.00001 2.10919 A52 2.09759 0.00000 0.00002 0.00001 0.00003 2.09763 A53 2.07622 -0.00000 -0.00001 -0.00001 -0.00002 2.07620 A54 2.09136 -0.00000 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-0.01157 0.00000 -0.00001 0.00002 0.00002 -0.01155 D80 3.10973 0.00000 0.00003 0.00004 0.00006 3.10979 D81 -3.13077 -0.00000 -0.00001 -0.00001 -0.00002 -3.13079 D82 0.00324 -0.00000 -0.00002 -0.00002 -0.00003 0.00321 D83 0.00846 -0.00000 0.00000 -0.00002 -0.00002 0.00844 D84 -3.14072 -0.00000 -0.00001 -0.00002 -0.00003 -3.14074 D85 0.00641 -0.00000 0.00001 -0.00003 -0.00002 0.00639 D86 3.13813 0.00000 0.00002 0.00000 0.00002 3.13814 D87 -3.11514 -0.00000 -0.00002 -0.00004 -0.00006 -3.11520 D88 0.01657 -0.00000 -0.00002 -0.00001 -0.00002 0.01655 D89 3.14043 0.00000 -0.00002 0.00005 0.00003 3.14045 D90 0.00201 0.00000 -0.00002 0.00002 0.00001 0.00202 D91 0.00866 0.00000 -0.00002 0.00001 -0.00001 0.00865 D92 -3.12976 -0.00000 -0.00002 -0.00001 -0.00003 -3.12979 D93 3.13969 -0.00000 0.00001 -0.00004 -0.00002 3.13967 D94 0.00111 -0.00000 0.00001 -0.00001 0.00000 0.00111 D95 -0.00508 -0.00000 0.00001 -0.00002 -0.00000 -0.00508 D96 3.13952 0.00000 0.00001 0.00001 0.00002 3.13955 D97 -0.00023 0.00000 -0.00000 0.00001 0.00001 -0.00022 D98 -3.13420 0.00000 0.00000 0.00002 0.00002 -3.13418 D99 3.13834 -0.00000 -0.00000 -0.00002 -0.00002 3.13832 D100 0.00437 -0.00000 0.00001 -0.00001 -0.00001 0.00437 D101 -3.12675 -0.00000 -0.00002 -0.00005 -0.00008 -3.12683 D102 0.01154 -0.00000 0.00001 -0.00006 -0.00005 0.01149 D103 -0.00053 -0.00000 0.00005 -0.00001 0.00004 -0.00049 D104 3.13777 0.00000 0.00008 -0.00003 0.00006 3.13783 D105 -0.01275 0.00000 0.00008 0.00004 0.00012 -0.01264 D106 3.12648 0.00000 0.00001 0.00007 0.00007 3.12655 D107 -3.13857 -0.00000 0.00000 -0.00000 0.00000 -3.13857 D108 0.00066 0.00000 -0.00007 0.00002 -0.00004 0.00062 D109 -3.14134 -0.00000 -0.00001 -0.00000 -0.00001 -3.14135 D110 0.00006 -0.00000 -0.00001 0.00000 -0.00001 0.00005 D111 0.00358 -0.00000 -0.00004 0.00001 -0.00003 0.00355 D112 -3.13821 -0.00000 -0.00004 0.00001 -0.00003 -3.13824 D113 -3.14148 0.00000 -0.00002 0.00000 -0.00002 -3.14150 D114 -0.00072 0.00000 -0.00001 0.00001 0.00000 -0.00072 D115 0.00031 0.00000 -0.00002 0.00000 -0.00002 0.00029 D116 3.14107 0.00000 -0.00000 0.00001 0.00000 3.14107 D117 -0.00019 0.00000 0.00001 0.00001 0.00001 -0.00017 D118 -3.14083 -0.00000 0.00001 0.00000 0.00001 -3.14082 D119 -3.14093 -0.00000 -0.00001 0.00000 -0.00001 -3.14094 D120 0.00161 -0.00000 -0.00001 -0.00000 -0.00001 0.00160 D121 3.13897 0.00000 -0.00003 0.00000 -0.00002 3.13894 D122 -0.00031 -0.00000 0.00004 -0.00002 0.00002 -0.00029 D123 -0.00355 0.00000 -0.00003 0.00001 -0.00002 -0.00357 D124 3.14036 -0.00000 0.00004 -0.00002 0.00002 3.14038 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002001 0.000006 NO RMS Displacement 0.000370 0.000004 NO Predicted change in Energy=-2.698108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962579 7.976127 6.689929 2 9 0 -2.017473 10.804629 2.789662 3 9 0 2.371198 9.380536 -0.060023 4 8 0 1.086035 8.435395 4.457275 5 7 0 1.113842 11.200917 5.099946 6 7 0 2.097378 10.929474 5.984168 7 7 0 2.721426 12.601808 4.592058 8 7 0 -0.484284 7.381108 6.490453 9 7 0 3.759859 4.203746 11.983629 10 6 0 3.034893 11.794203 5.638012 11 6 0 1.504682 12.195300 4.279409 12 6 0 -0.113110 10.439054 5.104431 13 6 0 -0.055376 9.197290 4.171177 14 6 0 -1.348845 8.336728 4.372181 15 6 0 -1.355569 7.109327 3.451447 16 6 0 -1.468621 7.891276 5.803795 17 6 0 -2.181089 7.280471 8.049530 18 6 0 -0.860538 7.035128 7.770621 19 6 0 2.978954 4.687866 11.270997 20 6 0 0.126751 6.441882 8.683447 21 6 0 -0.105789 6.378609 10.065281 22 6 0 0.823259 5.802837 10.916249 23 6 0 2.016805 5.281716 10.395999 24 6 0 2.264622 5.348271 9.018286 25 6 0 1.326258 5.923407 8.175428 26 6 0 0.059122 9.650936 2.719762 27 6 0 1.176821 9.302364 1.959911 28 6 0 1.284631 9.732055 0.645703 29 6 0 0.311564 10.509929 0.036797 30 6 0 -0.808063 10.865426 0.782380 31 6 0 -0.913287 10.434979 2.095109 32 1 0 3.977653 11.847391 6.165611 33 1 0 0.878275 12.586975 3.490072 34 1 0 0.930334 8.013186 5.323449 35 1 0 -2.212117 8.965147 4.135271 36 1 0 -2.731131 7.072361 8.955927 37 1 0 -1.013358 6.799677 10.485723 38 1 0 0.636700 5.761023 11.983990 39 1 0 3.188763 4.946827 8.616304 40 1 0 1.513841 5.969243 7.108560 41 1 0 1.957107 8.698294 2.405574 42 1 0 0.430994 10.827423 -0.992931 43 1 0 -1.601474 11.471546 0.359001 44 1 0 -0.938089 11.093263 4.816635 45 1 0 -0.268318 10.114765 6.135023 46 1 0 -0.467910 6.498823 3.631479 47 1 0 -2.243755 6.498961 3.634775 48 1 0 -1.360353 7.415316 2.402445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909759 0.000000 3 F 8.716845 5.423023 0.000000 4 O 4.646175 4.245700 4.790712 0.000000 5 N 5.435487 3.911469 5.614268 2.839350 0.000000 6 N 5.901146 5.210802 6.245512 3.094292 1.350138 7 N 7.622723 5.379187 5.669313 4.477909 2.191980 8 N 2.556518 5.269443 7.420258 2.776911 4.367889 9 N 9.351218 12.707410 13.182454 9.038926 10.165968 10 C 7.187065 5.883771 6.223655 4.058790 2.081331 11 C 6.600640 4.069262 5.244464 3.787319 1.347158 12 C 4.086476 3.019669 5.827850 2.423099 1.444253 13 C 4.035738 2.888243 4.881074 1.401840 2.498840 14 C 2.847126 3.006986 5.879854 2.438364 3.846822 15 C 3.717739 3.811999 5.601572 2.954925 5.055358 16 C 1.739063 4.227750 7.165645 2.938614 4.256553 17 C 1.715569 6.333457 9.534067 4.991217 5.909866 18 C 2.544002 6.352762 8.789996 4.090007 5.327708 19 C 8.191499 11.589311 12.279354 8.003370 9.164080 20 C 3.983965 7.639893 9.493234 4.770204 6.038563 21 C 4.701735 8.728048 10.847525 6.091021 7.028279 22 C 6.075980 9.956360 11.647943 6.979810 7.940597 23 C 6.766761 10.229092 11.236294 6.788259 7.993776 24 C 6.296864 9.322228 9.934093 5.632248 7.136606 25 C 4.981414 8.000834 8.992569 4.493602 6.111941 26 C 5.262878 2.376582 3.625743 2.356065 3.029877 27 C 6.423908 3.626128 2.347931 2.645128 3.669917 28 C 7.593072 4.080548 1.342476 4.030986 4.693293 29 C 7.836091 3.617945 2.350956 4.944100 5.172677 30 C 6.920197 2.344259 3.608634 4.795572 4.737895 31 C 5.599814 1.355829 4.067467 3.684488 3.704721 32 H 7.964196 6.958874 6.886551 4.787649 3.123298 33 H 6.800821 3.471698 5.011311 4.267817 2.137368 34 H 4.125943 4.785582 5.738249 0.976094 3.200821 35 H 2.840358 2.287410 6.227344 3.355910 4.122047 36 H 2.450532 7.243063 10.613613 6.055286 6.833548 37 H 4.426234 8.733685 11.372282 6.589781 7.273410 38 H 6.774111 10.817498 12.695180 8.000350 8.786932 39 H 7.122260 9.765680 9.777772 5.821434 7.468850 40 H 4.923532 7.382684 7.985021 3.646126 5.618269 41 H 6.563576 4.514583 2.591542 2.244407 3.772778 42 H 8.869756 4.505943 2.593876 5.987957 6.142388 43 H 7.358751 2.554593 4.508882 5.765134 5.470168 44 H 4.162250 2.314519 6.137313 3.360131 2.074193 45 H 3.484356 3.837564 6.773826 2.733018 2.039969 46 H 4.214252 4.652932 5.476494 2.616677 5.173783 47 H 3.468816 4.393654 6.576686 3.938755 5.960585 48 H 4.611308 3.474074 4.883678 3.353760 5.265826 6 7 8 9 10 6 N 0.000000 7 N 2.263649 0.000000 8 N 4.417262 6.413750 0.000000 9 N 9.164758 11.235707 7.634354 0.000000 10 C 1.321557 1.358126 5.708473 9.920054 0.000000 11 C 2.204497 1.320403 5.658724 11.327214 2.085240 12 C 2.429137 3.602031 3.377849 10.059936 3.468582 13 C 3.304807 4.413447 2.976831 10.026261 4.294802 14 C 4.604051 5.899691 2.479466 10.055573 5.724824 15 C 5.738557 6.934712 3.173100 10.363790 6.782720 16 C 4.688233 6.419807 1.304105 8.895236 5.961708 17 C 5.990511 8.019065 2.306512 7.761329 7.307234 18 C 5.206401 7.343136 1.378441 6.863981 6.509316 19 C 8.227115 10.358814 6.488541 1.162768 9.068279 20 C 5.595352 7.836867 2.462667 5.394435 6.810235 21 C 6.497676 8.756570 3.731977 4.832527 7.667675 22 C 7.227116 9.477576 4.877322 3.509988 8.285383 23 C 7.167141 9.368349 5.090793 2.592456 8.129417 24 C 6.354815 8.509639 4.251922 3.512682 7.319126 25 C 5.518782 7.706366 2.870905 4.835498 6.619982 26 C 4.055304 4.393291 4.434583 11.366027 4.686682 27 C 4.437291 4.494478 5.193872 11.538757 4.815612 28 C 5.531146 5.086608 6.543479 12.854475 5.677941 29 C 6.223854 5.561816 7.216133 13.942219 6.359205 30 C 5.958547 5.475944 6.695327 13.809847 6.261637 31 C 4.943016 4.913354 5.369285 12.587668 5.476110 32 H 2.100221 2.150190 6.321558 9.608438 1.081659 33 H 3.233270 2.147510 6.161161 12.276912 3.145335 34 H 3.209871 4.979799 1.939733 8.177778 4.338687 35 H 5.084167 6.146040 3.322871 10.951355 6.147593 36 H 6.857345 8.907779 3.349956 7.715497 8.157903 37 H 6.855356 9.074614 4.071874 5.636150 8.051952 38 H 8.052598 10.285091 5.836114 3.489876 9.078658 39 H 6.626562 8.660929 4.892467 3.495311 7.468631 40 H 5.119440 7.195969 2.523474 5.650476 6.197279 41 H 4.219499 4.538977 4.937774 10.732662 4.603795 42 H 7.174062 6.291791 8.289503 14.944750 7.189184 43 H 6.754099 6.154976 7.454831 14.720624 7.033346 44 H 3.256382 3.964618 4.097280 10.995543 4.117106 45 H 2.506596 4.183861 2.765114 9.239726 3.738814 46 H 5.634405 6.952770 2.992061 9.638455 6.658593 47 H 6.632837 7.925538 3.468259 10.536354 7.740586 48 H 6.093763 6.953778 4.180967 11.328276 6.997266 11 12 13 14 15 11 C 0.000000 12 C 2.526324 0.000000 13 C 3.381355 1.554438 0.000000 14 C 4.799979 2.546174 1.566535 0.000000 15 C 5.893529 3.919584 2.562831 1.534376 0.000000 16 C 5.448754 2.969460 2.523565 1.504093 2.481485 17 C 7.207931 4.788193 4.820216 3.915508 4.674734 18 C 6.664098 4.387929 4.275422 3.671784 4.348083 19 C 10.364235 8.981290 8.941449 8.923996 9.262664 20 C 7.375369 5.370686 5.290182 4.935062 5.478739 21 C 8.360851 6.410717 6.533603 6.147423 6.770428 22 C 9.239890 7.493231 7.601994 7.345983 7.885270 23 C 9.245139 7.689952 7.640292 7.546329 7.933465 24 C 8.361595 6.847477 6.609978 6.601084 6.869992 25 C 7.385625 5.647466 5.353621 5.238796 5.560090 26 C 3.316011 2.517428 1.524962 2.537716 2.999415 27 C 3.722451 3.583852 2.533583 3.623601 3.667027 28 C 4.395431 4.725864 3.809272 4.771663 4.660640 29 C 4.718448 5.085891 4.353247 5.125945 5.099339 30 C 4.398473 4.398282 3.851384 4.424187 4.640254 31 C 3.703575 3.113892 2.564750 3.126887 3.618733 32 H 3.129598 4.454645 5.221698 6.626668 7.632771 33 H 1.081133 2.864012 3.581281 4.878809 5.915757 34 H 4.348560 2.649826 1.923917 2.490832 3.089774 35 H 4.926384 2.741807 2.169496 1.093744 2.155309 36 H 8.127512 5.746536 5.879526 4.951774 5.673873 37 H 8.600675 6.558492 6.822007 6.312723 7.049399 38 H 10.075410 8.353114 8.563116 8.277456 8.865177 39 H 8.613080 7.307542 6.953418 7.077704 7.211318 40 H 6.838711 5.161658 4.637990 4.613863 4.786208 41 H 3.993118 3.820978 2.723313 3.863624 3.820012 42 H 5.551708 6.133899 5.437086 6.177039 6.063707 43 H 5.053872 5.079407 4.700568 5.098678 5.352816 44 H 2.733172 1.091516 2.188725 2.822188 4.231994 45 H 3.303855 1.091500 2.178026 2.727006 4.173290 46 H 6.063068 4.221480 2.782658 2.168544 1.092276 47 H 6.849424 4.714220 3.515353 2.173021 1.093174 48 H 5.880448 4.242562 2.829630 2.174625 1.092730 16 17 18 19 20 16 C 0.000000 17 C 2.433930 0.000000 18 C 2.229609 1.371801 0.000000 19 C 7.741644 6.612526 5.701226 0.000000 20 C 3.596992 2.535983 1.469671 4.231672 0.000000 21 C 4.722894 3.030425 2.503223 3.718602 1.402691 22 C 5.979253 4.407673 3.774743 2.452760 2.424646 23 C 6.328217 5.207998 4.271553 1.429690 2.801985 24 C 5.544089 4.943301 3.764144 2.453796 2.424581 25 C 4.160349 3.762838 2.486336 3.720284 1.402039 26 C 3.865445 6.248526 5.761892 10.309273 6.772602 27 C 4.874934 7.242035 6.561672 10.546924 7.381797 28 C 6.129828 8.534526 7.914520 11.883243 8.761921 29 C 6.579109 8.991474 8.559211 12.931304 9.557600 30 C 5.873374 8.218794 7.969281 12.748131 9.103212 31 C 4.531355 6.856630 6.616132 11.505467 7.773847 32 H 6.741192 7.895316 7.010137 8.849925 7.098484 33 H 5.736796 7.635925 7.222851 11.285016 8.080724 34 H 2.449608 4.201112 3.186294 7.115331 3.795304 35 H 2.118953 4.261517 4.332149 9.806169 5.702901 36 H 3.492919 1.080468 2.214826 6.606848 2.939259 37 H 4.829006 2.744047 2.729573 4.584208 2.162421 38 H 6.867690 5.072340 4.649467 2.673234 3.408402 39 H 6.186373 5.882384 4.633899 2.675533 3.408169 40 H 3.780437 4.032028 2.685538 4.595037 2.151203 41 H 4.892321 7.140667 6.284025 9.783836 6.917607 42 H 7.643624 10.058328 9.635840 13.949559 10.628162 43 H 6.517804 8.777545 8.669654 13.640759 9.878293 44 H 3.392444 5.151121 5.020010 9.901067 6.141780 45 H 2.548400 3.918833 3.536957 8.147039 4.487830 46 H 2.767546 4.802618 4.192169 8.574537 5.087165 47 H 2.691472 4.483831 4.393858 9.427017 5.577781 48 H 3.436196 5.708009 5.404783 10.243036 6.527637 21 22 23 24 25 21 C 0.000000 22 C 1.385204 0.000000 23 C 2.412043 1.402419 0.000000 24 C 2.788663 2.426195 1.401405 0.000000 25 C 2.414437 2.789201 2.412375 1.386260 0.000000 26 C 8.043131 9.087033 9.046945 7.940312 6.727882 27 C 8.711512 9.622249 9.382897 8.163260 7.076181 28 C 10.094915 11.006168 10.742898 9.501478 8.438264 29 C 10.854145 11.865117 11.728389 10.541550 9.396973 30 C 10.334261 11.444925 11.470805 10.378368 9.145274 31 C 8.979411 10.113597 10.200310 9.159917 7.895577 32 H 7.860630 8.309958 8.052900 7.301424 6.794326 33 H 9.096459 10.058611 10.117059 9.213140 8.158211 34 H 5.121559 6.014692 5.862773 4.746990 3.557769 35 H 6.803809 8.074366 8.405246 7.547637 6.172127 36 H 2.933323 4.253027 5.274762 5.285255 4.288552 37 H 1.085243 2.133589 3.390301 3.873642 3.402810 38 H 2.148057 1.084723 2.157809 3.408210 3.873887 39 H 3.873449 3.408535 2.157071 1.084797 2.148722 40 H 3.396024 3.873382 3.396015 2.143905 1.084203 41 H 8.264840 9.060953 8.690424 7.419244 6.433443 42 H 11.931644 12.931702 12.766260 11.558882 10.435981 43 H 11.062863 12.225755 12.334799 11.288242 10.022475 44 H 7.104151 8.264154 8.581071 7.804881 6.567814 45 H 5.425145 6.530267 6.836378 6.119514 4.926805 46 H 6.445106 7.430975 7.308481 6.148836 4.919108 47 H 6.777668 7.931647 8.083823 7.115598 5.804635 48 H 7.833757 8.936057 8.936126 7.821922 6.539955 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.410430 1.386867 0.000000 29 C 2.828409 2.430072 1.386619 0.000000 30 C 2.445495 2.787383 2.383816 1.391343 0.000000 31 C 1.396601 2.381102 2.725019 2.396357 1.385502 32 H 5.661553 5.657715 6.495875 7.265767 7.269561 33 H 3.143997 3.635821 4.050448 4.069446 3.624785 34 H 3.196939 3.610557 4.996133 5.879225 5.637251 35 H 2.762698 4.041139 4.999248 5.054978 4.101744 36 H 7.302350 8.318007 9.605214 10.031238 9.213707 37 H 8.342065 9.151491 10.521672 11.166980 10.522705 38 H 10.064340 10.644951 12.031029 12.860530 12.394287 39 H 8.166547 8.205253 9.489710 10.622349 10.600698 40 H 5.910382 6.142627 7.481966 8.489589 8.329730 41 H 2.146761 1.082756 2.148960 3.406014 3.870062 42 H 3.912353 3.406074 2.147941 1.084162 2.165280 43 H 3.412535 3.871328 3.381956 2.165234 1.084496 44 H 2.733426 3.980080 4.918338 4.974813 4.042775 45 H 3.462132 4.492213 5.717582 6.138466 5.431906 46 H 3.323373 3.655013 4.737093 5.442269 5.224968 47 H 4.009418 4.729120 5.642425 5.963469 5.409564 48 H 2.667132 3.192810 3.930568 4.238894 3.851349 31 32 33 34 35 31 C 0.000000 32 H 6.518067 0.000000 33 H 3.128371 4.160726 0.000000 34 H 4.436913 4.969559 4.927832 0.000000 35 H 2.830128 7.123403 4.804628 3.491847 0.000000 36 H 7.853826 8.694514 8.562380 5.242745 5.204877 37 H 9.144826 8.309813 9.274170 5.647975 6.815756 38 H 11.047094 9.058664 10.899479 7.037135 8.943409 39 H 9.458996 7.365191 9.486226 5.034477 8.086783 40 H 7.139219 6.442993 7.569134 2.775754 5.630156 41 H 3.369217 5.304460 4.178738 3.168222 4.521669 42 H 3.390737 8.053810 4.836673 6.932959 6.062389 43 H 2.135917 8.061305 4.146920 6.558662 4.573307 44 H 2.800117 5.152957 2.700023 3.637958 2.572214 45 H 4.103587 4.585979 3.797666 2.551872 3.016453 46 H 4.248779 7.402165 6.236811 2.666673 3.062486 47 H 4.430909 8.585846 6.843386 3.901197 2.516658 48 H 3.068010 7.892973 5.739377 3.759915 2.475916 36 37 38 39 40 36 H 0.000000 37 H 2.316328 0.000000 38 H 4.714983 2.458922 0.000000 39 H 6.299078 4.958387 4.303168 0.000000 40 H 4.759141 4.299022 4.958079 2.474670 0.000000 41 H 8.217686 8.815737 10.105300 7.359596 5.455482 42 H 11.094111 12.250241 13.932380 11.598452 9.508345 43 H 9.722967 11.167934 13.143815 11.562931 9.248625 44 H 6.042879 7.111899 9.071038 8.321482 6.125395 45 H 4.824850 5.520279 7.347418 6.694456 4.616191 46 H 5.813851 6.882492 8.457480 6.374043 4.037064 47 H 5.374102 6.967050 8.862898 7.532397 5.144639 48 H 6.704087 8.114111 9.926274 8.087023 5.700845 41 42 43 44 45 41 H 0.000000 42 H 4.290926 0.000000 43 H 4.954077 2.524587 0.000000 44 H 4.464443 5.974623 4.522574 0.000000 45 H 4.568117 7.197545 6.081167 1.773189 0.000000 46 H 3.495887 6.397654 6.059872 4.768076 4.402568 47 H 4.898494 6.877902 5.989142 4.920281 4.819505 48 H 3.556906 5.136144 4.548274 4.419719 4.734100 46 47 48 46 H 0.000000 47 H 1.775849 0.000000 48 H 1.773962 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301341 0.0722071 0.0654713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718633843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000123 -0.000015 0.000068 Rot= 1.000000 0.000002 -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3249 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2793 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037466 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012556 0.000004032 0.000000743 2 9 0.000004651 -0.000003028 -0.000001036 3 9 0.000013210 -0.000002810 -0.000006721 4 8 0.000008084 -0.000009787 0.000004946 5 7 -0.000011186 0.000019264 -0.000015250 6 7 0.000007991 0.000003593 0.000005220 7 7 0.000009285 0.000003192 0.000002715 8 7 -0.000018534 0.000004181 -0.000004639 9 7 -0.000003276 -0.000005312 -0.000002248 10 6 0.000000939 -0.000003699 0.000002728 11 6 -0.000015184 -0.000019873 0.000008732 12 6 -0.000003277 -0.000024123 -0.000003812 13 6 -0.000015411 0.000026517 -0.000009975 14 6 0.000000229 0.000001853 0.000000686 15 6 0.000005192 0.000000377 0.000000384 16 6 0.000030078 -0.000010244 -0.000000199 17 6 0.000001285 0.000001330 -0.000008811 18 6 0.000004409 -0.000005007 0.000007628 19 6 0.000008535 0.000007714 0.000006955 20 6 0.000001435 -0.000000226 0.000000315 21 6 -0.000000022 -0.000001666 -0.000013383 22 6 0.000010434 -0.000006234 -0.000002354 23 6 -0.000009237 -0.000001869 -0.000001455 24 6 -0.000000410 -0.000002097 0.000006056 25 6 -0.000006505 0.000006044 0.000003381 26 6 -0.000002210 -0.000005115 0.000003764 27 6 0.000003823 0.000000565 -0.000001709 28 6 -0.000018315 0.000006934 0.000017179 29 6 0.000005813 -0.000001846 -0.000007131 30 6 0.000002742 -0.000001332 -0.000001163 31 6 -0.000002242 0.000006744 0.000011195 32 1 0.000000836 0.000001662 0.000001059 33 1 -0.000001573 0.000003402 -0.000000257 34 1 0.000004113 -0.000000339 -0.000000566 35 1 -0.000001866 0.000001861 -0.000001269 36 1 0.000001111 -0.000000053 -0.000001610 37 1 -0.000000701 -0.000002183 -0.000000029 38 1 0.000000809 -0.000001500 -0.000001817 39 1 -0.000001815 0.000000522 0.000002110 40 1 -0.000001843 0.000001043 -0.000000172 41 1 0.000001941 0.000001683 -0.000003219 42 1 -0.000000675 0.000001247 0.000001617 43 1 0.000000102 0.000000568 0.000000669 44 1 0.000002213 0.000004987 -0.000003747 45 1 0.000001066 0.000001952 0.000004206 46 1 -0.000001402 -0.000000765 -0.000001654 47 1 -0.000002703 -0.000002049 0.000000089 48 1 0.000000618 -0.000000108 0.000001850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030078 RMS 0.000007225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016456 RMS 0.000003742 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.19D-08 DEPred=-2.70D-08 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.82D-03 DXMaxT set to 5.56D-02 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00300 0.00330 0.00754 0.00915 Eigenvalues --- 0.00952 0.01103 0.01312 0.01568 0.01628 Eigenvalues --- 0.01791 0.01867 0.02025 0.02058 0.02067 Eigenvalues --- 0.02129 0.02137 0.02156 0.02173 0.02174 Eigenvalues --- 0.02178 0.02202 0.02204 0.02209 0.02228 Eigenvalues --- 0.02233 0.02242 0.02253 0.02259 0.02261 Eigenvalues --- 0.02366 0.02405 0.02474 0.02508 0.03071 Eigenvalues --- 0.04392 0.04470 0.04759 0.05090 0.05383 Eigenvalues --- 0.05551 0.05614 0.05675 0.05954 0.06322 Eigenvalues --- 0.07017 0.08058 0.08315 0.09646 0.12678 Eigenvalues --- 0.15056 0.15603 0.15810 0.15963 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16019 0.16143 0.16551 0.18229 Eigenvalues --- 0.18828 0.19466 0.20370 0.21699 0.22051 Eigenvalues --- 0.22140 0.22592 0.22911 0.23315 0.23597 Eigenvalues --- 0.23868 0.24541 0.24774 0.24891 0.24907 Eigenvalues --- 0.24997 0.25014 0.25160 0.25562 0.25888 Eigenvalues --- 0.26762 0.27390 0.29022 0.29752 0.30316 Eigenvalues --- 0.30835 0.31825 0.33284 0.34432 0.34465 Eigenvalues --- 0.34532 0.34576 0.34728 0.34800 0.35324 Eigenvalues --- 0.35414 0.35443 0.35455 0.35485 0.35492 Eigenvalues --- 0.35664 0.35782 0.35849 0.35963 0.36013 Eigenvalues --- 0.38465 0.39064 0.40983 0.41595 0.42335 Eigenvalues --- 0.42862 0.43240 0.45375 0.45771 0.46437 Eigenvalues --- 0.46646 0.46781 0.46924 0.47463 0.47588 Eigenvalues --- 0.47856 0.47999 0.49257 0.50842 0.51879 Eigenvalues --- 0.53385 0.54037 0.54490 0.55994 0.59298 Eigenvalues --- 0.63081 0.64207 1.26000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.11278635D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06294 0.34016 -0.27904 -0.25006 0.05980 RFO-DIIS coefs: 0.09890 0.02169 -0.05573 0.00135 0.00000 Iteration 1 RMS(Cart)= 0.00037437 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 0.00001 0.00003 0.00001 0.00004 3.28639 R2 3.24196 -0.00000 0.00000 -0.00000 0.00000 3.24196 R3 2.56215 -0.00001 0.00001 -0.00002 -0.00001 2.56213 R4 2.53691 0.00001 -0.00001 0.00004 0.00003 2.53694 R5 2.64909 0.00002 -0.00006 0.00010 0.00004 2.64913 R6 1.84455 -0.00000 -0.00009 0.00005 -0.00004 1.84451 R7 2.55139 0.00001 0.00001 0.00001 0.00002 2.55141 R8 2.54576 -0.00002 0.00001 -0.00003 -0.00002 2.54574 R9 2.72924 -0.00000 -0.00001 0.00003 0.00001 2.72926 R10 2.49738 -0.00000 -0.00001 0.00000 -0.00001 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49520 0.00001 -0.00001 0.00003 0.00001 2.49521 R13 2.46440 -0.00001 -0.00001 -0.00002 -0.00003 2.46437 R14 2.60488 0.00000 0.00002 -0.00001 0.00001 2.60488 R15 2.19731 -0.00000 -0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04305 R18 2.93746 -0.00001 -0.00003 -0.00003 -0.00005 2.93741 R19 2.06267 0.00000 0.00001 -0.00001 0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 0.00000 2.06264 R21 2.96032 -0.00000 -0.00007 0.00006 -0.00001 2.96031 R22 2.88176 -0.00001 -0.00007 0.00002 -0.00004 2.88172 R23 2.89955 0.00000 -0.00001 0.00002 0.00000 2.89955 R24 2.84232 -0.00000 0.00001 -0.00002 -0.00002 2.84231 R25 2.06688 0.00000 0.00002 -0.00001 0.00000 2.06688 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00001 2.06410 R27 2.06580 0.00000 0.00000 0.00000 0.00001 2.06581 R28 2.06496 -0.00000 0.00001 -0.00001 -0.00000 2.06496 R29 2.59233 -0.00000 -0.00000 0.00000 0.00000 2.59233 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77728 0.00000 0.00001 0.00000 0.00001 2.77728 R32 2.70172 0.00001 0.00001 -0.00000 0.00001 2.70173 R33 2.65070 -0.00001 -0.00001 -0.00000 -0.00001 2.65069 R34 2.64947 -0.00001 -0.00000 0.00000 -0.00000 2.64947 R35 2.61766 0.00001 -0.00000 0.00001 0.00001 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65019 -0.00001 -0.00000 -0.00001 -0.00001 2.65017 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64827 -0.00001 -0.00001 -0.00000 -0.00001 2.64827 R40 2.61965 0.00001 -0.00000 0.00001 0.00000 2.61966 R41 2.04997 -0.00000 0.00000 -0.00001 -0.00000 2.04996 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63759 0.00000 -0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00001 -0.00003 0.00002 -0.00001 2.63918 R45 2.62080 -0.00001 -0.00000 -0.00001 -0.00001 2.62079 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62033 -0.00000 0.00001 -0.00001 0.00000 2.62033 R48 2.62926 0.00000 0.00000 -0.00001 -0.00000 2.62926 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R50 2.61822 0.00000 -0.00000 0.00001 0.00001 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A1 1.56351 -0.00001 0.00002 -0.00004 -0.00002 1.56349 A2 1.86117 0.00001 -0.00016 0.00020 0.00004 1.86121 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91342 A4 2.10688 0.00000 -0.00002 0.00001 -0.00001 2.10688 A5 2.26235 -0.00000 0.00002 -0.00002 0.00000 2.26235 A6 1.78614 0.00000 -0.00000 -0.00001 -0.00001 1.78613 A7 1.78439 0.00000 0.00001 -0.00002 -0.00001 1.78438 A8 1.96185 0.00000 0.00002 -0.00001 0.00001 1.96186 A9 2.01206 -0.00000 -0.00000 0.00001 0.00001 2.01207 A10 2.12083 0.00000 0.00000 -0.00000 0.00000 2.12084 A11 2.15027 0.00000 -0.00000 -0.00001 -0.00001 2.15026 A12 1.92876 0.00000 -0.00001 0.00002 0.00001 1.92877 A13 2.14601 0.00000 0.00002 -0.00000 0.00002 2.14603 A14 2.20838 -0.00000 -0.00001 -0.00001 -0.00002 2.20835 A15 1.96924 -0.00000 -0.00000 0.00000 -0.00000 1.96924 A16 1.90192 -0.00000 -0.00002 -0.00004 -0.00007 1.90185 A17 1.85507 0.00000 0.00001 0.00000 0.00001 1.85508 A18 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A19 1.91221 0.00000 -0.00001 0.00003 0.00003 1.91223 A20 1.89605 0.00000 0.00002 0.00001 0.00003 1.89608 A21 1.91972 0.00000 0.00009 -0.00008 0.00001 1.91972 A22 1.92575 -0.00000 -0.00004 0.00004 -0.00000 1.92575 A23 1.87003 -0.00000 -0.00006 0.00005 -0.00001 1.87002 A24 1.90831 -0.00000 0.00001 -0.00001 -0.00000 1.90830 A25 1.91407 -0.00000 0.00003 -0.00002 0.00001 1.91408 A26 1.92574 0.00000 -0.00002 0.00002 -0.00000 1.92573 A27 1.94557 0.00000 -0.00004 0.00006 0.00002 1.94559 A28 1.92898 0.00000 0.00002 -0.00002 -0.00000 1.92898 A29 1.88418 -0.00000 -0.00003 0.00004 0.00001 1.88419 A30 1.91123 -0.00000 -0.00000 -0.00001 -0.00001 1.91122 A31 1.90305 0.00000 -0.00001 -0.00001 -0.00002 1.90303 A32 1.88965 0.00000 0.00007 -0.00006 0.00000 1.88965 A33 1.92265 0.00000 -0.00001 0.00004 0.00003 1.92268 A34 1.92790 -0.00000 -0.00001 -0.00001 -0.00003 1.92788 A35 1.93059 -0.00000 0.00002 -0.00002 0.00001 1.93059 A36 1.89712 -0.00000 -0.00000 -0.00001 -0.00001 1.89711 A37 1.89473 -0.00000 -0.00000 0.00001 0.00000 1.89473 A38 1.88997 0.00000 0.00001 -0.00001 -0.00000 1.88997 A39 1.98145 0.00000 -0.00003 0.00003 0.00000 1.98145 A40 2.13999 -0.00001 -0.00005 -0.00001 -0.00006 2.13993 A41 2.16146 0.00001 0.00008 -0.00002 0.00006 2.16152 A42 1.92826 0.00001 -0.00002 0.00004 0.00002 1.92828 A43 2.10718 -0.00000 0.00002 -0.00002 -0.00000 2.10718 A44 2.24743 -0.00000 0.00000 -0.00002 -0.00001 2.24742 A45 1.98962 -0.00001 0.00001 -0.00003 -0.00001 1.98961 A46 2.08838 0.00000 -0.00001 0.00001 0.00000 2.08838 A47 2.20507 0.00001 -0.00001 0.00002 0.00001 2.20508 A48 2.11614 0.00000 0.00002 -0.00000 0.00002 2.11616 A49 2.09319 0.00000 -0.00001 0.00001 -0.00001 2.09318 A50 2.07385 -0.00000 -0.00001 -0.00001 -0.00002 2.07384 A51 2.10919 0.00000 0.00000 0.00000 0.00001 2.10919 A52 2.09763 -0.00000 -0.00000 0.00001 0.00001 2.09764 A53 2.07620 -0.00000 -0.00000 -0.00001 -0.00002 2.07618 A54 2.09135 0.00000 0.00001 -0.00000 0.00000 2.09136 A55 2.10062 0.00000 0.00000 -0.00001 -0.00001 2.10062 A56 2.09117 -0.00000 -0.00001 0.00001 0.00000 2.09117 A57 2.09446 0.00000 0.00001 -0.00000 0.00001 2.09446 A58 2.09716 0.00000 0.00001 -0.00000 0.00000 2.09716 A59 2.09156 -0.00000 -0.00001 0.00001 -0.00001 2.09156 A60 2.09178 0.00000 0.00001 -0.00001 -0.00000 2.09178 A61 2.09136 -0.00000 -0.00001 0.00001 -0.00000 2.09136 A62 2.10005 0.00000 0.00000 -0.00000 0.00000 2.10005 A63 2.10858 0.00000 0.00000 0.00001 0.00001 2.10860 A64 2.08167 -0.00000 -0.00002 0.00000 -0.00002 2.08165 A65 2.09291 0.00000 0.00002 -0.00001 0.00001 2.09292 A66 2.09900 0.00001 0.00002 0.00000 0.00003 2.09902 A67 2.14173 -0.00001 -0.00005 0.00002 -0.00003 2.14170 A68 2.04235 0.00000 0.00002 -0.00002 0.00000 2.04235 A69 2.09527 -0.00000 -0.00001 -0.00000 -0.00001 2.09526 A70 2.08557 0.00000 0.00001 0.00003 0.00004 2.08561 A71 2.10234 -0.00000 -0.00000 -0.00003 -0.00003 2.10232 A72 2.07138 -0.00000 -0.00000 -0.00002 -0.00002 2.07136 A73 2.07605 -0.00000 0.00000 -0.00001 -0.00000 2.07605 A74 2.13575 0.00000 -0.00000 0.00003 0.00002 2.13578 A75 2.06318 -0.00000 -0.00000 -0.00002 -0.00002 2.06316 A76 2.09909 0.00000 -0.00000 0.00003 0.00002 2.09911 A77 2.12092 0.00000 0.00001 -0.00001 -0.00000 2.12091 A78 2.08227 0.00000 0.00001 -0.00000 0.00001 2.08228 A79 2.12037 0.00000 0.00001 -0.00001 0.00000 2.12037 A80 2.08055 -0.00000 -0.00002 0.00001 -0.00001 2.08054 A81 2.08401 -0.00000 -0.00001 0.00001 -0.00001 2.08400 A82 2.05162 0.00000 0.00003 -0.00002 0.00001 2.05163 A83 2.14755 -0.00000 -0.00001 0.00001 -0.00000 2.14755 A84 3.14029 0.00000 -0.00010 0.00011 0.00001 3.14030 A85 3.14331 0.00001 -0.00002 0.00019 0.00017 3.14349 D1 0.00031 -0.00000 -0.00012 0.00007 -0.00005 0.00026 D2 3.11725 -0.00000 -0.00006 0.00005 -0.00001 3.11725 D3 0.00699 0.00000 0.00016 -0.00012 0.00004 0.00703 D4 -3.11002 -0.00000 0.00005 -0.00008 -0.00003 -3.11005 D5 1.24165 -0.00000 -0.00008 0.00006 -0.00002 1.24164 D6 -0.86507 0.00000 -0.00012 0.00011 -0.00002 -0.86509 D7 -2.96203 -0.00000 -0.00003 0.00003 -0.00000 -2.96204 D8 0.00268 -0.00000 0.00001 0.00000 0.00001 0.00269 D9 3.11242 -0.00000 -0.00001 -0.00007 -0.00007 3.11235 D10 -0.00409 0.00000 0.00000 0.00000 0.00001 -0.00409 D11 -3.13710 0.00000 -0.00002 0.00005 0.00003 -3.13707 D12 -3.11013 0.00000 0.00002 0.00007 0.00010 -3.11003 D13 0.04005 0.00000 0.00000 0.00012 0.00012 0.04017 D14 -1.58008 -0.00000 0.00007 0.00007 0.00014 -1.57994 D15 2.55635 0.00000 0.00009 0.00009 0.00018 2.55653 D16 0.51600 0.00000 0.00007 0.00011 0.00018 0.51618 D17 1.52255 -0.00000 0.00005 -0.00001 0.00004 1.52259 D18 -0.62420 -0.00000 0.00007 0.00001 0.00008 -0.62412 D19 -2.66455 0.00000 0.00005 0.00003 0.00007 -2.66447 D20 -0.00051 0.00000 -0.00002 -0.00000 -0.00002 -0.00053 D21 3.13355 0.00000 -0.00001 0.00001 -0.00000 3.13355 D22 -0.00183 -0.00000 0.00002 0.00000 0.00003 -0.00181 D23 -3.13576 0.00000 0.00001 -0.00000 0.00000 -3.13575 D24 0.00347 -0.00000 -0.00001 -0.00000 -0.00002 0.00345 D25 3.13610 -0.00000 0.00001 -0.00005 -0.00004 3.13606 D26 -0.00757 0.00000 0.00004 0.00000 0.00004 -0.00753 D27 -3.12417 0.00000 -0.00002 0.00002 -0.00000 -3.12417 D28 0.01328 -0.00000 0.00009 -0.00010 -0.00001 0.01327 D29 3.13948 -0.00000 -0.00002 0.00001 -0.00001 3.13947 D30 0.90201 0.00000 0.00007 0.00021 0.00027 0.90229 D31 3.01921 0.00000 0.00008 0.00020 0.00028 3.01948 D32 -1.15034 0.00000 0.00007 0.00020 0.00028 -1.15007 D33 3.03482 -0.00000 0.00003 0.00016 0.00019 3.03501 D34 -1.13117 -0.00000 0.00005 0.00015 0.00019 -1.13097 D35 0.98247 -0.00000 0.00004 0.00015 0.00019 0.98266 D36 -1.16093 0.00000 0.00006 0.00019 0.00024 -1.16068 D37 0.95627 0.00000 0.00007 0.00017 0.00025 0.95651 D38 3.06990 0.00000 0.00007 0.00018 0.00025 3.07015 D39 -1.04765 0.00000 0.00013 -0.00007 0.00005 -1.04760 D40 1.08217 0.00000 0.00011 -0.00006 0.00005 1.08222 D41 -3.13734 0.00000 0.00018 -0.00012 0.00006 -3.13728 D42 3.12199 -0.00000 0.00004 0.00001 0.00005 3.12204 D43 -1.03137 -0.00000 0.00002 0.00002 0.00004 -1.03132 D44 1.03231 -0.00000 0.00010 -0.00004 0.00005 1.03236 D45 1.01546 0.00000 0.00001 0.00003 0.00004 1.01549 D46 -3.13790 0.00000 -0.00001 0.00004 0.00003 -3.13787 D47 -1.07423 0.00000 0.00006 -0.00002 0.00004 -1.07419 D48 -0.01718 -0.00000 -0.00003 0.00006 0.00003 -0.01715 D49 3.14057 0.00000 -0.00006 0.00010 0.00003 3.14060 D50 2.06596 0.00000 0.00005 -0.00002 0.00004 2.06599 D51 -1.05949 0.00000 0.00002 0.00002 0.00004 -1.05944 D52 -2.11414 -0.00000 0.00007 -0.00003 0.00004 -2.11411 D53 1.04360 0.00000 0.00004 0.00001 0.00004 1.04364 D54 1.00410 0.00000 0.00013 0.00003 0.00016 1.00426 D55 3.10018 0.00000 0.00011 0.00004 0.00014 3.10032 D56 -1.09072 0.00000 0.00012 0.00000 0.00013 -1.09059 D57 -1.13594 -0.00000 0.00013 0.00002 0.00015 -1.13579 D58 0.96014 -0.00000 0.00011 0.00003 0.00014 0.96028 D59 3.05242 -0.00000 0.00013 -0.00000 0.00012 3.05255 D60 3.08259 0.00000 0.00006 0.00011 0.00017 3.08276 D61 -1.10451 0.00000 0.00003 0.00012 0.00016 -1.10436 D62 0.98777 0.00000 0.00005 0.00009 0.00014 0.98791 D63 2.35822 -0.00000 -0.00035 0.00016 -0.00019 2.35803 D64 -0.81058 -0.00000 -0.00028 0.00014 -0.00015 -0.81073 D65 -1.77508 0.00000 -0.00039 0.00021 -0.00018 -1.77526 D66 1.33930 0.00000 -0.00032 0.00019 -0.00013 1.33918 D67 0.29789 -0.00000 -0.00036 0.00015 -0.00021 0.29768 D68 -2.87091 -0.00000 -0.00030 0.00014 -0.00016 -2.87107 D69 -0.01278 -0.00000 -0.00018 0.00015 -0.00003 -0.01281 D70 -3.13776 -0.00000 -0.00005 0.00003 -0.00003 -3.13779 D71 3.10171 0.00000 -0.00006 0.00010 0.00005 3.10176 D72 -0.02327 0.00000 0.00007 -0.00002 0.00005 -0.02322 D73 2.86547 0.00000 0.00027 0.00017 0.00044 2.86591 D74 -0.27854 0.00000 0.00024 0.00020 0.00044 -0.27810 D75 -0.29359 0.00000 0.00014 0.00030 0.00044 -0.29315 D76 2.84559 0.00000 0.00011 0.00033 0.00044 2.84603 D77 3.12765 0.00000 -0.00001 0.00003 0.00003 3.12767 D78 -0.03419 0.00000 -0.00000 0.00005 0.00005 -0.03414 D79 -0.01155 0.00000 0.00002 0.00000 0.00003 -0.01153 D80 3.10979 0.00000 0.00002 0.00002 0.00005 3.10984 D81 -3.13079 -0.00000 0.00001 -0.00003 -0.00002 -3.13081 D82 0.00321 -0.00000 0.00001 -0.00003 -0.00001 0.00319 D83 0.00844 -0.00000 -0.00002 -0.00000 -0.00002 0.00842 D84 -3.14074 -0.00000 -0.00002 0.00000 -0.00001 -3.14076 D85 0.00639 -0.00000 -0.00002 0.00000 -0.00001 0.00638 D86 3.13814 -0.00000 -0.00000 -0.00000 -0.00000 3.13814 D87 -3.11520 -0.00000 -0.00002 -0.00002 -0.00004 -3.11523 D88 0.01655 -0.00000 -0.00000 -0.00002 -0.00003 0.01652 D89 3.14045 -0.00000 0.00002 -0.00003 -0.00001 3.14044 D90 0.00202 -0.00000 0.00000 -0.00001 -0.00001 0.00201 D91 0.00865 -0.00000 0.00000 -0.00003 -0.00002 0.00863 D92 -3.12979 -0.00000 -0.00001 -0.00001 -0.00002 -3.12981 D93 3.13967 0.00000 -0.00001 0.00003 0.00002 3.13969 D94 0.00111 0.00000 -0.00000 0.00002 0.00002 0.00113 D95 -0.00508 0.00000 0.00000 0.00001 0.00002 -0.00506 D96 3.13955 0.00000 0.00001 0.00000 0.00001 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00001 -0.00000 -0.00023 D98 -3.13418 -0.00000 0.00000 -0.00001 -0.00001 -3.13419 D99 3.13832 0.00000 -0.00000 0.00000 0.00000 3.13832 D100 0.00437 0.00000 -0.00000 -0.00000 -0.00000 0.00436 D101 -3.12683 0.00000 -0.00003 0.00000 -0.00003 -3.12685 D102 0.01149 0.00000 -0.00005 0.00003 -0.00002 0.01147 D103 -0.00049 -0.00000 -0.00000 -0.00003 -0.00003 -0.00052 D104 3.13783 -0.00000 -0.00002 -0.00001 -0.00003 3.13780 D105 -0.01264 -0.00000 0.00004 -0.00004 -0.00000 -0.01264 D106 3.12655 0.00000 0.00003 0.00002 0.00005 3.12660 D107 -3.13857 0.00000 0.00001 -0.00000 0.00001 -3.13857 D108 0.00062 0.00000 0.00000 0.00005 0.00006 0.00067 D109 -3.14135 0.00000 -0.00001 0.00001 0.00000 -3.14134 D110 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D111 0.00355 0.00000 0.00001 -0.00002 -0.00001 0.00355 D112 -3.13824 -0.00000 0.00002 -0.00004 -0.00002 -3.13825 D113 -3.14150 0.00000 0.00000 0.00002 0.00002 -3.14148 D114 -0.00072 0.00000 0.00000 0.00000 0.00001 -0.00071 D115 0.00029 0.00000 -0.00001 0.00004 0.00003 0.00032 D116 3.14107 0.00000 -0.00000 0.00002 0.00002 3.14109 D117 -0.00017 -0.00000 0.00001 -0.00002 -0.00001 -0.00019 D118 -3.14082 -0.00000 0.00000 -0.00002 -0.00002 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13894 0.00000 -0.00001 0.00003 0.00002 3.13896 D122 -0.00029 -0.00000 -0.00000 -0.00003 -0.00003 -0.00032 D123 -0.00357 0.00000 -0.00001 0.00003 0.00002 -0.00355 D124 3.14038 -0.00000 0.00000 -0.00003 -0.00003 3.14035 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002149 0.000006 NO RMS Displacement 0.000374 0.000004 NO Predicted change in Energy=-1.426533D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962427 7.976477 6.690008 2 9 0 -2.017332 10.804661 2.789866 3 9 0 2.371148 9.380500 -0.060074 4 8 0 1.086199 8.435403 4.457295 5 7 0 1.113848 11.201122 5.099696 6 7 0 2.097711 10.929742 5.983591 7 7 0 2.721104 12.602227 4.591361 8 7 0 -0.484220 7.381044 6.490550 9 7 0 3.759533 4.203194 11.983752 10 6 0 3.034996 11.794613 5.637181 11 6 0 1.504298 12.195588 4.279094 12 6 0 -0.112974 10.439036 5.104476 13 6 0 -0.055242 9.197302 4.171227 14 6 0 -1.348692 8.336730 4.372250 15 6 0 -1.355419 7.109289 3.451566 16 6 0 -1.468465 7.891321 5.803869 17 6 0 -2.181047 7.280703 8.049613 18 6 0 -0.860527 7.035156 7.770732 19 6 0 2.978730 4.687517 11.271145 20 6 0 0.126676 6.441789 8.683579 21 6 0 -0.106077 6.378102 10.065354 22 6 0 0.822920 5.802245 10.916325 23 6 0 2.016624 5.281438 10.396142 24 6 0 2.264648 5.348380 9.018488 25 6 0 1.326337 5.923608 8.175630 26 6 0 0.059224 9.650937 2.719831 27 6 0 1.176881 9.302356 1.959920 28 6 0 1.284605 9.732039 0.645710 29 6 0 0.311507 10.509899 0.036835 30 6 0 -0.808059 10.865420 0.782494 31 6 0 -0.913198 10.435004 2.095245 32 1 0 3.977924 11.847894 6.164474 33 1 0 0.877589 12.587261 3.489993 34 1 0 0.930568 8.013187 5.323453 35 1 0 -2.211982 8.965118 4.135310 36 1 0 -2.731111 7.072735 8.956026 37 1 0 -1.013787 6.798891 10.485771 38 1 0 0.636186 5.760119 11.984022 39 1 0 3.188907 4.947169 8.616550 40 1 0 1.514075 5.969756 7.108803 41 1 0 1.957209 8.698286 2.405507 42 1 0 0.430861 10.827375 -0.992907 43 1 0 -1.601495 11.471544 0.359166 44 1 0 -0.938087 11.093143 4.816824 45 1 0 -0.267909 10.114751 6.135110 46 1 0 -0.467849 6.498692 3.631707 47 1 0 -2.243689 6.499023 3.634843 48 1 0 -1.360079 7.415226 2.402550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909474 0.000000 3 F 8.716760 5.423020 0.000000 4 O 4.646181 4.245657 4.790712 0.000000 5 N 5.435387 3.911110 5.614151 2.839479 0.000000 6 N 5.901338 5.210480 6.245062 3.094262 1.350150 7 N 7.622624 5.378606 5.669024 4.478092 2.191980 8 N 2.556528 5.269407 7.420351 2.777052 4.368214 9 N 9.351264 12.707441 13.182785 9.039129 10.166654 10 C 7.187189 5.883301 6.223130 4.058845 2.081330 11 C 6.600381 4.068703 5.244475 3.787552 1.347146 12 C 4.086256 3.019549 5.827858 2.423098 1.444260 13 C 4.035641 2.888175 4.881069 1.401860 2.498823 14 C 2.847090 3.006942 5.879809 2.438374 3.846820 15 C 3.717794 3.812053 5.601545 2.954923 5.055363 16 C 1.739085 4.227650 7.165620 2.938639 4.256640 17 C 1.715570 6.333247 9.534077 4.991290 5.909993 18 C 2.544019 6.352668 8.790101 4.090147 5.328026 19 C 8.191546 11.589313 12.279649 8.003554 9.164694 20 C 3.983986 7.639848 9.493426 4.770394 6.039038 21 C 4.701754 8.728117 10.847825 6.091333 7.029046 22 C 6.076010 9.956432 11.648272 6.980108 7.941391 23 C 6.766802 10.229087 11.236567 6.788453 7.994373 24 C 6.296906 9.322128 9.934264 5.632311 7.136936 25 C 4.981449 8.000703 8.992694 4.493640 6.112174 26 C 5.262746 2.376566 3.625741 2.356052 3.029697 27 C 6.423827 3.626117 2.347926 2.645130 3.669806 28 C 7.592945 4.080528 1.342492 4.030981 4.693117 29 C 7.835916 3.617950 2.350968 4.944102 5.172437 30 C 6.919972 2.344264 3.608638 4.795556 4.737578 31 C 5.599602 1.355823 4.067469 3.684464 3.704399 32 H 7.964453 6.958405 6.885837 4.787653 3.123299 33 H 6.800378 3.471082 5.011687 4.268151 2.137368 34 H 4.126042 4.785551 5.738220 0.976072 3.201029 35 H 2.840257 2.287363 6.227268 3.355931 4.122001 36 H 2.450530 7.242809 10.613618 6.055354 6.833635 37 H 4.426254 8.733857 11.372657 6.590193 7.274357 38 H 6.774130 10.817627 12.695569 8.000704 8.787867 39 H 7.122301 9.765520 9.777881 5.821388 7.469006 40 H 4.923555 7.382436 7.985020 3.645955 5.618174 41 H 6.563595 4.514590 2.591495 2.244460 3.772810 42 H 8.869566 4.505945 2.593904 5.987963 6.142146 43 H 7.358477 2.554595 4.508893 5.765111 5.469811 44 H 4.161775 2.314422 6.137452 3.360145 2.074154 45 H 3.484330 3.837592 6.773776 2.732925 2.039984 46 H 4.214258 4.653060 5.476675 2.616776 5.173935 47 H 3.468932 4.393603 6.576629 3.938802 5.960586 48 H 4.611380 3.474228 4.883530 3.353657 5.265730 6 7 8 9 10 6 N 0.000000 7 N 2.263654 0.000000 8 N 4.417763 6.414186 0.000000 9 N 9.165698 11.236972 7.634358 0.000000 10 C 1.321554 1.358128 5.709002 9.921368 0.000000 11 C 2.204499 1.320411 5.659026 11.328115 2.085239 12 C 2.429148 3.602038 3.377920 10.060143 3.468584 13 C 3.304726 4.413402 2.976924 10.026423 4.294719 14 C 4.604110 5.899637 2.479485 10.055597 5.724835 15 C 5.738563 6.934662 3.173052 10.363701 6.782692 16 C 4.688487 6.419915 1.304090 8.895234 5.961932 17 C 5.990968 8.019302 2.306505 7.761379 7.307688 18 C 5.207000 7.343621 1.378445 6.864000 6.509959 19 C 8.227989 10.359949 6.488544 1.162768 9.069483 20 C 5.596127 7.837621 2.462675 5.394451 6.811137 21 C 6.498838 8.757699 3.732038 4.832538 7.669005 22 C 7.228290 9.478820 4.877367 3.509994 8.286803 23 C 7.168021 9.369404 5.090797 2.592460 8.130574 24 C 6.355318 8.510353 4.251877 3.512680 7.319876 25 C 5.519188 7.706901 2.870841 4.835500 6.620569 26 C 4.054985 4.392988 4.434644 11.366196 4.686310 27 C 4.436917 4.494246 5.193968 11.539009 4.815203 28 C 5.530697 5.086223 6.543552 12.854749 5.677399 29 C 6.223399 5.561268 7.216187 13.942461 6.358598 30 C 5.958107 5.475304 6.695346 13.810008 6.261027 31 C 4.942628 4.912799 5.369302 12.587789 5.475590 32 H 2.100220 2.150186 6.322168 9.610053 1.081660 33 H 3.233279 2.147506 6.161377 12.277708 3.145332 34 H 3.210031 4.980087 1.939934 8.177938 4.338920 35 H 5.084225 6.145883 3.322891 10.951390 6.147555 36 H 6.857798 8.907987 3.349948 7.715559 8.158361 37 H 6.856747 9.075913 4.071994 5.636148 8.053490 38 H 8.053957 10.286533 5.836175 3.489888 9.080296 39 H 6.626791 8.661461 4.892390 3.495305 7.469124 40 H 5.119393 7.196117 2.523321 5.650482 6.197404 41 H 4.219220 4.538970 4.937943 10.732986 4.603540 42 H 7.173589 6.291212 8.289553 14.945015 7.188542 43 H 6.753653 6.154248 7.454821 14.720751 7.032700 44 H 3.256396 3.964574 4.097199 10.995630 4.117091 45 H 2.506656 4.183885 2.765192 9.239773 3.738857 46 H 5.634506 6.952949 2.991955 9.638294 6.658726 47 H 6.632921 7.925478 3.468250 10.536308 7.740617 48 H 6.093602 6.953555 4.180914 11.328151 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526320 0.000000 13 C 3.381348 1.554410 0.000000 14 C 4.799897 2.546144 1.566528 0.000000 15 C 5.893489 3.919566 2.562844 1.534377 0.000000 16 C 5.448759 2.969404 2.523551 1.504084 2.481468 17 C 7.207958 4.788092 4.820194 3.915482 4.674727 18 C 6.664382 4.387956 4.275488 3.671795 4.348057 19 C 10.365031 8.981449 8.941588 8.924018 9.262594 20 C 7.375875 5.370791 5.290300 4.935086 5.478697 21 C 8.361653 6.411049 6.533851 6.147499 6.770352 22 C 9.240776 7.493552 7.602232 7.346049 7.885185 23 C 9.245876 7.690107 7.640431 7.546352 7.933400 24 C 8.362071 6.847434 6.609994 6.601059 6.869956 25 C 7.385960 5.647362 5.353604 5.238763 5.560075 26 C 3.315839 2.517396 1.524938 2.537687 2.999437 27 C 3.722439 3.583852 2.533582 3.623574 3.667028 28 C 4.395317 4.725851 3.809252 4.771608 4.660619 29 C 4.718162 5.085882 4.353230 5.125890 5.099331 30 C 4.398016 4.398235 3.851345 4.424128 4.640266 31 C 3.703124 3.113815 2.564702 3.126846 3.618777 32 H 3.129597 4.454652 5.221599 6.626702 7.632744 33 H 1.081134 2.864025 3.581351 4.878701 5.915740 34 H 4.348831 2.649845 1.923948 2.490882 3.089777 35 H 4.926190 2.741816 2.169500 1.093746 2.155297 36 H 8.127484 5.746396 5.879487 4.951744 5.673883 37 H 8.601624 6.558999 6.822365 6.312864 7.049333 38 H 10.076447 8.353542 8.563414 8.277544 8.865074 39 H 8.613420 7.307372 6.953347 7.077641 7.211291 40 H 6.838737 5.161306 4.637797 4.613754 4.786221 41 H 3.993316 3.821034 2.723369 3.863649 3.820033 42 H 5.551419 6.133892 5.437068 6.176976 6.063687 43 H 5.053317 5.079343 4.700519 5.098609 5.352827 44 H 2.733090 1.091518 2.188704 2.822066 4.231924 45 H 3.303845 1.091501 2.178022 2.727110 4.173354 46 H 6.063258 4.221528 2.782773 2.168564 1.092273 47 H 6.849330 4.714178 3.515355 2.173006 1.093179 48 H 5.880300 4.242535 2.829596 2.174630 1.092728 16 17 18 19 20 16 C 0.000000 17 C 2.433925 0.000000 18 C 2.229608 1.371802 0.000000 19 C 7.741641 6.612578 5.701246 0.000000 20 C 3.596991 2.535996 1.469675 4.231688 0.000000 21 C 4.722942 3.030412 2.503239 3.718609 1.402687 22 C 5.979288 4.407686 3.774761 2.452760 2.424650 23 C 6.328214 5.208042 4.271569 1.429693 2.801997 24 C 5.544046 4.943358 3.764150 2.453797 2.424589 25 C 4.160296 3.762888 2.486334 3.720288 1.402038 26 C 3.865407 6.248471 5.761931 10.309415 6.772700 27 C 4.874917 7.242038 6.561765 10.547147 7.381962 28 C 6.129783 8.534492 7.914588 11.883482 8.762071 29 C 6.579053 8.991393 8.559245 12.931510 9.557713 30 C 5.873297 8.218656 7.969262 12.748257 9.103262 31 C 4.531285 6.856497 6.616109 11.505558 7.773883 32 H 6.741488 7.895942 7.010929 8.851411 7.099576 33 H 5.736711 7.635767 7.222994 11.285703 8.081091 34 H 2.449696 4.201265 3.186493 7.115483 3.795521 35 H 2.118950 4.261452 4.332144 9.806197 5.702917 36 H 3.492914 1.080466 2.214818 6.606916 2.939263 37 H 4.829114 2.743995 2.729606 4.584201 2.162423 38 H 6.867740 5.072332 4.649482 2.673235 3.408401 39 H 6.186300 5.882448 4.633898 2.675532 3.408172 40 H 3.780319 4.032075 2.685510 4.595046 2.151188 41 H 4.892372 7.140772 6.284209 9.784136 6.917863 42 H 7.643561 10.058235 9.635869 13.949784 10.628277 43 H 6.517706 8.777357 8.669595 13.640850 9.878302 44 H 3.392230 5.150783 5.019845 9.901100 6.141711 45 H 2.548470 3.918832 3.536999 8.147048 4.487877 46 H 2.767478 4.802549 4.192078 8.574397 5.087053 47 H 2.691494 4.483875 4.393876 9.427000 5.577781 48 H 3.436188 5.708012 5.404756 10.242932 6.527584 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412043 1.402411 0.000000 24 C 2.788654 2.426182 1.401402 0.000000 25 C 2.414421 2.789187 2.412375 1.386262 0.000000 26 C 8.043350 9.087253 9.047081 7.940338 6.727875 27 C 8.711790 9.622539 9.383112 8.163365 7.076251 28 C 10.095176 11.006451 10.743120 9.501597 8.438340 29 C 10.854368 11.865364 11.728575 10.541638 9.397017 30 C 10.334422 11.445102 11.470916 10.378384 9.145251 31 C 8.979562 10.113754 10.200392 9.159898 7.895524 32 H 7.862223 8.311679 8.054319 7.302355 6.795060 33 H 9.097067 10.059316 10.117675 9.213554 8.158483 34 H 5.121890 6.014987 5.862947 4.747025 3.557793 35 H 6.803889 8.074438 8.405273 7.547611 6.172088 36 H 2.933245 4.253006 5.274814 5.285349 4.288636 37 H 1.085242 2.133582 3.390292 3.873633 3.402800 38 H 2.148056 1.084721 2.157801 3.408197 3.873872 39 H 3.873438 3.408520 2.157065 1.084794 2.148723 40 H 3.396002 3.873368 3.396017 2.143913 1.084202 41 H 8.265208 9.061329 8.690721 7.419428 6.433597 42 H 11.931867 12.931954 12.766460 11.558987 10.436038 43 H 11.062979 12.225888 12.334872 11.288226 10.022420 44 H 7.104289 8.264301 8.581085 7.804729 6.567594 45 H 5.425454 6.530515 6.836402 6.119314 4.926563 46 H 6.444938 7.430800 7.308344 6.148753 4.919051 47 H 6.777571 7.931555 8.083807 7.115666 5.804734 48 H 7.833691 8.935970 8.936033 7.821837 6.539894 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410418 1.386860 0.000000 29 C 2.828415 2.430080 1.386620 0.000000 30 C 2.445491 2.787380 2.383801 1.391342 0.000000 31 C 1.396594 2.381099 2.725005 2.396365 1.385506 32 H 5.661130 5.657197 6.495195 7.265040 7.268878 33 H 3.144022 3.636110 4.050667 4.069421 3.624458 34 H 3.196922 3.610537 4.996106 5.879212 5.637230 35 H 2.762662 4.041094 4.999160 5.054884 4.101649 36 H 7.302275 8.317999 9.605167 10.031132 9.213535 37 H 8.342383 9.151858 10.522014 11.167285 10.522955 38 H 10.064620 10.645299 12.031372 12.860836 12.394521 39 H 8.166495 8.205280 9.489765 10.622377 10.600654 40 H 5.910225 6.142550 7.481912 8.489511 8.329587 41 H 2.146786 1.082755 2.148936 3.406007 3.870058 42 H 3.912358 3.406085 2.147954 1.084160 2.165276 43 H 3.412526 3.871326 3.381946 2.165234 1.084497 44 H 2.733490 3.980189 4.918450 4.974933 4.042843 45 H 3.462120 4.492172 5.717542 6.138471 5.431921 46 H 3.323548 3.655208 4.737279 5.442452 5.225139 47 H 4.009391 4.729096 5.642355 5.963374 5.409470 48 H 2.667112 3.192702 3.930453 4.238845 3.851382 31 32 33 34 35 31 C 0.000000 32 H 6.517511 0.000000 33 H 3.128010 4.160719 0.000000 34 H 4.436890 4.969776 4.928137 0.000000 35 H 2.830066 7.123401 4.804353 3.491915 0.000000 36 H 7.853660 8.695175 8.562140 5.242894 5.204797 37 H 9.145074 8.311632 9.274883 5.648412 6.815906 38 H 11.047309 9.060649 10.900306 7.037482 8.943509 39 H 9.458912 7.365815 9.486558 5.034387 8.086719 40 H 7.139038 6.443199 7.569166 2.775530 5.630040 41 H 3.369226 5.304069 4.179212 3.168243 4.521678 42 H 3.390742 8.053025 4.836647 6.932947 6.062279 43 H 2.135916 8.060592 4.146415 6.558637 4.573197 44 H 2.800135 5.152958 2.699917 3.637949 2.572112 45 H 4.103592 4.586038 3.797646 2.551805 3.016667 46 H 4.248954 7.402281 6.237064 2.666696 3.062494 47 H 4.430860 8.585914 6.843246 3.901282 2.516564 48 H 3.068094 7.892711 5.739306 3.759826 2.475956 36 37 38 39 40 36 H 0.000000 37 H 2.316099 0.000000 38 H 4.714913 2.458904 0.000000 39 H 6.299198 4.958376 4.303154 0.000000 40 H 4.759244 4.299007 4.958063 2.474681 0.000000 41 H 8.217790 8.816189 10.105735 7.359689 5.455478 42 H 11.093992 12.250541 13.932692 11.598504 9.508287 43 H 9.722734 11.168134 13.144004 11.562863 9.248462 44 H 6.042484 7.112194 9.071284 8.321237 6.124979 45 H 4.824810 5.520826 7.347787 6.694103 4.615683 46 H 5.813799 6.882323 8.457277 6.373990 4.037078 47 H 5.374171 6.966907 8.862755 7.532513 5.144834 48 H 6.704110 8.114078 9.926180 8.086926 5.700787 41 42 43 44 45 41 H 0.000000 42 H 4.290917 0.000000 43 H 4.954073 2.524584 0.000000 44 H 4.464586 5.974748 4.522611 0.000000 45 H 4.568092 7.197551 6.081190 1.773209 0.000000 46 H 3.496097 6.397830 6.060028 4.768082 4.402600 47 H 4.898528 6.877785 5.989027 4.920124 4.819599 48 H 3.556775 5.136083 4.548341 4.419713 4.734161 46 47 48 46 H 0.000000 47 H 1.775843 0.000000 48 H 1.773961 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301459 0.0722030 0.0654692 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2693961448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000510 0.000011 0.000055 Rot= 1.000000 0.000002 -0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3390. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3390. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2249 199. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 6 cycles NFock= 6 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 -0.000005558 -0.000002965 0.000000631 2 9 0.000000225 0.000000392 -0.000001306 3 9 0.000003088 0.000000786 -0.000001599 4 8 0.000003957 0.000000394 -0.000009068 5 7 -0.000008241 0.000004017 -0.000002834 6 7 0.000001482 0.000006313 0.000001444 7 7 0.000001117 0.000002354 0.000006228 8 7 -0.000007260 0.000000906 -0.000003841 9 7 -0.000001260 0.000000900 -0.000001810 10 6 0.000007115 -0.000002949 -0.000000070 11 6 -0.000005579 -0.000009077 0.000002533 12 6 0.000001915 -0.000006430 -0.000001760 13 6 -0.000005894 0.000010079 -0.000003702 14 6 0.000003687 -0.000003776 -0.000002013 15 6 0.000000030 -0.000001017 0.000001039 16 6 0.000010410 -0.000000682 0.000004278 17 6 0.000001563 0.000004186 -0.000005162 18 6 0.000001891 -0.000006017 0.000005335 19 6 0.000001973 -0.000003150 0.000004056 20 6 0.000001325 0.000000210 -0.000003488 21 6 -0.000000268 -0.000002260 -0.000007196 22 6 0.000003868 -0.000002339 -0.000002749 23 6 -0.000001682 0.000000628 0.000000126 24 6 -0.000002227 0.000000102 0.000002770 25 6 -0.000004223 0.000003818 0.000001907 26 6 0.000001913 -0.000003153 -0.000001043 27 6 0.000001657 0.000000446 -0.000000119 28 6 -0.000005301 0.000003437 0.000003761 29 6 0.000004968 -0.000001092 -0.000001793 30 6 -0.000000406 0.000000606 0.000001331 31 6 -0.000002423 0.000003801 -0.000000101 32 1 0.000000203 0.000001314 0.000001350 33 1 -0.000001431 0.000001198 0.000000121 34 1 -0.000002266 -0.000004110 0.000011037 35 1 0.000000911 0.000001812 0.000000421 36 1 -0.000000561 -0.000000043 -0.000001028 37 1 -0.000000651 -0.000001674 0.000000151 38 1 0.000000448 -0.000001346 -0.000000736 39 1 -0.000000403 0.000000447 0.000001083 40 1 -0.000000114 -0.000000225 -0.000000027 41 1 0.000000208 0.000001411 -0.000000324 42 1 0.000000584 0.000000801 0.000000994 43 1 0.000000281 0.000000437 0.000000178 44 1 -0.000000401 0.000000660 -0.000001176 45 1 -0.000000337 0.000001256 0.000002907 46 1 0.000001115 0.000000133 -0.000001069 47 1 -0.000000230 -0.000001115 -0.000000787 48 1 0.000000783 0.000000574 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011037 RMS 0.000003285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011987 RMS 0.000001873 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.41D-08 DEPred=-1.43D-08 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.39D-03 DXMaxT set to 5.56D-02 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00293 0.00328 0.00722 0.00774 Eigenvalues --- 0.00950 0.01112 0.01333 0.01577 0.01620 Eigenvalues --- 0.01791 0.01866 0.02021 0.02054 0.02067 Eigenvalues --- 0.02129 0.02137 0.02168 0.02173 0.02174 Eigenvalues --- 0.02177 0.02201 0.02205 0.02208 0.02228 Eigenvalues --- 0.02232 0.02248 0.02250 0.02258 0.02261 Eigenvalues --- 0.02363 0.02438 0.02496 0.02534 0.03079 Eigenvalues --- 0.04425 0.04604 0.05019 0.05144 0.05414 Eigenvalues --- 0.05563 0.05616 0.05635 0.05962 0.06484 Eigenvalues --- 0.07049 0.08069 0.08314 0.09638 0.12719 Eigenvalues --- 0.14951 0.15712 0.15858 0.15964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16018 0.16042 0.16138 0.16648 0.18164 Eigenvalues --- 0.18821 0.19578 0.20466 0.21542 0.22050 Eigenvalues --- 0.22309 0.22730 0.22915 0.23353 0.23599 Eigenvalues --- 0.23898 0.24517 0.24825 0.24862 0.24961 Eigenvalues --- 0.24999 0.25056 0.25216 0.25576 0.25861 Eigenvalues --- 0.27286 0.27644 0.29036 0.29968 0.30230 Eigenvalues --- 0.31250 0.32730 0.33519 0.34433 0.34529 Eigenvalues --- 0.34543 0.34648 0.34716 0.34799 0.35324 Eigenvalues --- 0.35414 0.35436 0.35453 0.35485 0.35490 Eigenvalues --- 0.35665 0.35835 0.35858 0.35957 0.36179 Eigenvalues --- 0.38533 0.39140 0.40998 0.41603 0.42335 Eigenvalues --- 0.42900 0.43674 0.45383 0.46032 0.46255 Eigenvalues --- 0.46631 0.46779 0.46939 0.47510 0.47697 Eigenvalues --- 0.47838 0.48008 0.49655 0.50611 0.51908 Eigenvalues --- 0.53302 0.54054 0.55594 0.56689 0.59126 Eigenvalues --- 0.63052 0.64086 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.08551408D-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: 1.43062 -0.15630 -0.27431 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025747 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28639 0.00000 0.00003 -0.00000 0.00003 3.28642 R2 3.24196 -0.00000 0.00000 -0.00001 -0.00000 3.24195 R3 2.56213 -0.00000 -0.00001 0.00000 -0.00001 2.56213 R4 2.53694 0.00000 0.00002 0.00000 0.00002 2.53696 R5 2.64913 0.00000 0.00002 0.00000 0.00002 2.64915 R6 1.84451 0.00001 -0.00004 0.00003 -0.00001 1.84450 R7 2.55141 0.00001 0.00001 0.00001 0.00002 2.55143 R8 2.54574 -0.00001 -0.00001 -0.00001 -0.00002 2.54572 R9 2.72926 -0.00000 0.00001 -0.00000 0.00001 2.72927 R10 2.49738 0.00000 -0.00001 0.00000 -0.00000 2.49737 R11 2.56649 -0.00000 0.00000 -0.00001 -0.00000 2.56649 R12 2.49521 0.00001 0.00000 0.00001 0.00001 2.49523 R13 2.46437 -0.00001 -0.00002 -0.00001 -0.00002 2.46435 R14 2.60488 -0.00000 0.00001 -0.00000 0.00001 2.60489 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93741 -0.00000 -0.00003 0.00000 -0.00003 2.93738 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00001 0.00000 2.06264 R21 2.96031 -0.00000 0.00000 -0.00001 -0.00001 2.96030 R22 2.88172 0.00000 -0.00003 0.00002 -0.00001 2.88170 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 0.00000 -0.00001 0.00001 -0.00000 2.84230 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 -0.00000 0.00000 -0.00000 2.06409 R27 2.06581 0.00000 0.00000 0.00000 0.00001 2.06581 R28 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00001 -0.00001 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00001 0.00001 2.70174 R33 2.65069 -0.00000 0.00000 -0.00001 -0.00001 2.65069 R34 2.64947 -0.00001 0.00001 -0.00002 -0.00001 2.64946 R35 2.61766 0.00000 -0.00000 0.00001 0.00000 2.61767 R36 2.05081 0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.65017 -0.00001 0.00000 -0.00001 -0.00001 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R39 2.64827 -0.00000 0.00000 -0.00001 -0.00001 2.64826 R40 2.61966 0.00000 -0.00000 0.00001 0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 -0.00000 0.00000 2.63760 R44 2.63918 0.00000 -0.00001 0.00001 0.00000 2.63918 R45 2.62079 -0.00000 -0.00001 -0.00000 -0.00001 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62033 -0.00000 0.00001 -0.00001 -0.00000 2.62033 R48 2.62926 0.00000 -0.00001 0.00001 0.00000 2.62926 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00001 -0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56349 -0.00000 -0.00001 -0.00001 -0.00001 1.56347 A2 1.86121 -0.00000 0.00001 -0.00002 -0.00001 1.86121 A3 1.91342 -0.00000 0.00001 -0.00002 -0.00001 1.91341 A4 2.10688 0.00000 -0.00002 0.00003 0.00001 2.10689 A5 2.26235 -0.00000 0.00001 -0.00001 -0.00000 2.26235 A6 1.78613 0.00000 -0.00001 0.00002 0.00001 1.78614 A7 1.78438 0.00000 -0.00001 0.00001 0.00000 1.78438 A8 1.96186 0.00000 0.00000 0.00001 0.00001 1.96187 A9 2.01207 -0.00001 0.00002 -0.00003 -0.00001 2.01206 A10 2.12084 0.00000 -0.00001 0.00002 0.00001 2.12085 A11 2.15026 0.00000 -0.00001 0.00001 -0.00000 2.15025 A12 1.92877 0.00000 0.00000 0.00000 0.00001 1.92877 A13 2.14603 -0.00000 0.00001 -0.00000 0.00001 2.14603 A14 2.20835 -0.00000 -0.00001 -0.00000 -0.00001 2.20834 A15 1.96924 0.00000 0.00001 0.00001 0.00001 1.96926 A16 1.90185 -0.00000 -0.00002 -0.00001 -0.00003 1.90182 A17 1.85508 -0.00000 0.00000 -0.00001 -0.00001 1.85507 A18 1.92684 -0.00000 0.00000 -0.00001 -0.00001 1.92684 A19 1.91223 0.00000 -0.00000 0.00002 0.00002 1.91226 A20 1.89608 0.00000 0.00001 0.00000 0.00001 1.89609 A21 1.91972 0.00000 0.00001 -0.00001 -0.00001 1.91972 A22 1.92575 -0.00000 -0.00001 -0.00003 -0.00004 1.92571 A23 1.87002 0.00000 -0.00001 0.00000 -0.00001 1.87001 A24 1.90830 -0.00000 0.00000 -0.00000 0.00000 1.90830 A25 1.91408 -0.00000 0.00001 0.00002 0.00003 1.91412 A26 1.92573 0.00000 0.00000 0.00002 0.00002 1.92575 A27 1.94559 0.00000 -0.00000 0.00002 0.00002 1.94560 A28 1.92898 0.00000 -0.00003 0.00003 -0.00000 1.92898 A29 1.88419 -0.00000 0.00004 -0.00004 -0.00000 1.88419 A30 1.91122 -0.00000 0.00001 -0.00002 -0.00001 1.91121 A31 1.90303 0.00000 -0.00002 0.00001 -0.00000 1.90303 A32 1.88965 0.00000 0.00000 -0.00001 -0.00000 1.88965 A33 1.92268 0.00000 0.00002 -0.00000 0.00002 1.92270 A34 1.92788 0.00000 -0.00002 0.00001 -0.00001 1.92787 A35 1.93059 -0.00000 0.00001 -0.00001 -0.00000 1.93059 A36 1.89711 -0.00000 -0.00001 0.00000 -0.00000 1.89711 A37 1.89473 0.00000 0.00001 -0.00001 -0.00000 1.89473 A38 1.88997 0.00000 -0.00000 0.00000 -0.00000 1.88997 A39 1.98145 0.00000 -0.00000 0.00000 0.00000 1.98146 A40 2.13993 -0.00000 -0.00004 -0.00000 -0.00004 2.13989 A41 2.16152 0.00000 0.00004 -0.00000 0.00003 2.16155 A42 1.92828 0.00000 0.00001 0.00001 0.00002 1.92830 A43 2.10718 -0.00000 0.00000 -0.00001 -0.00001 2.10717 A44 2.24742 -0.00000 -0.00001 0.00000 -0.00001 2.24741 A45 1.98961 -0.00000 -0.00000 -0.00001 -0.00001 1.98960 A46 2.08838 -0.00000 -0.00000 -0.00000 -0.00001 2.08837 A47 2.20508 0.00000 0.00000 0.00002 0.00002 2.20510 A48 2.11616 0.00000 0.00001 0.00000 0.00001 2.11618 A49 2.09318 0.00000 -0.00001 0.00001 0.00000 2.09318 A50 2.07384 -0.00000 -0.00001 -0.00001 -0.00002 2.07382 A51 2.10919 0.00000 0.00000 0.00001 0.00001 2.10920 A52 2.09764 -0.00000 0.00001 -0.00000 0.00001 2.09765 A53 2.07618 -0.00000 -0.00001 -0.00000 -0.00002 2.07616 A54 2.09136 0.00000 -0.00000 0.00001 0.00001 2.09136 A55 2.10062 0.00000 -0.00001 0.00001 -0.00000 2.10061 A56 2.09117 -0.00000 0.00001 -0.00001 -0.00000 2.09117 A57 2.09446 0.00000 -0.00000 0.00001 0.00001 2.09447 A58 2.09716 0.00000 -0.00000 0.00001 0.00001 2.09717 A59 2.09156 -0.00000 0.00001 -0.00002 -0.00001 2.09154 A60 2.09178 0.00000 -0.00001 0.00001 0.00001 2.09178 A61 2.09136 -0.00000 0.00001 -0.00001 -0.00001 2.09135 A62 2.10005 -0.00000 -0.00000 0.00000 -0.00000 2.10005 A63 2.10860 0.00000 0.00001 0.00000 0.00001 2.10860 A64 2.08165 -0.00000 -0.00001 0.00000 -0.00001 2.08164 A65 2.09292 -0.00000 0.00000 -0.00000 0.00000 2.09292 A66 2.09902 -0.00000 0.00002 -0.00001 0.00000 2.09903 A67 2.14170 0.00000 -0.00002 0.00002 -0.00000 2.14170 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09526 0.00000 -0.00001 0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00002 -0.00000 0.00002 2.08563 A71 2.10232 -0.00000 -0.00002 0.00000 -0.00002 2.10230 A72 2.07136 -0.00000 -0.00001 0.00000 -0.00001 2.07135 A73 2.07605 -0.00000 0.00000 -0.00001 -0.00001 2.07604 A74 2.13578 0.00000 0.00001 0.00000 0.00002 2.13579 A75 2.06316 -0.00000 -0.00001 -0.00000 -0.00001 2.06315 A76 2.09911 0.00000 0.00001 0.00000 0.00001 2.09913 A77 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00001 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 0.00000 2.12037 A80 2.08054 -0.00000 -0.00000 -0.00000 -0.00001 2.08053 A81 2.08400 0.00000 -0.00000 0.00001 0.00001 2.08401 A82 2.05163 -0.00000 0.00000 -0.00001 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14030 0.00000 0.00000 0.00001 0.00001 3.14031 A85 3.14349 -0.00000 -0.00004 -0.00001 -0.00004 3.14344 D1 0.00026 0.00000 0.00001 -0.00001 0.00000 0.00026 D2 3.11725 -0.00000 0.00007 -0.00011 -0.00004 3.11721 D3 0.00703 -0.00000 -0.00001 0.00001 -0.00001 0.00702 D4 -3.11005 -0.00000 -0.00003 -0.00001 -0.00004 -3.11009 D5 1.24164 -0.00000 -0.00002 -0.00002 -0.00004 1.24160 D6 -0.86509 0.00000 -0.00002 0.00001 -0.00001 -0.86510 D7 -2.96204 -0.00000 -0.00001 0.00000 -0.00001 -2.96205 D8 0.00269 -0.00000 0.00002 -0.00005 -0.00003 0.00266 D9 3.11235 -0.00000 -0.00003 -0.00006 -0.00009 3.11226 D10 -0.00409 -0.00000 -0.00001 -0.00001 -0.00002 -0.00410 D11 -3.13707 0.00000 0.00002 0.00001 0.00004 -3.13704 D12 -3.11003 0.00000 0.00004 0.00000 0.00005 -3.10998 D13 0.04017 0.00000 0.00007 0.00003 0.00010 0.04027 D14 -1.57994 -0.00000 0.00014 -0.00003 0.00011 -1.57984 D15 2.55653 0.00000 0.00015 -0.00001 0.00013 2.55666 D16 0.51618 0.00000 0.00015 -0.00001 0.00014 0.51632 D17 1.52259 -0.00000 0.00009 -0.00005 0.00004 1.52263 D18 -0.62412 -0.00000 0.00009 -0.00003 0.00006 -0.62406 D19 -2.66447 0.00000 0.00009 -0.00002 0.00007 -2.66440 D20 -0.00053 0.00000 -0.00002 0.00009 0.00007 -0.00046 D21 3.13355 -0.00000 -0.00000 -0.00001 -0.00001 3.13354 D22 -0.00181 -0.00000 0.00002 -0.00010 -0.00008 -0.00189 D23 -3.13575 0.00000 -0.00000 0.00001 0.00001 -3.13575 D24 0.00345 0.00000 -0.00001 0.00006 0.00005 0.00351 D25 3.13606 0.00000 -0.00004 0.00004 -0.00000 3.13605 D26 -0.00753 -0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12417 0.00000 -0.00006 0.00011 0.00005 -3.12412 D28 0.01327 -0.00000 -0.00001 0.00000 -0.00001 0.01327 D29 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D30 0.90229 0.00000 0.00006 -0.00001 0.00005 0.90234 D31 3.01948 -0.00000 0.00005 -0.00005 -0.00000 3.01948 D32 -1.15007 0.00000 0.00006 -0.00002 0.00004 -1.15002 D33 3.03501 0.00000 0.00004 -0.00003 0.00001 3.03503 D34 -1.13097 -0.00000 0.00003 -0.00007 -0.00004 -1.13101 D35 0.98266 -0.00000 0.00004 -0.00003 0.00001 0.98267 D36 -1.16068 0.00000 0.00005 -0.00002 0.00003 -1.16065 D37 0.95651 -0.00000 0.00004 -0.00006 -0.00002 0.95649 D38 3.07015 0.00000 0.00005 -0.00003 0.00003 3.07017 D39 -1.04760 0.00000 0.00004 -0.00001 0.00003 -1.04757 D40 1.08222 -0.00000 0.00003 0.00000 0.00003 1.08225 D41 -3.13728 -0.00000 0.00004 -0.00001 0.00003 -3.13726 D42 3.12204 0.00000 0.00004 0.00002 0.00006 3.12210 D43 -1.03132 0.00000 0.00003 0.00003 0.00006 -1.03126 D44 1.03236 0.00000 0.00004 0.00002 0.00006 1.03242 D45 1.01549 0.00000 0.00002 -0.00001 0.00001 1.01550 D46 -3.13787 -0.00000 0.00001 -0.00000 0.00001 -3.13786 D47 -1.07419 -0.00000 0.00002 -0.00002 0.00000 -1.07419 D48 -0.01715 -0.00000 0.00000 -0.00002 -0.00002 -0.01717 D49 3.14060 -0.00000 -0.00003 0.00002 -0.00000 3.14060 D50 2.06599 -0.00000 0.00001 -0.00002 -0.00001 2.06598 D51 -1.05944 0.00000 -0.00002 0.00002 0.00001 -1.05944 D52 -2.11411 0.00000 0.00003 -0.00000 0.00002 -2.11409 D53 1.04364 0.00000 -0.00000 0.00005 0.00004 1.04368 D54 1.00426 -0.00000 0.00012 -0.00007 0.00005 1.00431 D55 3.10032 0.00000 0.00011 -0.00006 0.00005 3.10038 D56 -1.09059 0.00000 0.00010 -0.00006 0.00004 -1.09055 D57 -1.13579 -0.00000 0.00015 -0.00011 0.00005 -1.13574 D58 0.96028 -0.00000 0.00014 -0.00009 0.00005 0.96033 D59 3.05255 -0.00000 0.00013 -0.00009 0.00004 3.05259 D60 3.08276 -0.00000 0.00015 -0.00010 0.00006 3.08282 D61 -1.10436 0.00000 0.00015 -0.00009 0.00006 -1.10430 D62 0.98791 0.00000 0.00013 -0.00008 0.00005 0.98796 D63 2.35803 0.00000 -0.00017 0.00010 -0.00007 2.35796 D64 -0.81073 -0.00000 -0.00010 -0.00002 -0.00012 -0.81084 D65 -1.77526 0.00000 -0.00018 0.00013 -0.00006 -1.77531 D66 1.33918 0.00000 -0.00012 0.00001 -0.00011 1.33907 D67 0.29768 0.00000 -0.00019 0.00013 -0.00006 0.29762 D68 -2.87107 0.00000 -0.00013 0.00001 -0.00011 -2.87118 D69 -0.01281 0.00000 0.00002 -0.00001 0.00001 -0.01280 D70 -3.13779 0.00000 0.00000 -0.00001 -0.00000 -3.13779 D71 3.10176 0.00000 0.00004 0.00001 0.00005 3.10180 D72 -0.02322 0.00000 0.00002 0.00001 0.00003 -0.02319 D73 2.86591 0.00000 0.00031 0.00015 0.00046 2.86637 D74 -0.27810 0.00000 0.00031 0.00014 0.00046 -0.27764 D75 -0.29315 0.00000 0.00032 0.00015 0.00047 -0.29268 D76 2.84603 0.00000 0.00032 0.00015 0.00047 2.84650 D77 3.12767 0.00000 0.00002 0.00001 0.00003 3.12770 D78 -0.03414 0.00000 0.00004 0.00000 0.00004 -0.03410 D79 -0.01153 0.00000 0.00002 0.00001 0.00003 -0.01150 D80 3.10984 0.00000 0.00004 0.00001 0.00004 3.10989 D81 -3.13081 -0.00000 -0.00001 -0.00001 -0.00002 -3.13083 D82 0.00319 -0.00000 -0.00002 -0.00000 -0.00002 0.00318 D83 0.00842 -0.00000 -0.00001 -0.00001 -0.00002 0.00840 D84 -3.14076 -0.00000 -0.00001 -0.00000 -0.00002 -3.14077 D85 0.00638 -0.00000 -0.00001 -0.00000 -0.00001 0.00637 D86 3.13814 -0.00000 0.00000 -0.00001 -0.00000 3.13814 D87 -3.11523 -0.00000 -0.00003 -0.00000 -0.00003 -3.11527 D88 0.01652 -0.00000 -0.00002 -0.00000 -0.00002 0.01650 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00201 -0.00000 -0.00000 -0.00000 -0.00001 0.00200 D91 0.00863 -0.00000 -0.00001 -0.00000 -0.00001 0.00861 D92 -3.12981 -0.00000 -0.00002 -0.00000 -0.00002 -3.12982 D93 3.13969 0.00000 0.00000 0.00000 0.00001 3.13970 D94 0.00113 -0.00000 0.00001 -0.00001 0.00000 0.00113 D95 -0.00506 0.00000 0.00001 0.00000 0.00001 -0.00505 D96 3.13956 -0.00000 0.00001 -0.00001 0.00001 3.13956 D97 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D98 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D99 3.13832 0.00000 -0.00000 0.00001 0.00001 3.13833 D100 0.00436 0.00000 -0.00000 0.00001 0.00000 0.00437 D101 -3.12685 0.00000 -0.00003 0.00004 0.00000 -3.12685 D102 0.01147 0.00000 -0.00002 0.00002 -0.00000 0.01147 D103 -0.00052 -0.00000 -0.00000 -0.00001 -0.00001 -0.00054 D104 3.13780 -0.00000 0.00000 -0.00002 -0.00002 3.13779 D105 -0.01264 -0.00000 0.00003 -0.00003 -0.00000 -0.01264 D106 3.12660 -0.00000 0.00004 -0.00003 0.00001 3.12661 D107 -3.13857 0.00000 0.00000 0.00001 0.00001 -3.13855 D108 0.00067 0.00000 0.00001 0.00001 0.00002 0.00070 D109 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00004 D111 0.00355 0.00000 -0.00001 0.00001 0.00000 0.00355 D112 -3.13825 0.00000 -0.00001 0.00002 0.00000 -3.13825 D113 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14146 D114 -0.00071 0.00000 0.00000 0.00000 0.00001 -0.00071 D115 0.00032 0.00000 0.00001 0.00000 0.00001 0.00034 D116 3.14109 0.00000 0.00001 -0.00000 0.00001 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00001 -3.14085 D119 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00159 D121 3.13896 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D122 -0.00032 -0.00000 -0.00001 -0.00001 -0.00002 -0.00034 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 -0.00001 -0.00000 -0.00001 3.14034 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001628 0.000006 NO RMS Displacement 0.000257 0.000004 NO Predicted change in Energy=-4.661660D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962374 7.976705 6.690080 2 9 0 -2.017313 10.804714 2.789838 3 9 0 2.371104 9.380407 -0.060121 4 8 0 1.086201 8.435411 4.457269 5 7 0 1.113881 11.201166 5.099637 6 7 0 2.097850 10.929721 5.983410 7 7 0 2.721104 12.602286 4.591227 8 7 0 -0.484210 7.381069 6.490611 9 7 0 3.759517 4.203095 11.983753 10 6 0 3.035129 11.794566 5.636927 11 6 0 1.504257 12.195667 4.279060 12 6 0 -0.112931 10.439057 5.104459 13 6 0 -0.055237 9.197339 4.171209 14 6 0 -1.348665 8.336756 4.372291 15 6 0 -1.355405 7.109266 3.451674 16 6 0 -1.468406 7.891413 5.803933 17 6 0 -2.181030 7.280888 8.049680 18 6 0 -0.860532 7.035219 7.770802 19 6 0 2.978690 4.687408 11.271168 20 6 0 0.126640 6.441789 8.683640 21 6 0 -0.106316 6.377631 10.065354 22 6 0 0.822679 5.801741 10.916310 23 6 0 2.016583 5.281359 10.396179 24 6 0 2.264801 5.348752 9.018585 25 6 0 1.326495 5.924014 8.175743 26 6 0 0.059215 9.650932 2.719805 27 6 0 1.176859 9.302323 1.959886 28 6 0 1.284563 9.731976 0.645668 29 6 0 0.311473 10.509826 0.036775 30 6 0 -0.808074 10.865384 0.782447 31 6 0 -0.913199 10.435010 2.095216 32 1 0 3.978119 11.847808 6.164115 33 1 0 0.877463 12.587430 3.490069 34 1 0 0.930574 8.013228 5.323440 35 1 0 -2.211969 8.965121 4.135342 36 1 0 -2.731099 7.073009 8.956111 37 1 0 -1.014196 6.798058 10.485763 38 1 0 0.635778 5.759258 11.983962 39 1 0 3.189213 4.947865 8.616679 40 1 0 1.514390 5.970510 7.108960 41 1 0 1.957199 8.698261 2.405458 42 1 0 0.430811 10.827272 -0.992976 43 1 0 -1.601509 11.471510 0.359120 44 1 0 -0.938044 11.093173 4.816822 45 1 0 -0.267830 10.114787 6.135107 46 1 0 -0.467860 6.498646 3.631851 47 1 0 -2.243700 6.499036 3.634974 48 1 0 -1.360048 7.415151 2.402643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909446 0.000000 3 F 8.716742 5.423018 0.000000 4 O 4.646162 4.245671 4.790700 0.000000 5 N 5.435303 3.911103 5.614168 2.839508 0.000000 6 N 5.901318 5.210479 6.244943 3.094207 1.350160 7 N 7.622540 5.378556 5.669043 4.478135 2.191981 8 N 2.556535 5.269484 7.420395 2.777104 4.368277 9 N 9.351306 12.707526 13.182836 9.039198 10.166782 10 C 7.187159 5.883273 6.222978 4.058798 2.081345 11 C 6.600262 4.068660 5.244579 3.787619 1.347135 12 C 4.086159 3.019578 5.827870 2.423091 1.444265 13 C 4.035605 2.888180 4.881065 1.401871 2.498827 14 C 2.847075 3.007003 5.879811 2.438345 3.846819 15 C 3.717805 3.812150 5.601577 2.954881 5.055374 16 C 1.739101 4.227693 7.165617 2.938614 4.256607 17 C 1.715568 6.333253 9.534086 4.991307 5.909973 18 C 2.544031 6.352735 8.790150 4.090209 5.328090 19 C 8.191586 11.589411 12.279720 8.003641 9.164843 20 C 3.984000 7.639931 9.493495 4.770482 6.039155 21 C 4.701764 8.728351 10.848019 6.091566 7.029489 22 C 6.076028 9.956648 11.648455 6.980321 7.941805 23 C 6.766836 10.229184 11.236641 6.788543 7.994520 24 C 6.296938 9.322087 9.934206 5.632244 7.136772 25 C 4.981479 8.000641 8.992626 4.493541 6.111953 26 C 5.262711 2.376570 3.625742 2.356050 3.029712 27 C 6.423804 3.626118 2.347924 2.645123 3.669825 28 C 7.592916 4.080517 1.342502 4.030971 4.693133 29 C 7.835894 3.617949 2.350970 4.944104 5.172464 30 C 6.919942 2.344261 3.608636 4.795556 4.737594 31 C 5.599568 1.355820 4.067471 3.684466 3.704403 32 H 7.964454 6.958376 6.885614 4.787585 3.123318 33 H 6.800236 3.471041 5.011967 4.268290 2.137365 34 H 4.126026 4.785559 5.738209 0.976069 3.201037 35 H 2.840204 2.287438 6.227274 3.355913 4.122019 36 H 2.450521 7.242792 10.613624 6.055370 6.833590 37 H 4.426265 8.734232 11.372971 6.590549 7.275055 38 H 6.774139 10.817922 12.695827 8.000987 8.788451 39 H 7.122337 9.765381 9.777709 5.821197 7.468625 40 H 4.923585 7.382226 7.984803 3.645621 5.617611 41 H 6.563599 4.514603 2.591471 2.244472 3.772840 42 H 8.869542 4.505941 2.593911 5.987962 6.142175 43 H 7.358442 2.554584 4.508895 5.765111 5.469821 44 H 4.161657 2.314454 6.137476 3.360140 2.074137 45 H 3.484245 3.837644 6.773783 2.732918 2.039985 46 H 4.214265 4.653172 5.476762 2.616769 5.173973 47 H 3.468957 4.393673 6.576660 3.938776 5.960589 48 H 4.611389 3.474343 4.883538 3.353587 5.265740 6 7 8 9 10 6 N 0.000000 7 N 2.263646 0.000000 8 N 4.417829 6.414265 0.000000 9 N 9.165847 11.237178 7.634354 0.000000 10 C 1.321553 1.358128 5.709070 9.921562 0.000000 11 C 2.204492 1.320418 5.659091 11.328271 2.085247 12 C 2.429168 3.602044 3.377951 10.060207 3.468604 13 C 3.304693 4.413405 2.976992 10.026499 4.294680 14 C 4.604089 5.899636 2.479495 10.055597 5.724807 15 C 5.738513 6.934679 3.173010 10.363621 6.782637 16 C 4.688465 6.419889 1.304078 8.895227 5.961906 17 C 5.991016 8.019295 2.306499 7.761433 7.307736 18 C 5.207105 7.343708 1.378449 6.864018 6.510068 19 C 8.228167 10.360176 6.488545 1.162767 9.069706 20 C 5.596288 7.837781 2.462674 5.394469 6.811314 21 C 6.499395 8.758236 3.732088 4.832549 7.669604 22 C 7.228813 9.479351 4.877402 3.510003 8.287386 23 C 7.168203 9.369621 5.090797 2.592463 8.130793 24 C 6.355106 8.510198 4.251827 3.512681 7.319668 25 C 5.518914 7.706686 2.870772 4.835504 6.620303 26 C 4.054929 4.392991 4.434700 11.366262 4.686239 27 C 4.436823 4.494264 5.194019 11.539072 4.815089 28 C 5.530598 5.086233 6.543598 12.854808 5.677272 29 C 6.223337 5.561272 7.216247 13.942530 6.358503 30 C 5.958066 5.475284 6.695406 13.810078 6.260956 31 C 4.942591 4.912771 5.369365 12.587860 5.475528 32 H 2.100226 2.150186 6.322241 9.610287 1.081662 33 H 3.233279 2.147506 6.161460 12.277865 3.145338 34 H 3.209988 4.980119 1.939981 8.178007 4.338888 35 H 5.084245 6.145894 3.322900 10.951397 6.147565 36 H 6.857837 8.907954 3.349941 7.715642 8.158400 37 H 6.857598 9.076733 4.072104 5.636146 8.054399 38 H 8.054686 10.287281 5.836228 3.489898 9.081117 39 H 6.626294 8.661036 4.892309 3.495299 7.468600 40 H 5.118697 7.195526 2.523179 5.650484 6.196706 41 H 4.219116 4.539004 4.938010 10.733062 4.603416 42 H 7.173526 6.291219 8.289610 14.945083 7.188445 43 H 6.753624 6.154216 7.454880 14.720821 7.032640 44 H 3.256423 3.964552 4.097224 10.995688 4.117114 45 H 2.506704 4.183890 2.765216 9.239821 3.738901 46 H 5.634458 6.953007 2.991897 9.638182 6.658681 47 H 6.632886 7.925488 3.468205 10.536227 7.740575 48 H 6.093533 6.953565 4.180877 11.328059 6.996960 11 12 13 14 15 11 C 0.000000 12 C 2.526314 0.000000 13 C 3.381364 1.554396 0.000000 14 C 4.799902 2.546130 1.566523 0.000000 15 C 5.893532 3.919560 2.562854 1.534377 0.000000 16 C 5.448722 2.969354 2.523545 1.504083 2.481460 17 C 7.207911 4.788047 4.820200 3.915467 4.674695 18 C 6.664437 4.387984 4.275551 3.671804 4.348017 19 C 10.365206 8.981530 8.941678 8.924026 9.262519 20 C 7.375993 5.370855 5.290385 4.935094 5.478636 21 C 8.362099 6.411373 6.534088 6.147566 6.770250 22 C 9.241208 7.493842 7.602448 7.346102 7.885078 23 C 9.246042 7.690187 7.640523 7.546361 7.933329 24 C 8.361924 6.847276 6.609936 6.601011 6.869920 25 C 7.385755 5.647154 5.353516 5.238707 5.560057 26 C 3.315887 2.517410 1.524933 2.537695 2.999475 27 C 3.722526 3.583862 2.533581 3.623575 3.667055 28 C 4.395404 4.725862 3.809244 4.771609 4.660656 29 C 4.718238 5.085917 4.353233 5.125914 5.099395 30 C 4.398048 4.398269 3.851343 4.424159 4.640341 31 C 3.703131 3.113839 2.564698 3.126880 3.618854 32 H 3.129606 4.454676 5.221553 6.626670 7.632667 33 H 1.081136 2.864025 3.581423 4.878749 5.915865 34 H 4.348867 2.649812 1.923949 2.490840 3.089718 35 H 4.926198 2.741831 2.169494 1.093747 2.155296 36 H 8.127403 5.746330 5.879482 4.951725 5.673859 37 H 8.602323 6.559541 6.822738 6.313002 7.049233 38 H 10.077060 8.353960 8.563703 8.277623 8.864946 39 H 8.613051 7.307054 6.953178 7.077552 7.211275 40 H 6.838203 5.160824 4.637514 4.613627 4.786254 41 H 3.993419 3.821050 2.723390 3.863658 3.820055 42 H 5.551499 6.133929 5.437069 6.176998 6.063749 43 H 5.053327 5.079377 4.700514 5.098643 5.352909 44 H 2.733042 1.091519 2.188687 2.822066 4.231942 45 H 3.303826 1.091503 2.178027 2.727108 4.173343 46 H 6.063347 4.221539 2.782824 2.168575 1.092272 47 H 6.849353 4.714162 3.515361 2.173002 1.093182 48 H 5.880350 4.242537 2.829585 2.174626 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433918 0.000000 18 C 2.229609 1.371802 0.000000 19 C 7.741639 6.612627 5.701263 0.000000 20 C 3.596984 2.536008 1.469674 4.231707 0.000000 21 C 4.722980 3.030389 2.503245 3.718615 1.402683 22 C 5.979315 4.407688 3.774770 2.452762 2.424654 23 C 6.328212 5.208083 4.271583 1.429697 2.802012 24 C 5.544001 4.943414 3.764152 2.453802 2.424593 25 C 4.160242 3.762942 2.486331 3.720296 1.402035 26 C 3.865408 6.248470 5.761984 10.309496 6.772774 27 C 4.874914 7.242045 6.561819 10.547228 7.382038 28 C 6.129780 8.534493 7.914636 11.883559 8.762140 29 C 6.579070 8.991399 8.559303 12.931596 9.557790 30 C 5.873317 8.218656 7.969317 12.748342 9.103336 31 C 4.531305 6.856496 6.616165 11.505644 7.773957 32 H 6.741471 7.896027 7.011063 8.851676 7.099784 33 H 5.736692 7.635694 7.223043 11.285876 8.081201 34 H 2.449657 4.201285 3.186557 7.115569 3.795612 35 H 2.118945 4.261413 4.332144 9.806211 5.702921 36 H 3.492908 1.080466 2.214815 6.606987 2.939278 37 H 4.829210 2.743926 2.729629 4.584194 2.162426 38 H 6.867783 5.072311 4.649488 2.673233 3.408401 39 H 6.186229 5.882516 4.633896 2.675532 3.408173 40 H 3.780216 4.032143 2.685497 4.595052 2.151179 41 H 4.892382 7.140808 6.284285 9.784232 6.917960 42 H 7.643576 10.058240 9.635924 13.949869 10.628352 43 H 6.517729 8.777350 8.669646 13.640933 9.878372 44 H 3.392188 5.150719 5.019860 9.901172 6.141759 45 H 2.548422 3.918790 3.537024 8.147114 4.487933 46 H 2.767460 4.802507 4.192019 8.574291 5.086967 47 H 2.691500 4.483843 4.393827 9.426920 5.577707 48 H 3.436180 5.707983 5.404719 10.242849 6.527525 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.412044 1.402405 0.000000 24 C 2.788640 2.426165 1.401400 0.000000 25 C 2.414404 2.789173 2.412377 1.386264 0.000000 26 C 8.043568 9.087455 9.047164 7.940277 6.727791 27 C 8.712002 9.622736 9.383195 8.163307 7.076175 28 C 10.095378 11.006642 10.743198 9.501539 8.438267 29 C 10.854583 11.865566 11.728662 10.541588 9.396954 30 C 10.334638 11.445305 11.471001 10.378331 9.145182 31 C 8.979782 10.113959 10.200478 9.159844 7.895450 32 H 7.862894 8.312345 8.054579 7.302135 6.794784 33 H 9.097461 10.059703 10.117837 9.213449 8.158326 34 H 5.122115 6.015190 5.863037 4.746966 3.557696 35 H 6.803964 8.074502 8.405286 7.547560 6.172025 36 H 2.933166 4.252981 5.274874 5.285451 4.288733 37 H 1.085242 2.133572 3.390283 3.873619 3.402790 38 H 2.148056 1.084720 2.157792 3.408181 3.873857 39 H 3.873422 3.408502 2.157058 1.084793 2.148723 40 H 3.395983 3.873353 3.396018 2.143914 1.084202 41 H 8.265435 9.061543 8.690821 7.419385 6.433539 42 H 11.932077 12.932154 12.766545 11.558938 10.435976 43 H 11.063191 12.226088 12.334955 11.288173 10.022351 44 H 7.104590 8.264572 8.581156 7.804576 6.567396 45 H 5.425797 6.530810 6.836469 6.119131 4.926322 46 H 6.444791 7.430647 7.308241 6.148707 4.919031 47 H 6.777384 7.931378 8.083727 7.115687 5.804784 48 H 7.833609 8.935877 8.935956 7.821778 6.539853 26 27 28 29 30 26 C 0.000000 27 C 1.395755 0.000000 28 C 2.410413 1.386856 0.000000 29 C 2.828424 2.430084 1.386617 0.000000 30 C 2.445494 2.787378 2.383790 1.391342 0.000000 31 C 1.396596 2.381100 2.724996 2.396371 1.385509 32 H 5.661038 5.657040 6.495017 7.264901 7.268779 33 H 3.144179 3.636348 4.050921 4.069646 3.624596 34 H 3.196914 3.610529 4.996094 5.879210 5.637225 35 H 2.762672 4.041097 4.999163 5.054911 4.101686 36 H 7.302264 8.318002 9.605161 10.031127 9.213518 37 H 8.342734 9.152194 10.522340 11.167630 10.523306 38 H 10.064897 10.645571 12.031638 12.861117 12.394804 39 H 8.166324 8.205107 9.489595 10.622220 10.600496 40 H 5.909968 6.142302 7.481683 8.489298 8.329369 41 H 2.146797 1.082754 2.148922 3.406001 3.870054 42 H 3.912365 3.406089 2.147957 1.084159 2.165275 43 H 3.412527 3.871324 3.381938 2.165235 1.084497 44 H 2.733508 3.980206 4.918472 4.974981 4.042890 45 H 3.462139 4.492181 5.717552 6.138509 5.431963 46 H 3.323633 3.655293 4.737372 5.442563 5.225251 47 H 4.009414 4.729119 5.642384 5.963420 5.409522 48 H 2.667136 3.192702 3.930472 4.238907 3.851470 31 32 33 34 35 31 C 0.000000 32 H 6.517433 0.000000 33 H 3.128098 4.160725 0.000000 34 H 4.436887 4.969735 4.928224 0.000000 35 H 2.830105 7.123412 4.804382 3.491884 0.000000 36 H 7.853642 8.695261 8.562019 5.242916 5.204748 37 H 9.145431 8.312630 9.275502 5.648748 6.816060 38 H 11.047592 9.061584 10.900851 7.037744 8.943604 39 H 9.458754 7.365232 9.486267 5.034215 8.086624 40 H 7.138808 6.442463 7.568730 2.775179 5.629906 41 H 3.369233 5.303892 4.179456 3.168256 4.521689 42 H 3.390746 8.052877 4.836873 6.932944 6.062304 43 H 2.135915 8.060510 4.146495 6.558631 4.573237 44 H 2.800167 5.152992 2.699841 3.637919 2.572141 45 H 4.103628 4.586097 3.797615 2.551769 3.016699 46 H 4.249063 7.402204 6.237249 2.666655 3.062502 47 H 4.430912 8.585857 6.843332 3.901245 2.516535 48 H 3.068182 7.892601 5.739462 3.759747 2.475969 36 37 38 39 40 36 H 0.000000 37 H 2.315857 0.000000 38 H 4.714837 2.458886 0.000000 39 H 6.299329 4.958360 4.303136 0.000000 40 H 4.759375 4.298998 4.958048 2.474683 0.000000 41 H 8.217825 8.816535 10.106020 7.359524 5.455239 42 H 11.093985 12.250880 13.932971 11.598348 9.508082 43 H 9.722708 11.168482 13.144285 11.562709 9.248252 44 H 6.042390 7.112714 9.071685 8.320936 6.124541 45 H 4.824747 5.521410 7.348214 6.693761 4.615163 46 H 5.813768 6.882169 8.457096 6.373980 4.037143 47 H 5.374151 6.966664 8.862520 7.532600 5.145012 48 H 6.704087 8.114015 9.926075 8.086873 5.700771 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.954070 2.524585 0.000000 44 H 4.464607 5.974798 4.522658 0.000000 45 H 4.568105 7.197589 6.081235 1.773217 0.000000 46 H 3.496177 6.397939 6.060140 4.768114 4.402588 47 H 4.898556 6.877831 5.989084 4.920122 4.819583 48 H 3.556755 5.136144 4.548444 4.419751 4.734159 46 47 48 46 H 0.000000 47 H 1.775844 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301487 0.0722018 0.0654682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2646181885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000392 -0.000023 0.000083 Rot= 1.000000 0.000003 -0.000005 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2601 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2870 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 5 cycles NFock= 5 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 0.000001051 -0.000004102 -0.000000035 2 9 -0.000000432 -0.000000518 0.000001119 3 9 -0.000001999 0.000002255 0.000001634 4 8 0.000002989 0.000004017 -0.000010020 5 7 -0.000000941 -0.000002934 0.000004308 6 7 -0.000000769 -0.000003868 -0.000002423 7 7 0.000000037 -0.000004094 -0.000002682 8 7 0.000000468 -0.000000170 -0.000001550 9 7 -0.000001511 -0.000000718 -0.000000947 10 6 -0.000003593 0.000006363 0.000004042 11 6 0.000000795 0.000004046 0.000001160 12 6 0.000003193 0.000004964 -0.000000195 13 6 0.000002144 -0.000003674 -0.000000427 14 6 0.000002989 -0.000001702 -0.000002880 15 6 -0.000002204 -0.000000763 0.000000871 16 6 -0.000006002 0.000001031 0.000002211 17 6 0.000000880 0.000002723 -0.000002484 18 6 0.000000232 -0.000004335 0.000003011 19 6 0.000001037 0.000000621 0.000001087 20 6 0.000000844 0.000000176 -0.000004012 21 6 -0.000000200 -0.000001983 -0.000000606 22 6 -0.000001892 0.000000199 -0.000001565 23 6 0.000001360 -0.000002122 0.000000192 24 6 -0.000001849 0.000000258 0.000000061 25 6 -0.000000943 0.000001696 0.000000308 26 6 0.000000644 0.000001448 -0.000001394 27 6 0.000000339 0.000000688 0.000000997 28 6 0.000003314 0.000001032 -0.000003966 29 6 0.000002017 -0.000000275 0.000001436 30 6 -0.000001059 0.000001000 0.000002282 31 6 -0.000000314 0.000002149 -0.000003362 32 1 -0.000000980 0.000000284 0.000001039 33 1 -0.000000948 -0.000000162 0.000000530 34 1 -0.000000784 -0.000005100 0.000011662 35 1 0.000000277 0.000001920 0.000000264 36 1 -0.000001288 -0.000000095 -0.000000956 37 1 -0.000000381 -0.000001364 0.000000083 38 1 -0.000000396 -0.000001177 -0.000000127 39 1 0.000000426 0.000000115 -0.000000110 40 1 0.000001088 -0.000000775 0.000000121 41 1 -0.000000329 0.000000777 0.000001313 42 1 0.000001232 0.000000784 0.000000318 43 1 0.000000425 0.000000340 0.000000078 44 1 -0.000001577 -0.000000547 0.000000464 45 1 -0.000001283 0.000000197 0.000000859 46 1 0.000001787 0.000000790 -0.000000391 47 1 0.000001380 -0.000000137 -0.000001164 48 1 0.000000725 0.000000744 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011662 RMS 0.000002345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012734 RMS 0.000001278 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= -4.19D-09 DEPred=-4.66D-09 R= 8.99D-01 Trust test= 8.99D-01 RLast= 1.05D-03 DXMaxT set to 5.56D-02 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00205 0.00299 0.00328 0.00521 0.00764 Eigenvalues --- 0.00950 0.01111 0.01324 0.01592 0.01613 Eigenvalues --- 0.01791 0.01868 0.02031 0.02055 0.02067 Eigenvalues --- 0.02129 0.02137 0.02173 0.02173 0.02174 Eigenvalues --- 0.02180 0.02202 0.02207 0.02209 0.02228 Eigenvalues --- 0.02234 0.02249 0.02258 0.02260 0.02317 Eigenvalues --- 0.02360 0.02481 0.02499 0.02882 0.03182 Eigenvalues --- 0.04478 0.04618 0.05052 0.05178 0.05474 Eigenvalues --- 0.05587 0.05620 0.05891 0.06006 0.06485 Eigenvalues --- 0.07013 0.08256 0.08320 0.09656 0.12720 Eigenvalues --- 0.15139 0.15746 0.15896 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16018 0.16073 0.16298 0.16586 0.18292 Eigenvalues --- 0.19068 0.19669 0.20557 0.22041 0.22295 Eigenvalues --- 0.22366 0.22900 0.23323 0.23452 0.23761 Eigenvalues --- 0.23922 0.24357 0.24709 0.24908 0.24945 Eigenvalues --- 0.25010 0.25066 0.25176 0.25843 0.25979 Eigenvalues --- 0.27302 0.27673 0.29071 0.30022 0.30328 Eigenvalues --- 0.31371 0.32549 0.33511 0.34459 0.34531 Eigenvalues --- 0.34541 0.34638 0.34697 0.34801 0.35325 Eigenvalues --- 0.35414 0.35449 0.35456 0.35486 0.35491 Eigenvalues --- 0.35665 0.35832 0.35879 0.35957 0.36135 Eigenvalues --- 0.38431 0.39437 0.40983 0.41598 0.42341 Eigenvalues --- 0.42897 0.43707 0.45386 0.46079 0.46215 Eigenvalues --- 0.46635 0.46778 0.46911 0.47542 0.47693 Eigenvalues --- 0.47915 0.48049 0.49728 0.50701 0.52094 Eigenvalues --- 0.53138 0.54012 0.54943 0.57809 0.59637 Eigenvalues --- 0.62888 0.64101 1.26028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.45555331D-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: 1.50735 -0.50735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018181 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00002 -0.00001 0.00001 3.28644 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00001 3.24195 R3 2.56213 0.00000 -0.00000 0.00000 -0.00000 2.56213 R4 2.53696 -0.00000 0.00001 -0.00001 0.00000 2.53696 R5 2.64915 0.00000 0.00001 0.00000 0.00001 2.64917 R6 1.84450 0.00001 -0.00000 0.00002 0.00001 1.84452 R7 2.55143 -0.00000 0.00001 -0.00001 0.00000 2.55144 R8 2.54572 0.00000 -0.00001 0.00000 -0.00001 2.54571 R9 2.72927 -0.00000 0.00000 -0.00001 -0.00000 2.72926 R10 2.49737 0.00000 -0.00000 0.00000 -0.00000 2.49737 R11 2.56649 -0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49523 -0.00000 0.00001 -0.00001 0.00000 2.49523 R13 2.46435 0.00000 -0.00001 0.00000 -0.00001 2.46434 R14 2.60489 0.00000 0.00000 0.00000 0.00001 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 0.00000 2.04305 R18 2.93738 0.00000 -0.00001 0.00001 -0.00001 2.93738 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88170 0.00000 -0.00001 0.00000 -0.00000 2.88170 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84230 0.00000 -0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06409 R27 2.06581 -0.00000 0.00000 -0.00000 0.00000 2.06582 R28 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70174 0.00000 0.00000 -0.00000 0.00000 2.70174 R33 2.65069 0.00000 -0.00000 0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 0.00000 -0.00000 2.64946 R35 2.61767 -0.00000 0.00000 -0.00000 -0.00000 2.61767 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 -0.00001 0.00000 -0.00000 2.65016 R38 2.04982 0.00000 -0.00000 0.00000 -0.00000 2.04982 R39 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63760 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63918 0.00000 0.00000 -0.00000 0.00000 2.63919 R45 2.62078 0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62033 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56347 -0.00000 -0.00001 0.00000 -0.00000 1.56347 A2 1.86121 0.00000 -0.00000 -0.00000 -0.00000 1.86120 A3 1.91341 0.00000 -0.00000 0.00001 0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 0.00000 2.10689 A5 2.26235 -0.00000 -0.00000 -0.00001 -0.00001 2.26234 A6 1.78614 -0.00000 0.00001 -0.00001 -0.00001 1.78614 A7 1.78438 -0.00000 0.00000 -0.00001 -0.00000 1.78438 A8 1.96187 0.00000 0.00000 0.00000 0.00001 1.96187 A9 2.01206 0.00000 -0.00001 0.00001 0.00001 2.01206 A10 2.12085 -0.00000 0.00001 -0.00001 -0.00000 2.12085 A11 2.15025 -0.00000 -0.00000 -0.00000 -0.00000 2.15025 A12 1.92877 -0.00000 0.00000 -0.00000 0.00000 1.92878 A13 2.14603 -0.00000 0.00000 -0.00000 0.00000 2.14603 A14 2.20834 0.00000 -0.00001 0.00000 -0.00000 2.20834 A15 1.96926 -0.00000 0.00001 -0.00001 0.00000 1.96926 A16 1.90182 0.00000 -0.00002 0.00001 -0.00001 1.90181 A17 1.85507 0.00000 -0.00000 0.00001 0.00000 1.85508 A18 1.92684 -0.00000 -0.00000 -0.00001 -0.00001 1.92683 A19 1.91226 0.00000 0.00001 0.00000 0.00002 1.91227 A20 1.89609 -0.00000 0.00000 -0.00001 -0.00000 1.89609 A21 1.91972 0.00000 -0.00000 0.00001 0.00001 1.91973 A22 1.92571 0.00000 -0.00002 0.00001 -0.00001 1.92570 A23 1.87001 0.00000 -0.00000 0.00001 0.00001 1.87002 A24 1.90830 0.00000 0.00000 -0.00001 -0.00001 1.90830 A25 1.91412 -0.00000 0.00002 -0.00002 -0.00001 1.91411 A26 1.92575 0.00000 0.00001 -0.00001 0.00000 1.92576 A27 1.94560 -0.00000 0.00001 -0.00001 0.00000 1.94561 A28 1.92898 0.00000 -0.00000 0.00000 0.00000 1.92898 A29 1.88419 -0.00000 -0.00000 -0.00000 -0.00000 1.88419 A30 1.91121 -0.00000 -0.00000 0.00000 -0.00000 1.91121 A31 1.90303 0.00000 -0.00000 0.00001 0.00000 1.90303 A32 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92270 -0.00000 0.00001 -0.00001 -0.00000 1.92270 A34 1.92787 0.00000 -0.00000 0.00001 0.00000 1.92787 A35 1.93059 -0.00000 -0.00000 -0.00000 -0.00001 1.93058 A36 1.89711 0.00000 -0.00000 0.00001 0.00000 1.89711 A37 1.89473 0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 -0.00000 0.00000 0.00000 1.88997 A39 1.98146 0.00000 0.00000 -0.00000 -0.00000 1.98146 A40 2.13989 0.00000 -0.00002 0.00001 -0.00001 2.13988 A41 2.16155 -0.00000 0.00002 -0.00001 0.00001 2.16156 A42 1.92830 0.00000 0.00001 0.00000 0.00001 1.92831 A43 2.10717 -0.00000 -0.00000 -0.00001 -0.00001 2.10716 A44 2.24741 0.00000 -0.00000 0.00001 0.00000 2.24741 A45 1.98960 -0.00000 -0.00001 -0.00000 -0.00001 1.98959 A46 2.08837 -0.00000 -0.00000 -0.00000 -0.00001 2.08837 A47 2.20510 0.00000 0.00001 0.00001 0.00002 2.20512 A48 2.11618 -0.00000 0.00001 -0.00000 0.00000 2.11618 A49 2.09318 0.00000 0.00000 0.00000 0.00001 2.09319 A50 2.07382 -0.00000 -0.00001 -0.00000 -0.00001 2.07381 A51 2.10920 0.00000 0.00000 0.00000 0.00001 2.10921 A52 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A53 2.07616 -0.00000 -0.00001 -0.00000 -0.00001 2.07615 A54 2.09136 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 -0.00000 -0.00000 -0.00000 2.10061 A56 2.09117 -0.00000 -0.00000 -0.00000 -0.00000 2.09117 A57 2.09447 0.00000 0.00000 -0.00000 0.00000 2.09447 A58 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A59 2.09154 -0.00000 -0.00001 -0.00000 -0.00001 2.09154 A60 2.09178 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 0.00000 -0.00000 2.09135 A62 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10005 A63 2.10860 0.00000 0.00000 -0.00000 0.00000 2.10861 A64 2.08164 0.00000 -0.00000 0.00001 0.00000 2.08164 A65 2.09292 -0.00000 0.00000 -0.00001 -0.00001 2.09291 A66 2.09903 0.00000 0.00000 0.00000 0.00001 2.09903 A67 2.14170 -0.00000 -0.00000 -0.00001 -0.00001 2.14170 A68 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08563 -0.00000 0.00001 -0.00001 0.00000 2.08563 A71 2.10230 0.00000 -0.00001 0.00001 0.00000 2.10230 A72 2.07135 0.00000 -0.00000 0.00000 -0.00000 2.07135 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-0.00001 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 -3.14085 0.00000 -0.00000 0.00001 0.00000 -3.14085 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00159 0.00000 -0.00000 0.00000 -0.00000 0.00159 D121 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13895 D122 -0.00034 0.00000 -0.00001 0.00001 -0.00000 -0.00034 D123 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D124 3.14034 0.00000 -0.00001 0.00000 -0.00000 3.14034 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001148 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-1.919729D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962405 7.976709 6.690088 2 9 0 -2.017273 10.804750 2.789898 3 9 0 2.371063 9.380371 -0.060151 4 8 0 1.086188 8.435334 4.457258 5 7 0 1.113938 11.201126 5.099596 6 7 0 2.097949 10.929658 5.983318 7 7 0 2.721180 12.602177 4.591063 8 7 0 -0.484238 7.381075 6.490633 9 7 0 3.759536 4.203145 11.983767 10 6 0 3.035206 11.794518 5.636809 11 6 0 1.504299 12.195597 4.278979 12 6 0 -0.112879 10.439028 5.104461 13 6 0 -0.055229 9.197312 4.171212 14 6 0 -1.348681 8.336772 4.372311 15 6 0 -1.355479 7.109286 3.451693 16 6 0 -1.468422 7.891430 5.803954 17 6 0 -2.181056 7.280930 8.049702 18 6 0 -0.860563 7.035223 7.770827 19 6 0 2.978713 4.687479 11.271192 20 6 0 0.126613 6.441799 8.683660 21 6 0 -0.106485 6.377326 10.065336 22 6 0 0.822525 5.801457 10.916289 23 6 0 2.016590 5.281405 10.396203 24 6 0 2.264945 5.349104 9.018649 25 6 0 1.326624 5.924344 8.175808 26 6 0 0.059218 9.650909 2.719811 27 6 0 1.176842 9.302283 1.959872 28 6 0 1.284540 9.731957 0.645661 29 6 0 0.311467 10.509846 0.036794 30 6 0 -0.808062 10.865423 0.782488 31 6 0 -0.913182 10.435029 2.095249 32 1 0 3.978222 11.847750 6.163952 33 1 0 0.877479 12.587355 3.490006 34 1 0 0.930562 8.013178 5.323451 35 1 0 -2.211966 8.965172 4.135379 36 1 0 -2.731127 7.073098 8.956142 37 1 0 -1.014498 6.797477 10.485732 38 1 0 0.635506 5.758731 11.983911 39 1 0 3.189479 4.948473 8.616772 40 1 0 1.514635 5.971069 7.109056 41 1 0 1.957173 8.698192 2.405422 42 1 0 0.430801 10.827305 -0.992952 43 1 0 -1.601486 11.471579 0.359183 44 1 0 -0.937989 11.093154 4.816833 45 1 0 -0.267761 10.114778 6.135118 46 1 0 -0.467941 6.498646 3.631840 47 1 0 -2.243784 6.499077 3.635015 48 1 0 -1.360143 7.415179 2.402666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909437 0.000000 3 F 8.716759 5.423018 0.000000 4 O 4.646178 4.245667 4.790719 0.000000 5 N 5.435357 3.911050 5.614135 2.839538 0.000000 6 N 5.901408 5.210431 6.244870 3.094216 1.350162 7 N 7.622598 5.378465 5.668898 4.478134 2.191980 8 N 2.556535 5.269458 7.420425 2.777105 4.368288 9 N 9.351326 12.707476 13.182848 9.039167 10.166746 10 C 7.187238 5.883205 6.222905 4.058834 2.081341 11 C 6.600296 4.068573 5.244504 3.787634 1.347133 12 C 4.086199 3.019549 5.827859 2.423102 1.444264 13 C 4.035626 2.888167 4.881069 1.401878 2.498824 14 C 2.847076 3.006986 5.879823 2.438343 3.846812 15 C 3.717773 3.812138 5.601607 2.954878 5.055370 16 C 1.739107 4.227672 7.165635 2.938614 4.256618 17 C 1.715565 6.333219 9.534105 4.991310 5.909995 18 C 2.544038 6.352713 8.790184 4.090218 5.328121 19 C 8.191607 11.589358 12.279731 8.003609 9.164801 20 C 3.984007 7.639897 9.493524 4.770476 6.039166 21 C 4.701766 8.728413 10.848134 6.091666 7.029726 22 C 6.076034 9.956688 11.648555 6.980395 7.941994 23 C 6.766855 10.229138 11.236659 6.788518 7.994493 24 C 6.296958 9.321953 9.934132 5.632102 7.136522 25 C 4.981499 8.000502 8.992552 4.493383 6.111689 26 C 5.262723 2.376568 3.625742 2.356059 3.029685 27 C 6.423820 3.626117 2.347925 2.645138 3.669800 28 C 7.592927 4.080515 1.342504 4.030986 4.693091 29 C 7.835901 3.617952 2.350968 4.944117 5.172407 30 C 6.919943 2.344263 3.608636 4.795566 4.737532 31 C 5.599571 1.355819 4.067471 3.684473 3.704352 32 H 7.964551 6.958309 6.885520 4.787615 3.123315 33 H 6.800242 3.470940 5.011902 4.268304 2.137364 34 H 4.126041 4.785551 5.738243 0.976076 3.201055 35 H 2.840204 2.287416 6.227280 3.355913 4.121995 36 H 2.450510 7.242747 10.613642 6.055372 6.833600 37 H 4.426267 8.734395 11.373171 6.590747 7.275495 38 H 6.774138 10.818014 12.695978 8.001114 8.788763 39 H 7.122359 9.765179 9.777552 5.820961 7.468204 40 H 4.923618 7.382003 7.984631 3.645299 5.617115 41 H 6.563623 4.514602 2.591471 2.244491 3.772837 42 H 8.869547 4.505944 2.593907 5.987976 6.142114 43 H 7.358436 2.554587 4.508895 5.765119 5.469753 44 H 4.161679 2.314411 6.137461 3.360147 2.074131 45 H 3.484312 3.837624 6.773781 2.732933 2.039988 46 H 4.214250 4.653152 5.476776 2.616751 5.173970 47 H 3.468903 4.393672 6.576695 3.938767 5.960585 48 H 4.611350 3.474328 4.883579 3.353595 5.265729 6 7 8 9 10 6 N 0.000000 7 N 2.263650 0.000000 8 N 4.417862 6.414279 0.000000 9 N 9.165819 11.237170 7.634355 0.000000 10 C 1.321553 1.358128 5.709114 9.921566 0.000000 11 C 2.204494 1.320418 5.659091 11.328245 2.085244 12 C 2.429170 3.602039 3.377937 10.060153 3.468600 13 C 3.304683 4.413369 2.976991 10.026472 4.294676 14 C 4.604092 5.899602 2.479497 10.055596 5.724809 15 C 5.738514 6.934636 3.173024 10.363653 6.782643 16 C 4.688497 6.419892 1.304073 8.895227 5.961937 17 C 5.991080 8.019337 2.306494 7.761460 7.307798 18 C 5.207169 7.343756 1.378452 6.864026 6.510141 19 C 8.228132 10.360159 6.488546 1.162767 9.069700 20 C 5.596329 7.837818 2.462671 5.394479 6.811374 21 C 6.499702 8.758546 3.732119 4.832552 7.669944 22 C 7.229063 9.479619 4.877423 3.510006 8.287680 23 C 7.168189 9.369621 5.090798 2.592463 8.130808 24 C 6.354817 8.509920 4.251797 3.512684 7.319392 25 C 5.518616 7.706402 2.870732 4.835508 6.620023 26 C 4.054887 4.392905 4.434703 11.366238 4.686197 27 C 4.436768 4.494157 5.194037 11.539063 4.815041 28 C 5.530525 5.086088 6.543617 12.854804 5.677195 29 C 6.223256 5.561109 7.216259 13.942518 6.358404 30 C 5.957992 5.475136 6.695406 13.810052 6.260860 31 C 4.942535 4.912658 5.369360 12.587829 5.475457 32 H 2.100226 2.150185 6.322299 9.610310 1.081662 33 H 3.233282 2.147506 6.161444 12.277834 3.145336 34 H 3.209996 4.980123 1.939981 8.177974 4.338923 35 H 5.084236 6.145843 3.322895 10.951389 6.147545 36 H 6.857894 8.907990 3.349939 7.715688 8.158454 37 H 6.858132 9.077277 4.072171 5.636139 8.054972 38 H 8.055082 10.287711 5.836260 3.489902 9.081574 39 H 6.625790 8.660532 4.892261 3.495301 7.468086 40 H 5.118120 7.194973 2.523105 5.650482 6.196145 41 H 4.219076 4.538924 4.938040 10.733063 4.603396 42 H 7.173438 6.291044 8.289623 14.945073 7.188335 43 H 6.753547 6.154064 7.454874 14.720789 7.032535 44 H 3.256430 3.964548 4.097197 10.995631 4.117105 45 H 2.506723 4.183902 2.765210 9.239763 3.738908 46 H 5.634457 6.952962 2.991929 9.638234 6.658693 47 H 6.632890 7.925448 3.468210 10.536262 7.740582 48 H 6.093524 6.953505 4.180891 11.328096 6.996955 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381339 1.554393 0.000000 14 C 4.799868 2.546121 1.566522 0.000000 15 C 5.893496 3.919551 2.562852 1.534375 0.000000 16 C 5.448713 2.969351 2.523547 1.504084 2.481459 17 C 7.207922 4.788045 4.820201 3.915463 4.674689 18 C 6.664460 4.387986 4.275560 3.671811 4.348027 19 C 10.365171 8.981471 8.941650 8.924025 9.262555 20 C 7.376003 5.370835 5.290378 4.935094 5.478651 21 C 8.362346 6.411532 6.534190 6.147602 6.770230 22 C 9.241414 7.493957 7.602522 7.346129 7.885069 23 C 9.246022 7.690139 7.640501 7.546362 7.933360 24 C 8.361669 6.847060 6.609807 6.600978 6.869985 25 C 7.385489 5.646920 5.353374 5.238669 5.560127 26 C 3.315826 2.517401 1.524931 2.537695 2.999478 27 C 3.722466 3.583855 2.533583 3.623582 3.667072 28 C 4.395317 4.725847 3.809244 4.771616 4.660678 29 C 4.718128 5.085896 4.353232 5.125920 5.099417 30 C 4.397934 4.398244 3.851339 4.424159 4.640355 31 C 3.703038 3.113817 2.564693 3.126876 3.618858 32 H 3.129603 4.454674 5.221548 6.626677 7.632677 33 H 1.081137 2.864015 3.581394 4.878700 5.915811 34 H 4.348876 2.649807 1.923957 2.490849 3.089738 35 H 4.926144 2.741813 2.169491 1.093748 2.155298 36 H 8.127403 5.746316 5.879478 4.951720 5.673858 37 H 8.602780 6.559869 6.822944 6.313083 7.049198 38 H 10.077401 8.354166 8.563832 8.277665 8.864917 39 H 8.612612 7.306715 6.952968 7.077494 7.211366 40 H 6.837704 5.160413 4.637245 4.613556 4.786375 41 H 3.993388 3.821052 2.723398 3.863670 3.820075 42 H 5.551385 6.133906 5.437068 6.177003 6.063773 43 H 5.053207 5.079349 4.700508 5.098640 5.352919 44 H 2.733027 1.091521 2.188678 2.822040 4.231916 45 H 3.303825 1.091504 2.178036 2.727120 4.173354 46 H 6.063312 4.221527 2.782813 2.168572 1.092272 47 H 6.849318 4.714154 3.515360 2.173002 1.093182 48 H 5.880303 4.242526 2.829585 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433914 0.000000 18 C 2.229612 1.371803 0.000000 19 C 7.741640 6.612655 5.701272 0.000000 20 C 3.596981 2.536017 1.469672 4.231717 0.000000 21 C 4.723003 3.030367 2.503245 3.718618 1.402682 22 C 5.979330 4.407682 3.774772 2.452764 2.424657 23 C 6.328213 5.208109 4.271591 1.429698 2.802022 24 C 5.543979 4.943453 3.764154 2.453806 2.424595 25 C 4.160216 3.762983 2.486332 3.720300 1.402034 26 C 3.865410 6.248469 5.761994 10.309472 6.772772 27 C 4.874925 7.242056 6.561842 10.547219 7.382051 28 C 6.129790 8.534501 7.914659 11.883555 8.762155 29 C 6.579076 8.991399 8.559317 12.931583 9.557796 30 C 5.873316 8.218644 7.969320 12.748316 9.103329 31 C 4.531300 6.856482 6.616164 11.505611 7.773945 32 H 6.741513 7.896113 7.011156 8.851689 7.099868 33 H 5.736665 7.635680 7.223045 11.285835 8.081195 34 H 2.449659 4.201285 3.186561 7.115534 3.795599 35 H 2.118944 4.261402 4.332144 9.806204 5.702914 36 H 3.492904 1.080466 2.214817 6.607035 2.939297 37 H 4.829267 2.743871 2.729639 4.584187 2.162430 38 H 6.867808 5.072289 4.649488 2.673233 3.408403 39 H 6.186193 5.882565 4.633896 2.675534 3.408173 40 H 3.780172 4.032206 2.685504 4.595052 2.151179 41 H 4.892401 7.140830 6.284319 9.784234 6.917986 42 H 7.643583 10.058239 9.635940 13.949858 10.628360 43 H 6.517723 8.777330 8.669641 13.640901 9.878357 44 H 3.392168 5.150699 5.019848 9.901109 6.141729 45 H 2.548437 3.918803 3.537034 8.147050 4.487914 46 H 2.767469 4.802524 4.192049 8.574348 5.087004 47 H 2.691493 4.483825 4.393824 9.426959 5.577713 48 H 3.436175 5.707971 5.404729 10.242889 6.527542 21 22 23 24 25 21 C 0.000000 22 C 1.385210 0.000000 23 C 2.412045 1.402403 0.000000 24 C 2.788632 2.426157 1.401398 0.000000 25 C 2.414396 2.789168 2.412380 1.386264 0.000000 26 C 8.043665 9.087529 9.047147 7.940159 6.727667 27 C 8.712109 9.622823 9.383193 8.163205 7.076070 28 C 10.095482 11.006729 10.743201 9.501448 8.438175 29 C 10.854679 11.865644 11.728656 10.541492 9.396857 30 C 10.334723 11.445370 11.470982 10.378222 9.145071 31 C 8.979866 10.114021 10.200452 9.159726 7.895328 32 H 7.863279 8.312688 8.054616 7.301850 6.794504 33 H 9.097670 10.059876 10.117808 9.213210 8.158075 34 H 5.122202 6.015249 5.863007 4.746826 3.557532 35 H 6.803998 8.074526 8.405280 7.547516 6.171978 36 H 2.933114 4.252963 5.274917 5.285527 4.288811 37 H 1.085241 2.133563 3.390278 3.873611 3.402787 38 H 2.148055 1.084720 2.157789 3.408173 3.873851 39 H 3.873414 3.408494 2.157055 1.084793 2.148722 40 H 3.395978 3.873346 3.396017 2.143910 1.084201 41 H 8.265554 9.061642 8.690831 7.419291 6.433442 42 H 11.932172 12.932232 12.766542 11.558846 10.435885 43 H 11.063266 12.226145 12.334930 11.288062 10.022239 44 H 7.104731 8.264673 8.581103 7.804367 6.567174 45 H 5.425972 6.530931 6.836417 6.118905 4.926075 46 H 6.444783 7.430651 7.308294 6.148806 4.919139 47 H 6.777308 7.931323 8.083760 7.115798 5.804906 48 H 7.833601 8.935878 8.935992 7.821839 6.539914 26 27 28 29 30 26 C 0.000000 27 C 1.395755 0.000000 28 C 2.410410 1.386856 0.000000 29 C 2.828423 2.430085 1.386615 0.000000 30 C 2.445493 2.787380 2.383789 1.391344 0.000000 31 C 1.396597 2.381102 2.724995 2.396372 1.385508 32 H 5.660991 5.656980 6.494924 7.264788 7.268675 33 H 3.144117 3.636294 4.050839 4.069532 3.624466 34 H 3.196928 3.610555 4.996120 5.879232 5.637239 35 H 2.762670 4.041101 4.999165 5.054911 4.101680 36 H 7.302257 8.318009 9.605165 10.031120 9.213497 37 H 8.342930 9.152394 10.522535 11.167818 10.523486 38 H 10.065024 10.645711 12.031778 12.861248 12.394921 39 H 8.166125 8.204918 9.489421 10.622045 10.600313 40 H 5.909732 6.142083 7.481490 8.489110 8.329171 41 H 2.146798 1.082754 2.148921 3.406000 3.870055 42 H 3.912364 3.406089 2.147955 1.084158 2.165276 43 H 3.412527 3.871325 3.381937 2.165237 1.084497 44 H 2.733495 3.980196 4.918452 4.974954 4.042856 45 H 3.462141 4.492183 5.717546 6.138497 5.431947 46 H 3.323620 3.655293 4.737378 5.442569 5.225249 47 H 4.009422 4.729139 5.642413 5.963453 5.409546 48 H 2.667143 3.192730 3.930506 4.238937 3.851487 31 32 33 34 35 31 C 0.000000 32 H 6.517358 0.000000 33 H 3.127990 4.160722 0.000000 34 H 4.436895 4.969771 4.928229 0.000000 35 H 2.830097 7.123398 4.804309 3.491889 0.000000 36 H 7.853620 8.695343 8.561992 5.242915 5.204731 37 H 9.145613 8.313260 9.275907 5.648923 6.816144 38 H 11.047707 9.062109 10.901150 7.037849 8.943647 39 H 9.458561 7.364677 9.485863 5.033993 8.086555 40 H 7.138592 6.441884 7.568272 2.774840 5.629828 41 H 3.369235 5.303858 4.179432 3.168291 4.521698 42 H 3.390747 8.052750 4.836757 6.932966 6.062305 43 H 2.135913 8.060397 4.146357 6.558640 4.573229 44 H 2.800136 5.152987 2.699821 3.637911 2.572101 45 H 4.103617 4.586109 3.797609 2.551765 3.016701 46 H 4.249054 7.402220 6.237199 2.666676 3.062503 47 H 4.430925 8.585872 6.843278 3.901255 2.516546 48 H 3.068187 7.892598 5.739396 3.759776 2.475959 36 37 38 39 40 36 H 0.000000 37 H 2.315692 0.000000 38 H 4.714781 2.458871 0.000000 39 H 6.299427 4.958352 4.303130 0.000000 40 H 4.759484 4.299001 4.958041 2.474675 0.000000 41 H 8.217847 8.816743 10.106171 7.359337 5.455017 42 H 11.093978 12.251065 13.933102 11.598180 9.507905 43 H 9.722676 11.168652 13.144393 11.562527 9.248059 44 H 6.042356 7.113023 9.071877 8.320615 6.124165 45 H 4.824745 5.521770 7.348429 6.693417 4.614739 46 H 5.813793 6.882140 8.457077 6.374112 4.037322 47 H 5.374141 6.966528 8.862420 7.532770 5.145237 48 H 6.704078 8.113999 9.926061 8.086954 5.700869 41 42 43 44 45 41 H 0.000000 42 H 4.290907 0.000000 43 H 4.954071 2.524589 0.000000 44 H 4.464606 5.974770 4.522619 0.000000 45 H 4.568116 7.197575 6.081214 1.773217 0.000000 46 H 3.496180 6.397947 6.060138 4.768087 4.402599 47 H 4.898576 6.877867 5.989107 4.920096 4.819593 48 H 3.556784 5.136177 4.548455 4.419719 4.734166 46 47 48 46 H 0.000000 47 H 1.775846 0.000000 48 H 1.773958 1.771652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301505 0.0722023 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2684781857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000161 -0.000050 0.000074 Rot= 1.000000 0.000002 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3136 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 5 cycles NFock= 5 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 0.000003690 -0.000000506 -0.000000146 2 9 -0.000001207 0.000000175 0.000000247 3 9 -0.000002916 0.000002426 0.000002491 4 8 -0.000000080 0.000005066 -0.000005750 5 7 0.000000417 -0.000007619 0.000003508 6 7 -0.000006633 0.000006062 0.000003041 7 7 -0.000005522 0.000004179 0.000006606 8 7 0.000003252 -0.000000491 0.000001265 9 7 -0.000000042 0.000000417 0.000000117 10 6 0.000005221 -0.000004636 -0.000005736 11 6 0.000003394 0.000002758 -0.000003231 12 6 0.000002318 0.000007026 0.000000692 13 6 0.000003757 -0.000007983 0.000001387 14 6 0.000001494 -0.000001437 -0.000001538 15 6 -0.000001995 -0.000000612 -0.000000266 16 6 -0.000009939 0.000000283 -0.000000295 17 6 0.000000122 -0.000001859 -0.000001289 18 6 0.000000439 -0.000000456 0.000000584 19 6 -0.000001632 -0.000001692 -0.000000929 20 6 0.000000455 -0.000000051 -0.000002987 21 6 -0.000000122 -0.000001845 0.000001603 22 6 -0.000003289 0.000000978 -0.000000556 23 6 0.000002706 -0.000001085 -0.000000095 24 6 -0.000000777 0.000000151 -0.000000507 25 6 -0.000000319 0.000000506 -0.000000358 26 6 0.000000882 0.000001738 -0.000001533 27 6 -0.000000568 0.000000785 0.000001472 28 6 0.000005715 0.000000011 -0.000004934 29 6 0.000000118 0.000000378 0.000002211 30 6 -0.000001023 0.000001047 0.000001941 31 6 0.000000950 0.000000680 -0.000003333 32 1 -0.000000963 0.000000429 0.000001318 33 1 -0.000000524 -0.000000690 0.000000744 34 1 -0.000000583 -0.000002188 0.000005351 35 1 0.000000756 0.000000803 0.000000218 36 1 -0.000001507 -0.000000791 -0.000001132 37 1 -0.000000376 -0.000001234 -0.000000237 38 1 -0.000000649 -0.000001025 -0.000000075 39 1 0.000000502 0.000000064 -0.000000391 40 1 0.000001067 -0.000000722 0.000000245 41 1 -0.000000093 0.000000526 0.000001593 42 1 0.000001217 0.000000972 0.000000038 43 1 0.000000504 0.000000417 -0.000000154 44 1 -0.000000929 -0.000001176 0.000001210 45 1 -0.000000982 -0.000000541 -0.000000259 46 1 0.000001464 0.000000643 -0.000000209 47 1 0.000001595 -0.000000112 -0.000001224 48 1 0.000000635 0.000000229 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009939 RMS 0.000002530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005842 RMS 0.000001083 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= -1.48D-09 DEPred=-1.92D-09 R= 7.68D-01 Trust test= 7.68D-01 RLast= 6.84D-04 DXMaxT set to 5.56D-02 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00298 0.00315 0.00374 0.00769 Eigenvalues --- 0.00952 0.01112 0.01335 0.01601 0.01643 Eigenvalues --- 0.01791 0.01867 0.02030 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02173 0.02173 0.02174 Eigenvalues --- 0.02182 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02248 0.02259 0.02261 0.02319 Eigenvalues --- 0.02364 0.02479 0.02506 0.03073 0.04461 Eigenvalues --- 0.04537 0.04755 0.05154 0.05442 0.05560 Eigenvalues --- 0.05595 0.05637 0.05992 0.06372 0.06506 Eigenvalues --- 0.07094 0.08284 0.08358 0.09693 0.12708 Eigenvalues --- 0.15205 0.15748 0.15907 0.15959 0.15985 Eigenvalues --- 0.15999 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16015 0.16027 0.16267 0.16626 0.18327 Eigenvalues --- 0.19020 0.19667 0.20545 0.22029 0.22298 Eigenvalues --- 0.22412 0.22866 0.23152 0.23550 0.23619 Eigenvalues --- 0.23918 0.24275 0.24643 0.24935 0.24975 Eigenvalues --- 0.25008 0.25051 0.25206 0.25840 0.25901 Eigenvalues --- 0.27391 0.28237 0.29085 0.29972 0.30378 Eigenvalues --- 0.31612 0.32828 0.33593 0.34451 0.34535 Eigenvalues --- 0.34556 0.34659 0.34801 0.34930 0.35324 Eigenvalues --- 0.35414 0.35450 0.35470 0.35489 0.35515 Eigenvalues --- 0.35666 0.35813 0.35897 0.35971 0.36171 Eigenvalues --- 0.38502 0.39315 0.41046 0.41599 0.42355 Eigenvalues --- 0.42943 0.43832 0.45383 0.46088 0.46552 Eigenvalues --- 0.46772 0.46809 0.46902 0.47530 0.47729 Eigenvalues --- 0.47921 0.48034 0.50169 0.51236 0.52536 Eigenvalues --- 0.52817 0.53825 0.54380 0.57171 0.60016 Eigenvalues --- 0.63209 0.64684 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.18270045D-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: 1.41013 -0.41013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013140 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28644 -0.00000 0.00000 -0.00001 -0.00000 3.28643 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 -0.00000 0.00000 0.00000 2.56213 R4 2.53696 -0.00000 0.00000 -0.00000 -0.00000 2.53696 R5 2.64917 -0.00000 0.00001 -0.00000 0.00000 2.64917 R6 1.84452 0.00001 0.00001 0.00001 0.00001 1.84453 R7 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54571 0.00000 -0.00000 0.00000 0.00000 2.54571 R9 2.72926 -0.00000 -0.00000 -0.00000 -0.00001 2.72926 R10 2.49737 0.00000 -0.00000 0.00000 0.00000 2.49737 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R13 2.46434 0.00000 -0.00000 0.00000 -0.00000 2.46434 R14 2.60490 -0.00000 0.00000 -0.00000 0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 0.00000 2.04305 R18 2.93738 0.00000 -0.00000 0.00001 0.00000 2.93738 R19 2.06267 -0.00000 0.00000 -0.00000 0.00000 2.06268 R20 2.06264 -0.00000 0.00000 -0.00000 0.00000 2.06264 R21 2.96030 0.00000 -0.00000 0.00000 0.00000 2.96030 R22 2.88170 0.00000 -0.00000 0.00000 0.00000 2.88170 R23 2.89955 0.00000 -0.00000 0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06409 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06582 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000856 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-1.139055D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962459 7.976655 6.690087 2 9 0 -2.017262 10.804763 2.789921 3 9 0 2.371056 9.380346 -0.060138 4 8 0 1.086153 8.435270 4.457259 5 7 0 1.113987 11.201066 5.099589 6 7 0 2.097982 10.929599 5.983327 7 7 0 2.721270 12.602057 4.591022 8 7 0 -0.484273 7.381107 6.490642 9 7 0 3.759616 4.203312 11.983768 10 6 0 3.035286 11.794385 5.636762 11 6 0 1.504382 12.195498 4.278941 12 6 0 -0.112851 10.439008 5.104467 13 6 0 -0.055242 9.197285 4.171221 14 6 0 -1.348728 8.336795 4.372322 15 6 0 -1.355590 7.109327 3.451682 16 6 0 -1.468470 7.891432 5.803960 17 6 0 -2.181101 7.280867 8.049688 18 6 0 -0.860595 7.035213 7.770827 19 6 0 2.978767 4.687597 11.271190 20 6 0 0.126601 6.441818 8.683656 21 6 0 -0.106582 6.377151 10.065309 22 6 0 0.822448 5.801317 10.916262 23 6 0 2.016623 5.281490 10.396201 24 6 0 2.265061 5.349381 9.018672 25 6 0 1.326718 5.924585 8.175831 26 6 0 0.059211 9.650891 2.719822 27 6 0 1.176830 9.302252 1.959883 28 6 0 1.284541 9.731944 0.645678 29 6 0 0.311486 10.509863 0.036822 30 6 0 -0.808040 10.865452 0.782516 31 6 0 -0.913173 10.435040 2.095270 32 1 0 3.978304 11.847599 6.163903 33 1 0 0.877572 12.587255 3.489959 34 1 0 0.930527 8.013133 5.323468 35 1 0 -2.211989 8.965240 4.135417 36 1 0 -2.731179 7.073010 8.956118 37 1 0 -1.014685 6.797118 10.485696 38 1 0 0.635358 5.758440 11.983866 39 1 0 3.189680 4.948926 8.616813 40 1 0 1.514803 5.971450 7.109098 41 1 0 1.957144 8.698140 2.405432 42 1 0 0.430832 10.827334 -0.992920 43 1 0 -1.601450 11.471629 0.359216 44 1 0 -0.937945 11.093154 4.816836 45 1 0 -0.267745 10.114773 6.135127 46 1 0 -0.468051 6.498674 3.631780 47 1 0 -2.243896 6.499127 3.635025 48 1 0 -1.360290 7.415244 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909469 0.000000 3 F 8.716781 5.423019 0.000000 4 O 4.646193 4.245668 4.790722 0.000000 5 N 5.435433 3.911054 5.614092 2.839541 0.000000 6 N 5.901479 5.210437 6.244856 3.094246 1.350160 7 N 7.622677 5.378468 5.668806 4.478126 2.191980 8 N 2.556533 5.269422 7.420417 2.777075 4.368244 9 N 9.351336 12.707411 13.182772 9.039094 10.166605 10 C 7.187316 5.883204 6.222817 4.058818 2.081339 11 C 6.600374 4.068574 5.244408 3.787615 1.347133 12 C 4.086275 3.019549 5.827839 2.423109 1.444260 13 C 4.035658 2.888165 4.881069 1.401880 2.498821 14 C 2.847079 3.006958 5.879839 2.438352 3.846809 15 C 3.717735 3.812084 5.601634 2.954897 5.055368 16 C 1.739105 4.227660 7.165646 2.938616 4.256631 17 C 1.715563 6.333233 9.534109 4.991307 5.910047 18 C 2.544041 6.352700 8.790178 4.090198 5.328115 19 C 8.191616 11.589303 12.279666 8.003543 9.164679 20 C 3.984010 7.639866 9.493496 4.770433 6.039115 21 C 4.701763 8.728443 10.848159 6.091691 7.029817 22 C 6.076033 9.956698 11.648562 6.980399 7.942038 23 C 6.766865 10.229089 11.236605 6.788457 7.994388 24 C 6.296971 9.321846 9.934018 5.631965 7.136274 25 C 4.981513 8.000397 8.992447 4.493238 6.111446 26 C 5.262752 2.376567 3.625741 2.356063 3.029668 27 C 6.423843 3.626117 2.347927 2.645140 3.669768 28 C 7.592953 4.080518 1.342502 4.030989 4.693052 29 C 7.835930 3.617953 2.350966 4.944118 5.172367 30 C 6.919976 2.344264 3.608636 4.795569 4.737504 31 C 5.599605 1.355820 4.067471 3.684478 3.704337 32 H 7.964627 6.958309 6.885439 4.787605 3.123312 33 H 6.800316 3.470935 5.011782 4.268273 2.137363 34 H 4.126053 4.785553 5.738259 0.976083 3.201046 35 H 2.840219 2.287383 6.227303 3.355919 4.121973 36 H 2.450502 7.242765 10.613646 6.055371 6.833664 37 H 4.426260 8.734491 11.373255 6.590836 7.275723 38 H 6.774132 10.818058 12.696018 8.001153 8.788887 39 H 7.122375 9.765026 9.777377 5.820765 7.467839 40 H 4.923646 7.381848 7.984466 3.645052 5.616731 41 H 6.563635 4.514598 2.591480 2.244486 3.772802 42 H 8.869577 4.505947 2.593901 5.987976 6.142071 43 H 7.358472 2.554591 4.508894 5.765123 5.469729 44 H 4.161766 2.314406 6.137432 3.360151 2.074131 45 H 3.484396 3.837616 6.773770 2.732949 2.039989 46 H 4.214231 4.653084 5.476753 2.616748 5.173954 47 H 3.468836 4.393639 6.576734 3.938774 5.960584 48 H 4.611306 3.474251 4.883641 3.353641 5.265730 6 7 8 9 10 6 N 0.000000 7 N 2.263652 0.000000 8 N 4.417828 6.414233 0.000000 9 N 9.165656 11.236982 7.634358 0.000000 10 C 1.321553 1.358128 5.709066 9.921368 0.000000 11 C 2.204495 1.320417 5.659040 11.328085 2.085243 12 C 2.429168 3.602034 3.377898 10.060055 3.468595 13 C 3.304696 4.413358 2.976959 10.026405 4.294660 14 C 4.604105 5.899592 2.479496 10.055594 5.724799 15 C 5.738542 6.934621 3.173064 10.363723 6.782635 16 C 4.688519 6.419901 1.304073 8.895231 5.961948 17 C 5.991130 8.019394 2.306490 7.761472 7.307856 18 C 5.207165 7.343750 1.378453 6.864029 6.510133 19 C 8.227992 10.360001 6.488550 1.162767 9.069532 20 C 5.596275 7.837761 2.462670 5.394483 6.811313 21 C 6.499805 8.758654 3.732134 4.832551 7.670058 22 C 7.229115 9.479675 4.877435 3.510007 8.287740 23 C 7.168069 9.369489 5.090802 2.592463 8.130667 24 C 6.354531 8.509613 4.251786 3.512686 7.319060 25 C 5.518340 7.706118 2.870715 4.835511 6.619715 26 C 4.054892 4.392873 4.434680 11.366170 4.686164 27 C 4.436765 4.494096 5.194020 11.538989 4.814979 28 C 5.530512 5.086008 6.543604 12.854729 5.677120 29 C 6.223236 5.561032 7.216241 13.942443 6.358334 30 C 5.957979 5.475084 6.695386 13.809983 6.260812 31 C 4.942533 4.912629 5.369335 12.587764 5.475429 32 H 2.100225 2.150184 6.322255 9.610088 1.081662 33 H 3.233282 2.147507 6.161388 12.277682 3.145336 34 H 3.210006 4.980107 1.939951 8.177902 4.338898 35 H 5.084223 6.145816 3.322885 10.951376 6.147519 36 H 6.857955 8.908065 3.349937 7.715715 8.158531 37 H 6.858383 9.077547 4.072202 5.636134 8.055253 38 H 8.055222 10.287869 5.836277 3.489902 9.081741 39 H 6.625367 8.660069 4.892242 3.495305 7.467586 40 H 5.117685 7.194527 2.523079 5.650479 6.195661 41 H 4.219073 4.538861 4.938019 10.732982 4.603326 42 H 7.173414 6.290958 8.289608 14.944996 7.188257 43 H 6.753534 6.154020 7.454853 14.720723 7.032495 44 H 3.256425 3.964547 4.097162 10.995542 4.117107 45 H 2.506720 4.183904 2.765177 9.239676 3.738914 46 H 5.634482 6.952927 2.991997 9.638338 6.658669 47 H 6.632911 7.925437 3.468243 10.536339 7.740573 48 H 6.093562 6.953494 4.180928 11.328176 6.996954 11 12 13 14 15 11 C 0.000000 12 C 2.526301 0.000000 13 C 3.381319 1.554395 0.000000 14 C 4.799850 2.546121 1.566522 0.000000 15 C 5.893466 3.919551 2.562852 1.534374 0.000000 16 C 5.448718 2.969367 2.523549 1.504086 2.481460 17 C 7.207977 4.788094 4.820211 3.915462 4.674671 18 C 6.664452 4.387985 4.275547 3.671814 4.348048 19 C 10.365035 8.981387 8.941591 8.924025 9.262620 20 C 7.375950 5.370798 5.290343 4.935092 5.478687 21 C 8.362442 6.411606 6.534222 6.147620 6.770241 22 C 9.241462 7.493993 7.602533 7.346142 7.885093 23 C 9.245906 7.690066 7.640448 7.546363 7.933420 24 C 8.361400 6.846881 6.609686 6.600960 6.870073 25 C 7.385233 5.646738 5.353249 5.238649 5.560213 26 C 3.315780 2.517393 1.524933 2.537696 2.999472 27 C 3.722390 3.583839 2.533582 3.623592 3.667089 28 C 4.395228 4.725827 3.809244 4.771628 4.660695 29 C 4.718044 5.085873 4.353230 5.125924 5.099417 30 C 4.397875 4.398227 3.851338 4.424157 4.640338 31 C 3.703000 3.113808 2.564695 3.126869 3.618833 32 H 3.129601 4.454670 5.221536 6.626672 7.632679 33 H 1.081137 2.864007 3.581363 4.878667 5.915757 34 H 4.348854 2.649806 1.923962 2.490871 3.089786 35 H 4.926112 2.741793 2.169489 1.093749 2.155302 36 H 8.127475 5.746373 5.879491 4.951717 5.673833 37 H 8.603024 6.560053 6.823043 6.313123 7.049187 38 H 10.077539 8.354260 8.563877 8.277687 8.864927 39 H 8.612211 7.306455 6.952794 7.077464 7.211476 40 H 6.837301 5.160124 4.637043 4.613524 4.786503 41 H 3.993312 3.821032 2.723390 3.863679 3.820101 42 H 5.551296 6.133882 5.437066 6.177009 6.063775 43 H 5.053160 5.079334 4.700509 5.098635 5.352894 44 H 2.733030 1.091521 2.188676 2.822030 4.231897 45 H 3.303828 1.091504 2.178042 2.727125 4.173367 46 H 6.063260 4.221517 2.782788 2.168567 1.092272 47 H 6.849297 4.714157 3.515361 2.173006 1.093182 48 H 5.880272 4.242524 2.829597 2.174616 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433911 0.000000 18 C 2.229615 1.371804 0.000000 19 C 7.741645 6.612666 5.701276 0.000000 20 C 3.596982 2.536022 1.469671 4.231722 0.000000 21 C 4.723016 3.030356 2.503244 3.718618 1.402683 22 C 5.979340 4.407678 3.774771 2.452765 2.424659 23 C 6.328218 5.208120 4.271595 1.429697 2.802027 24 C 5.543974 4.943473 3.764156 2.453807 2.424595 25 C 4.160208 3.763005 2.486335 3.720303 1.402033 26 C 3.865413 6.248479 5.761984 10.309413 6.772741 27 C 4.874932 7.242060 6.561831 10.547154 7.382018 28 C 6.129799 8.534508 7.914652 11.883490 8.762126 29 C 6.579081 8.991408 8.559310 12.931519 9.557767 30 C 5.873318 8.218658 7.969314 12.748258 9.103302 31 C 4.531300 6.856496 6.616157 11.505556 7.773917 32 H 6.741525 7.896170 7.011148 8.851502 7.099806 33 H 5.736661 7.635729 7.223034 11.285707 8.081142 34 H 2.449667 4.201275 3.186535 7.115467 3.795549 35 H 2.118944 4.261406 4.332144 9.806193 5.702907 36 H 3.492899 1.080466 2.214821 6.607059 2.939311 37 H 4.829295 2.743843 2.729642 4.584183 2.162433 38 H 6.867822 5.072276 4.649487 2.673233 3.408404 39 H 6.186181 5.882590 4.633898 2.675537 3.408173 40 H 3.780162 4.032243 2.685515 4.595049 2.151182 41 H 4.892402 7.140823 6.284300 9.784162 6.917946 42 H 7.643589 10.058249 9.635933 13.949793 10.628332 43 H 6.517725 8.777348 8.669638 13.640845 9.878333 44 H 3.392182 5.150758 5.019853 9.901034 6.141701 45 H 2.548462 3.918865 3.537043 8.146976 4.487885 46 H 2.767486 4.802528 4.192096 8.574446 5.087071 47 H 2.691483 4.483783 4.393833 9.427028 5.577743 48 H 3.436174 5.707950 5.404749 10.242962 6.527580 21 22 23 24 25 21 C 0.000000 22 C 1.385209 0.000000 23 C 2.412045 1.402404 0.000000 24 C 2.788629 2.426154 1.401398 0.000000 25 C 2.414393 2.789166 2.412382 1.386264 0.000000 26 C 8.043696 9.087540 9.047095 7.940043 6.727553 27 C 8.712135 9.622830 9.383136 8.163084 7.075953 28 C 10.095510 11.006737 10.743146 9.501332 8.438066 29 C 10.854706 11.865652 11.728602 10.541378 9.396751 30 C 10.334754 11.445381 11.470932 10.378114 9.144969 31 C 8.979899 10.114034 10.200404 9.159618 7.895222 32 H 7.863401 8.312754 8.054461 7.301490 6.794178 33 H 9.097757 10.059919 10.117699 9.212959 8.157836 34 H 5.122215 6.015243 5.862943 4.746692 3.557383 35 H 6.804011 8.074532 8.405272 7.547489 6.171950 36 H 2.933093 4.252956 5.274942 5.285567 4.288853 37 H 1.085241 2.133557 3.390275 3.873607 3.402787 38 H 2.148055 1.084721 2.157789 3.408171 3.873850 39 H 3.873411 3.408493 2.157055 1.084793 2.148721 40 H 3.395978 3.873344 3.396015 2.143905 1.084200 41 H 8.265571 9.061641 8.690766 7.419160 6.433315 42 H 11.932199 12.932240 12.766487 11.558734 10.435782 43 H 11.063299 12.226158 12.334883 11.287958 10.022142 44 H 7.104810 8.264716 8.581039 7.804204 6.567012 45 H 5.426060 6.530978 6.836352 6.118733 4.925897 46 H 6.444821 7.430704 7.308388 6.148933 4.919265 47 H 6.777282 7.931319 8.083821 7.115916 5.805024 48 H 7.833619 8.935911 8.936058 7.821928 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410410 1.386857 0.000000 29 C 2.828420 2.430084 1.386615 0.000000 30 C 2.445493 2.787381 2.383791 1.391345 0.000000 31 C 1.396598 2.381103 2.724997 2.396371 1.385507 32 H 5.660964 5.656927 6.494856 7.264724 7.268632 33 H 3.144052 3.636198 4.050724 4.069419 3.624381 34 H 3.196939 3.610568 4.996135 5.879243 5.637249 35 H 2.762675 4.041116 4.999184 5.054925 4.101685 36 H 7.302269 8.318015 9.605174 10.031132 9.213514 37 H 8.343025 9.152482 10.522623 11.167908 10.523580 38 H 10.065070 10.645752 12.031819 12.861289 12.394967 39 H 8.165954 8.204738 9.489247 10.621876 10.600153 40 H 5.909550 6.141896 7.481319 8.488949 8.329015 41 H 2.146794 1.082754 2.148926 3.406001 3.870057 42 H 3.912361 3.406087 2.147953 1.084159 2.165278 43 H 3.412527 3.871327 3.381939 2.165238 1.084497 44 H 2.733479 3.980174 4.918424 4.974921 4.042828 45 H 3.462137 4.492176 5.717535 6.138479 5.431931 46 H 3.323574 3.655260 4.737343 5.442521 5.225194 47 H 4.009428 4.729163 5.642444 5.963475 5.409555 48 H 2.667150 3.192778 3.930550 4.238950 3.851465 31 32 33 34 35 31 C 0.000000 32 H 6.517335 0.000000 33 H 3.127932 4.160722 0.000000 34 H 4.436905 4.969749 4.928200 0.000000 35 H 2.830094 7.123375 4.804268 3.491901 0.000000 36 H 7.853638 8.695420 8.562060 5.242906 5.204733 37 H 9.145711 8.313555 9.276134 5.648994 6.816181 38 H 11.047754 9.062291 10.901277 7.037873 8.943662 39 H 9.458402 7.364128 9.485491 5.033811 8.086514 40 H 7.138430 6.441379 7.567900 2.774585 5.629790 41 H 3.369235 5.303799 4.179341 3.168298 4.521710 42 H 3.390746 8.052677 4.836641 6.932978 6.062321 43 H 2.135913 8.060360 4.146290 6.558651 4.573230 44 H 2.800116 5.152987 2.699822 3.637910 2.572069 45 H 4.103608 4.586114 3.797609 2.551771 3.016679 46 H 4.248997 7.402210 6.237118 2.666723 3.062502 47 H 4.430923 8.585869 6.843238 3.901283 2.516570 48 H 3.068154 7.892610 5.739333 3.759844 2.475948 36 37 38 39 40 36 H 0.000000 37 H 2.315616 0.000000 38 H 4.714756 2.458863 0.000000 39 H 6.299479 4.958348 4.303129 0.000000 40 H 4.759546 4.299005 4.958039 2.474666 0.000000 41 H 8.217841 8.816820 10.106203 7.359143 5.454812 42 H 11.093990 12.251154 13.933143 11.598012 9.507749 43 H 9.722698 11.168748 13.144441 11.562373 9.247914 44 H 6.042426 7.113213 9.071978 8.320375 6.123911 45 H 4.824813 5.521975 7.348536 6.693170 4.614458 46 H 5.813793 6.882153 8.457115 6.374265 4.037500 47 H 5.374088 6.966452 8.862385 7.532933 5.145429 48 H 6.704048 8.113998 9.926081 8.087065 5.700987 41 42 43 44 45 41 H 0.000000 42 H 4.290908 0.000000 43 H 4.954073 2.524591 0.000000 44 H 4.464583 5.974736 4.522594 0.000000 45 H 4.568107 7.197555 6.081198 1.773214 0.000000 46 H 3.496162 6.397901 6.060079 4.768061 4.402617 47 H 4.898601 6.877893 5.989110 4.920089 4.819604 48 H 3.556853 5.136190 4.548415 4.419687 4.734175 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773958 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301498 0.0722036 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2733218203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000019 -0.000047 0.000064 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2673 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2522 512. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003111 -0.000001691 -0.000001078 2 9 -0.000001133 0.000000939 -0.000000330 3 9 -0.000001864 0.000002066 0.000002071 4 8 -0.000001903 0.000003803 -0.000001933 5 7 -0.000000703 -0.000004863 0.000004145 6 7 -0.000002149 0.000000564 -0.000003123 7 7 -0.000001366 -0.000002027 0.000001194 8 7 0.000003122 -0.000002161 0.000001953 9 7 -0.000000127 -0.000000663 0.000000336 10 6 0.000001301 0.000003342 0.000002788 11 6 0.000001166 0.000004387 -0.000000840 12 6 0.000000376 0.000005713 0.000001260 13 6 0.000003451 -0.000007156 0.000001800 14 6 0.000001103 -0.000000822 -0.000000055 15 6 -0.000000958 -0.000000252 -0.000000835 16 6 -0.000007207 0.000002272 -0.000000721 17 6 0.000000138 -0.000001484 0.000000452 18 6 -0.000000484 0.000000149 -0.000001182 19 6 -0.000001277 0.000000326 -0.000001295 20 6 0.000000019 -0.000000496 -0.000001826 21 6 -0.000000077 -0.000001379 0.000001856 22 6 -0.000002644 0.000000383 -0.000000189 23 6 0.000001676 -0.000001440 -0.000000461 24 6 0.000000006 -0.000000252 -0.000000127 25 6 0.000000008 0.000000023 -0.000000452 26 6 0.000000684 0.000001217 -0.000001195 27 6 -0.000000311 0.000000844 0.000000942 28 6 0.000004588 -0.000000020 -0.000003406 29 6 -0.000000381 0.000000870 0.000001847 30 6 -0.000000416 0.000000884 0.000001006 31 6 0.000001090 -0.000000421 -0.000002277 32 1 -0.000000728 0.000000369 0.000001230 33 1 -0.000000412 -0.000000341 0.000000897 34 1 -0.000000998 0.000000584 0.000000151 35 1 0.000001084 -0.000000118 -0.000000074 36 1 -0.000001138 -0.000000849 -0.000001095 37 1 -0.000000443 -0.000001102 -0.000000504 38 1 -0.000000727 -0.000000965 -0.000000288 39 1 0.000000269 0.000000035 -0.000000390 40 1 0.000000709 -0.000000479 0.000000046 41 1 0.000000174 0.000000545 0.000001160 42 1 0.000000976 0.000001067 0.000000112 43 1 0.000000527 0.000000444 -0.000000167 44 1 -0.000000713 -0.000001062 0.000001077 45 1 -0.000000429 -0.000000803 -0.000000492 46 1 0.000001149 0.000000248 -0.000000207 47 1 0.000001259 -0.000000191 -0.000001013 48 1 0.000000605 -0.000000036 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007207 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005155 RMS 0.000000852 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= -1.41D-09 DEPred=-1.14D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.24D-04 DXMaxT set to 5.56D-02 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00257 0.00303 0.00363 0.00769 Eigenvalues --- 0.00952 0.01115 0.01362 0.01578 0.01636 Eigenvalues --- 0.01791 0.01870 0.02033 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02172 0.02173 0.02174 Eigenvalues --- 0.02183 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02234 0.02249 0.02259 0.02260 0.02322 Eigenvalues --- 0.02363 0.02471 0.02505 0.03080 0.04499 Eigenvalues --- 0.04688 0.04858 0.05192 0.05445 0.05547 Eigenvalues --- 0.05620 0.05883 0.06037 0.06466 0.07045 Eigenvalues --- 0.07279 0.08281 0.08331 0.09697 0.12710 Eigenvalues --- 0.15200 0.15463 0.15772 0.15924 0.15988 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16014 0.16039 0.16167 0.16693 0.18380 Eigenvalues --- 0.18954 0.19663 0.20495 0.21913 0.22142 Eigenvalues --- 0.22326 0.22735 0.22946 0.23412 0.23619 Eigenvalues --- 0.23934 0.24357 0.24595 0.24925 0.24949 Eigenvalues --- 0.25021 0.25071 0.25141 0.25840 0.26250 Eigenvalues --- 0.27384 0.28384 0.29107 0.29855 0.30488 Eigenvalues --- 0.31604 0.33013 0.33519 0.34450 0.34532 Eigenvalues --- 0.34571 0.34682 0.34801 0.35125 0.35325 Eigenvalues --- 0.35414 0.35450 0.35467 0.35484 0.35496 Eigenvalues --- 0.35668 0.35825 0.35887 0.35976 0.36127 Eigenvalues --- 0.38693 0.39365 0.41125 0.41604 0.42344 Eigenvalues --- 0.42995 0.44089 0.45387 0.46269 0.46565 Eigenvalues --- 0.46773 0.46878 0.47195 0.47575 0.47809 Eigenvalues --- 0.47907 0.47997 0.50281 0.51457 0.52033 Eigenvalues --- 0.53493 0.54211 0.55552 0.56802 0.59810 Eigenvalues --- 0.64392 0.64918 1.26124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.94336967D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19602604D-03 Quartic linear search produced a step of 0.00728. Iteration 1 RMS(Cart)= 0.00008019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28643 -0.00000 -0.00000 -0.00001 -0.00001 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53696 -0.00000 -0.00000 -0.00001 -0.00001 2.53696 R5 2.64917 -0.00001 0.00000 -0.00001 -0.00001 2.64916 R6 1.84453 0.00000 0.00000 0.00001 0.00001 1.84454 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54571 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72926 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49737 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R13 2.46434 0.00000 -0.00000 0.00001 0.00001 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 -0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93738 0.00000 0.00000 0.00001 0.00001 2.93739 R19 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96030 R22 2.88170 0.00000 0.00000 0.00001 0.00001 2.88171 R23 2.89955 0.00000 -0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 -0.00000 -0.00000 -0.00000 2.77727 R32 2.70174 -0.00000 -0.00000 -0.00000 -0.00000 2.70174 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61767 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A1 1.56347 0.00000 -0.00000 0.00000 0.00000 1.56347 A2 1.86120 -0.00000 -0.00000 -0.00001 -0.00001 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10690 A5 2.26234 0.00000 -0.00000 0.00000 0.00000 2.26234 A6 1.78613 0.00000 -0.00000 0.00001 0.00001 1.78614 A7 1.78438 0.00000 -0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01207 -0.00000 0.00000 -0.00001 -0.00001 2.01206 A10 2.12084 0.00000 -0.00000 0.00000 0.00000 2.12085 A11 2.15025 0.00000 -0.00000 0.00000 0.00000 2.15025 A12 1.92878 -0.00000 -0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20834 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90182 0.00000 0.00000 0.00001 0.00001 1.90183 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92682 -0.00000 -0.00000 0.00000 0.00000 1.92682 A19 1.91228 -0.00000 0.00000 -0.00001 -0.00001 1.91227 A20 1.89608 -0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92571 0.00000 0.00000 0.00001 0.00001 1.92571 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 -0.00000 0.00000 -0.00000 1.90830 A25 1.91410 0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 -0.00000 0.00000 0.00000 1.94561 A28 1.92898 0.00000 0.00000 0.00001 0.00001 1.92899 A29 1.88418 -0.00000 -0.00000 -0.00001 -0.00001 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92269 -0.00000 -0.00000 -0.00001 -0.00001 1.92268 A34 1.92788 0.00000 0.00000 0.00001 0.00001 1.92789 A35 1.93058 0.00000 -0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13989 0.00000 0.00000 0.00001 0.00001 2.13990 A41 2.16156 -0.00000 -0.00000 -0.00001 -0.00001 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10715 -0.00000 -0.00000 -0.00001 -0.00001 2.10714 A44 2.24742 0.00000 0.00000 0.00001 0.00001 2.24742 A45 1.98958 0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 -0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20513 A48 2.11618 -0.00000 -0.00000 -0.00000 -0.00000 2.11618 A49 2.09319 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 -0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 -0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00001 0.00001 2.08165 A65 2.09291 -0.00000 -0.00000 -0.00001 -0.00001 2.09290 A66 2.09903 -0.00000 -0.00000 -0.00001 -0.00001 2.09902 A67 2.14170 0.00000 -0.00000 0.00001 0.00001 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A70 2.08562 -0.00000 -0.00000 -0.00001 -0.00001 2.08562 A71 2.10231 0.00000 0.00000 0.00001 0.00001 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 -0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 -0.00000 -0.00000 -0.00000 2.09912 A77 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A78 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08053 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 -0.00000 0.00000 0.00000 2.08400 A82 2.05164 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 -0.00000 -0.00000 -0.00000 2.14755 A84 3.14032 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 -0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 -0.00000 0.00001 0.00001 0.00029 D2 3.11721 -0.00000 -0.00000 -0.00002 -0.00002 3.11719 D3 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11014 0.00000 -0.00000 -0.00000 -0.00000 -3.11014 D5 1.24154 -0.00000 -0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 0.00000 -0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96211 0.00000 -0.00000 -0.00001 -0.00001 -2.96212 D8 0.00268 0.00000 -0.00000 0.00001 0.00001 0.00269 D9 3.11223 0.00000 -0.00000 0.00001 0.00001 3.11225 D10 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13704 -0.00000 0.00000 -0.00001 -0.00001 -3.13705 D12 -3.10993 -0.00000 -0.00000 -0.00001 -0.00001 -3.10994 D13 0.04032 -0.00000 0.00000 -0.00002 -0.00002 0.04030 D14 -1.57985 0.00000 -0.00000 -0.00003 -0.00003 -1.57988 D15 2.55668 -0.00000 -0.00000 -0.00004 -0.00004 2.55663 D16 0.51634 -0.00000 -0.00000 -0.00004 -0.00004 0.51630 D17 1.52256 0.00000 -0.00000 -0.00003 -0.00003 1.52254 D18 -0.62410 -0.00000 -0.00000 -0.00003 -0.00003 -0.62414 D19 -2.66444 -0.00000 -0.00000 -0.00003 -0.00003 -2.66447 D20 -0.00049 -0.00000 0.00000 -0.00001 -0.00001 -0.00051 D21 3.13354 0.00000 -0.00000 0.00000 0.00000 3.13354 D22 -0.00186 0.00000 -0.00000 0.00001 0.00001 -0.00184 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00349 -0.00000 0.00000 -0.00001 -0.00001 0.00348 D25 3.13604 -0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 0.00000 0.00000 -0.00001 -0.00001 -0.00753 D27 -3.12411 0.00000 0.00000 0.00002 0.00002 -3.12408 D28 0.01324 0.00000 -0.00000 0.00000 0.00000 0.01324 D29 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D30 0.90237 -0.00000 -0.00000 -0.00006 -0.00006 0.90232 D31 3.01952 -0.00000 0.00000 -0.00005 -0.00005 3.01947 D32 -1.14999 -0.00000 0.00000 -0.00005 -0.00005 -1.15004 D33 3.03505 0.00000 -0.00000 -0.00004 -0.00004 3.03501 D34 -1.13099 0.00000 0.00000 -0.00004 -0.00004 -1.13102 D35 0.98268 0.00000 0.00000 -0.00003 -0.00003 0.98265 D36 -1.16064 -0.00000 -0.00000 -0.00005 -0.00005 -1.16069 D37 0.95651 -0.00000 0.00000 -0.00004 -0.00004 0.95647 D38 3.07018 0.00000 -0.00000 -0.00004 -0.00004 3.07014 D39 -1.04759 -0.00000 -0.00000 -0.00002 -0.00002 -1.04761 D40 1.08224 -0.00000 -0.00000 -0.00002 -0.00002 1.08222 D41 -3.13728 -0.00000 -0.00000 -0.00002 -0.00002 -3.13730 D42 3.12207 0.00000 -0.00000 -0.00001 -0.00002 3.12205 D43 -1.03129 0.00000 -0.00000 -0.00001 -0.00001 -1.03130 D44 1.03237 0.00000 -0.00000 -0.00002 -0.00002 1.03236 D45 1.01549 -0.00000 -0.00000 -0.00001 -0.00001 1.01548 D46 -3.13787 -0.00000 -0.00000 -0.00001 -0.00001 -3.13788 D47 -1.07420 -0.00000 -0.00000 -0.00002 -0.00002 -1.07422 D48 -0.01720 0.00000 -0.00000 -0.00000 -0.00000 -0.01720 D49 3.14059 0.00000 -0.00000 0.00001 0.00001 3.14060 D50 2.06596 -0.00000 -0.00000 -0.00001 -0.00001 2.06595 D51 -1.05943 -0.00000 -0.00000 -0.00000 -0.00000 -1.05943 D52 -2.11412 0.00000 -0.00000 -0.00001 -0.00001 -2.11413 D53 1.04367 -0.00000 -0.00000 -0.00000 -0.00000 1.04367 D54 1.00424 0.00000 -0.00000 -0.00004 -0.00004 1.00421 D55 3.10033 0.00000 -0.00000 -0.00004 -0.00004 3.10029 D56 -1.09060 0.00000 -0.00000 -0.00003 -0.00003 -1.09063 D57 -1.13581 -0.00000 -0.00000 -0.00004 -0.00004 -1.13586 D58 0.96027 -0.00000 -0.00000 -0.00004 -0.00004 0.96023 D59 3.05253 -0.00000 -0.00000 -0.00004 -0.00004 3.05249 D60 3.08275 -0.00000 -0.00000 -0.00004 -0.00004 3.08271 D61 -1.10435 -0.00000 -0.00000 -0.00004 -0.00004 -1.10439 D62 0.98791 -0.00000 -0.00000 -0.00004 -0.00004 0.98787 D63 2.35808 0.00000 0.00000 0.00008 0.00008 2.35816 D64 -0.81074 -0.00000 0.00000 0.00005 0.00005 -0.81069 D65 -1.77519 0.00000 0.00000 0.00009 0.00009 -1.77510 D66 1.33918 -0.00000 0.00000 0.00005 0.00006 1.33924 D67 0.29775 0.00000 0.00000 0.00009 0.00009 0.29784 D68 -2.87106 0.00000 0.00000 0.00006 0.00006 -2.87101 D69 -0.01276 -0.00000 -0.00000 0.00000 0.00000 -0.01276 D70 -3.13780 -0.00000 -0.00000 0.00000 0.00000 -3.13780 D71 3.10186 -0.00000 0.00000 -0.00000 -0.00000 3.10186 D72 -0.02317 0.00000 0.00000 -0.00000 -0.00000 -0.02317 D73 2.86680 0.00000 0.00000 0.00002 0.00002 2.86683 D74 -0.27721 0.00000 0.00000 0.00002 0.00002 -0.27719 D75 -0.29219 0.00000 0.00000 0.00002 0.00002 -0.29217 D76 2.84698 0.00000 0.00000 0.00002 0.00002 2.84700 D77 3.12772 -0.00000 0.00000 -0.00000 -0.00000 3.12772 D78 -0.03406 0.00000 0.00000 -0.00000 -0.00000 -0.03406 D79 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D80 3.10992 0.00000 0.00000 0.00000 0.00000 3.10992 D81 -3.13085 0.00000 -0.00000 -0.00000 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3.13834 D100 0.00438 0.00000 0.00000 0.00000 0.00000 0.00438 D101 -3.12683 0.00000 0.00000 0.00001 0.00001 -3.12682 D102 0.01149 0.00000 0.00000 0.00001 0.00001 0.01150 D103 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D104 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D105 -0.01267 0.00000 -0.00000 -0.00001 -0.00001 -0.01268 D106 3.12658 -0.00000 -0.00000 -0.00001 -0.00001 3.12657 D107 -3.13856 0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D108 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D120 0.00159 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14034 0.00000 -0.00000 0.00000 0.00000 3.14034 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-4.235592D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976567 6.690074 2 9 0 -2.017280 10.804792 2.789885 3 9 0 2.371043 9.380310 -0.060136 4 8 0 1.086115 8.435267 4.457244 5 7 0 1.114015 11.201019 5.099616 6 7 0 2.097953 10.929538 5.983410 7 7 0 2.721384 12.601930 4.591097 8 7 0 -0.484290 7.381145 6.490644 9 7 0 3.759684 4.203431 11.983760 10 6 0 3.035311 11.794281 5.636880 11 6 0 1.504496 12.195414 4.278960 12 6 0 -0.112857 10.439020 5.104454 13 6 0 -0.055273 9.197287 4.171211 14 6 0 -1.348769 8.336816 4.372326 15 6 0 -1.355667 7.109355 3.451676 16 6 0 -1.468505 7.891442 5.803963 17 6 0 -2.181126 7.280788 8.049669 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978825 4.687696 11.271179 20 6 0 0.126610 6.441836 8.683643 21 6 0 -0.106599 6.377105 10.065289 22 6 0 0.822447 5.801298 10.916242 23 6 0 2.016666 5.281562 10.396190 24 6 0 2.265129 5.349518 9.018669 25 6 0 1.326769 5.924694 8.175826 26 6 0 0.059182 9.650890 2.719807 27 6 0 1.176802 9.302235 1.959877 28 6 0 1.284532 9.731923 0.645671 29 6 0 0.311491 10.509857 0.036811 30 6 0 -0.808036 10.865463 0.782494 31 6 0 -0.913188 10.435052 2.095245 32 1 0 3.978302 11.847471 6.164071 33 1 0 0.877744 12.587168 3.489930 34 1 0 0.930482 8.013144 5.323463 35 1 0 -2.212018 8.965285 4.135438 36 1 0 -2.731211 7.072888 8.956085 37 1 0 -1.014736 6.797001 10.485671 38 1 0 0.635337 5.758372 11.983840 39 1 0 3.189781 4.949134 8.616814 40 1 0 1.514878 5.971602 7.109100 41 1 0 1.957099 8.698112 2.405441 42 1 0 0.430853 10.827328 -0.992930 43 1 0 -1.601433 11.471652 0.359184 44 1 0 -0.937919 11.093196 4.816804 45 1 0 -0.267793 10.114788 6.135109 46 1 0 -0.468113 6.498710 3.631734 47 1 0 -2.243959 6.499144 3.635050 48 1 0 -1.360412 7.415279 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909560 0.000000 3 F 8.716797 5.423020 0.000000 4 O 4.646207 4.245679 4.790707 0.000000 5 N 5.435499 3.911120 5.614102 2.839508 0.000000 6 N 5.901493 5.210499 6.244929 3.094251 1.350158 7 N 7.622746 5.378569 5.668822 4.478069 2.191980 8 N 2.556529 5.269444 7.420398 2.777059 4.368178 9 N 9.351335 12.707424 13.182710 9.039074 10.166477 10 C 7.187346 5.883294 6.222901 4.058803 2.081344 11 C 6.600472 4.068671 5.244375 3.787550 1.347135 12 C 4.086361 3.019577 5.827832 2.423105 1.444258 13 C 4.035693 2.888184 4.881066 1.401875 2.498822 14 C 2.847081 3.006980 5.879847 2.438352 3.846806 15 C 3.717687 3.812080 5.601645 2.954912 5.055369 16 C 1.739100 4.227698 7.165648 2.938618 4.256620 17 C 1.715563 6.333307 9.534106 4.991312 5.910075 18 C 2.544040 6.352745 8.790159 4.090191 5.328082 19 C 8.191616 11.589317 12.279606 8.003521 9.164556 20 C 3.984010 7.639897 9.493460 4.770415 6.039043 21 C 4.701760 8.728495 10.848142 6.091697 7.029791 22 C 6.076030 9.956741 11.648534 6.980399 7.941986 23 C 6.766865 10.229109 11.236550 6.788436 7.994276 24 C 6.296973 9.321845 9.933942 5.631920 7.136113 25 C 4.981516 8.000399 8.992378 4.493189 6.111296 26 C 5.262790 2.376571 3.625741 2.356060 3.029697 27 C 6.423861 3.626120 2.347927 2.645127 3.669779 28 C 7.592983 4.080522 1.342499 4.030977 4.693074 29 C 7.835975 3.617952 2.350963 4.944107 5.172402 30 C 6.920040 2.344263 3.608636 4.795565 4.737554 31 C 5.599669 1.355821 4.067472 3.684480 3.704390 32 H 7.964631 6.958399 6.885559 4.787603 3.123316 33 H 6.800446 3.471036 5.011671 4.268184 2.137363 34 H 4.126051 4.785563 5.738249 0.976087 3.200990 35 H 2.840238 2.287406 6.227322 3.355914 4.121971 36 H 2.450497 7.242847 10.613644 6.055379 6.833709 37 H 4.426254 8.734564 11.373259 6.590859 7.275751 38 H 6.774127 10.818112 12.696002 8.001164 8.788862 39 H 7.122378 9.765005 9.777275 5.820701 7.467634 40 H 4.923658 7.381835 7.984376 3.644972 5.616540 41 H 6.563626 4.514597 2.591489 2.244459 3.772786 42 H 8.869625 4.505946 2.593897 5.987964 6.142106 43 H 7.358552 2.554591 4.508892 5.765122 5.469789 44 H 4.161906 2.314432 6.137406 3.360146 2.074137 45 H 3.484456 3.837621 6.773771 2.732963 2.039985 46 H 4.214200 4.653060 5.476708 2.616743 5.173927 47 H 3.468754 4.393665 6.576759 3.938777 5.960585 48 H 4.611255 3.474222 4.883693 3.353684 5.265758 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414142 0.000000 9 N 9.165483 11.236740 7.634364 0.000000 10 C 1.321554 1.358127 5.708965 9.921120 0.000000 11 C 2.204492 1.320417 5.658976 11.327914 2.085246 12 C 2.429167 3.602033 3.377882 10.060020 3.468598 13 C 3.304715 4.413357 2.976944 10.026386 4.294680 14 C 4.604095 5.899593 2.479497 10.055601 5.724799 15 C 5.738551 6.934624 3.173089 10.363767 6.782650 16 C 4.688480 6.419884 1.304076 8.895240 5.961915 17 C 5.991103 8.019406 2.306487 7.761471 7.307831 18 C 5.207084 7.343685 1.378452 6.864030 6.510044 19 C 8.227821 10.359772 6.488555 1.162767 9.069293 20 C 5.596152 7.837636 2.462670 5.394484 6.811166 21 C 6.499726 8.758580 3.732135 4.832550 7.669955 22 C 7.229010 9.479558 4.877437 3.510005 8.287598 23 C 7.167905 9.369286 5.090807 2.592462 8.130448 24 C 6.354319 8.509351 4.251790 3.512688 7.318788 25 C 5.518141 7.705888 2.870718 4.835513 6.619473 26 C 4.054952 4.392913 4.434673 11.366150 4.686234 27 C 4.436829 4.494111 5.194002 11.538948 4.815049 28 C 5.530587 5.086046 6.543592 12.854683 5.677210 29 C 6.223313 5.561104 7.216237 13.942405 6.358437 30 C 5.958054 5.475178 6.695391 13.809964 6.260917 31 C 4.942602 4.912713 5.369342 12.587755 5.475521 32 H 2.100227 2.150186 6.322139 9.609783 1.081662 33 H 3.233278 2.147509 6.161339 12.277531 3.145339 34 H 3.209964 4.980025 1.939926 8.177888 4.338840 35 H 5.084205 6.145834 3.322881 10.951376 6.147521 36 H 6.857942 8.908099 3.349937 7.715719 8.158521 37 H 6.858356 9.077544 4.072203 5.636131 8.055214 38 H 8.055146 10.287786 5.836280 3.489898 9.081629 39 H 6.625114 8.659739 4.892246 3.495309 7.467256 40 H 5.117449 7.194251 2.523088 5.650477 6.195381 41 H 4.219119 4.538834 4.937982 10.732925 4.603368 42 H 7.173492 6.291033 8.289604 14.944953 7.188364 43 H 6.753610 6.154133 7.454868 14.720713 7.032606 44 H 3.256420 3.964558 4.097175 10.995527 4.117111 45 H 2.506708 4.183901 2.765155 9.239667 3.738907 46 H 5.634475 6.952882 2.992042 9.638408 6.658653 47 H 6.632901 7.925443 3.468253 10.536366 7.740574 48 H 6.093611 6.953537 4.180955 11.328234 6.997016 11 12 13 14 15 11 C 0.000000 12 C 2.526300 0.000000 13 C 3.381310 1.554400 0.000000 14 C 4.799856 2.546125 1.566522 0.000000 15 C 5.893465 3.919557 2.562853 1.534375 0.000000 16 C 5.448719 2.969385 2.523556 1.504087 2.481461 17 C 7.208024 4.788158 4.820234 3.915465 4.674645 18 C 6.664424 4.388004 4.275549 3.671817 4.348052 19 C 10.364874 8.981354 8.941572 8.924031 9.262660 20 C 7.375871 5.370793 5.290334 4.935093 5.478704 21 C 8.362414 6.411636 6.534234 6.147625 6.770247 22 C 9.241397 7.494006 7.602537 7.346147 7.885109 23 C 9.245765 7.690039 7.640431 7.546368 7.933456 24 C 8.361202 6.846819 6.609647 6.600963 6.870123 25 C 7.385058 5.646680 5.353209 5.238650 5.560259 26 C 3.315795 2.517398 1.524936 2.537703 2.999472 27 C 3.722367 3.583834 2.533578 3.623596 3.667095 28 C 4.395220 4.725826 3.809245 4.771640 4.660706 29 C 4.718071 5.085873 4.353231 5.125940 5.099425 30 C 4.397937 4.398235 3.851346 4.424177 4.640343 31 C 3.703064 3.113822 2.564706 3.126887 3.618833 32 H 3.129605 4.454672 5.221561 6.626669 7.632697 33 H 1.081136 2.864004 3.581335 4.878675 5.915744 34 H 4.348777 2.649792 1.923952 2.490866 3.089806 35 H 4.926136 2.741782 2.169483 1.093749 2.155306 36 H 8.127545 5.746449 5.879518 4.951718 5.673797 37 H 8.603061 6.560120 6.823074 6.313129 7.049176 38 H 10.077507 8.354293 8.563892 8.277693 8.864935 39 H 8.611953 7.306363 6.952738 7.077465 7.211540 40 H 6.837078 5.160034 4.636983 4.613529 4.786571 41 H 3.993250 3.821015 2.723373 3.863669 3.820102 42 H 5.551323 6.133881 5.437068 6.177028 6.063786 43 H 5.053243 5.079348 4.700521 5.098660 5.352900 44 H 2.733049 1.091521 2.188682 2.822054 4.231912 45 H 3.303832 1.091504 2.178042 2.727104 4.173357 46 H 6.063211 4.221511 2.782767 2.168563 1.092273 47 H 6.849308 4.714167 3.515365 2.173012 1.093181 48 H 5.880298 4.242536 2.829615 2.174617 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433911 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612666 5.701277 0.000000 20 C 3.596986 2.536023 1.469671 4.231723 0.000000 21 C 4.723019 3.030352 2.503243 3.718617 1.402684 22 C 5.979345 4.407674 3.774770 2.452765 2.424660 23 C 6.328226 5.208121 4.271596 1.429697 2.802029 24 C 5.543982 4.943475 3.764158 2.453808 2.424595 25 C 4.160215 3.763009 2.486337 3.720304 1.402033 26 C 3.865424 6.248503 5.761990 10.309393 6.772733 27 C 4.874933 7.242064 6.561819 10.547113 7.381992 28 C 6.129809 8.534520 7.914645 11.883445 8.762103 29 C 6.579098 8.991436 8.559315 12.931483 9.557755 30 C 5.873344 8.218704 7.969335 12.748241 9.103307 31 C 4.531326 6.856545 6.616180 11.505548 7.773927 32 H 6.741480 7.896115 7.011032 8.851208 7.099625 33 H 5.736678 7.635808 7.223029 11.285567 8.081086 34 H 2.449659 4.201267 3.186518 7.115451 3.795527 35 H 2.118944 4.261418 4.332148 9.806193 5.702906 36 H 3.492897 1.080466 2.214824 6.607065 2.939318 37 H 4.829296 2.743834 2.729639 4.584182 2.162434 38 H 6.867825 5.072270 4.649485 2.673232 3.408406 39 H 6.186189 5.882594 4.633900 2.675538 3.408172 40 H 3.780178 4.032256 2.685524 4.595047 2.151184 41 H 4.892385 7.140800 6.284264 9.784103 6.917896 42 H 7.643607 10.058279 9.635939 13.949753 10.628319 43 H 6.517759 8.777410 8.669671 13.640837 9.878349 44 H 3.392231 5.150867 5.019908 9.901024 6.141728 45 H 2.548457 3.918921 3.537061 8.146967 4.487890 46 H 2.767501 4.802520 4.192121 8.574513 5.087112 47 H 2.691469 4.483723 4.393813 9.427051 5.577739 48 H 3.436174 5.707924 5.404757 10.243015 6.527603 21 22 23 24 25 21 C 0.000000 22 C 1.385208 0.000000 23 C 2.412045 1.402405 0.000000 24 C 2.788627 2.426153 1.401398 0.000000 25 C 2.414392 2.789166 2.412383 1.386265 0.000000 26 C 8.043710 9.087546 9.047079 7.940005 6.727516 27 C 8.712130 9.622816 9.383099 8.163024 7.075895 28 C 10.095507 11.006723 10.743107 9.501270 8.438010 29 C 10.854714 11.865649 11.728573 10.541327 9.396706 30 C 10.334779 11.445396 11.470921 10.378081 9.144942 31 C 8.979929 10.114054 10.200401 9.159593 7.895201 32 H 7.863258 8.312566 8.054192 7.301171 6.793900 33 H 9.097756 10.059880 10.117581 9.212783 8.157684 34 H 5.122214 6.015240 5.862925 4.746655 3.557336 35 H 6.804013 8.074533 8.405272 7.547487 6.171948 36 H 2.933094 4.252957 5.274949 5.285578 4.288864 37 H 1.085241 2.133556 3.390275 3.873605 3.402786 38 H 2.148054 1.084721 2.157789 3.408170 3.873850 39 H 3.873409 3.408492 2.157054 1.084793 2.148720 40 H 3.395979 3.873344 3.396013 2.143902 1.084200 41 H 8.265543 9.061606 8.690709 7.419080 6.433235 42 H 11.932206 12.932235 12.766455 11.558680 10.435735 43 H 11.063336 12.226184 12.334882 11.287936 10.022125 44 H 7.104872 8.264758 8.581038 7.804167 6.566983 45 H 5.426101 6.531007 6.836346 6.118693 4.925854 46 H 6.444851 7.430746 7.308449 6.149009 4.919336 47 H 6.777255 7.931305 8.083839 7.115958 5.805062 48 H 7.833631 8.935935 8.936104 7.821990 6.540051 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.410412 1.386858 0.000000 29 C 2.828418 2.430082 1.386614 0.000000 30 C 2.445493 2.787381 2.383794 1.391345 0.000000 31 C 1.396599 2.381104 2.725001 2.396370 1.385506 32 H 5.661045 5.657020 6.494973 7.264849 7.268751 33 H 3.144020 3.636108 4.050643 4.069386 3.624408 34 H 3.196937 3.610559 4.996128 5.879236 5.637249 35 H 2.762683 4.041126 4.999207 5.054953 4.101716 36 H 7.302298 8.318021 9.605188 10.031164 9.213567 37 H 8.343059 9.152496 10.522642 11.167939 10.523628 38 H 10.065087 10.645750 12.031818 12.861299 12.394994 39 H 8.165896 8.204656 9.489161 10.621801 10.600097 40 H 5.909493 6.141816 7.481242 8.488885 8.328971 41 H 2.146789 1.082754 2.148931 3.406003 3.870057 42 H 3.912359 3.406085 2.147950 1.084159 2.165279 43 H 3.412528 3.871327 3.381940 2.165237 1.084497 44 H 2.733469 3.980153 4.918404 4.974902 4.042819 45 H 3.462139 4.492177 5.717537 6.138477 5.431930 46 H 3.323536 3.655216 4.737299 5.442477 5.225156 47 H 4.009442 4.729178 5.642472 5.963511 5.409592 48 H 2.667169 3.192822 3.930594 4.238974 3.851470 31 32 33 34 35 31 C 0.000000 32 H 6.517434 0.000000 33 H 3.127969 4.160726 0.000000 34 H 4.436908 4.969698 4.928115 0.000000 35 H 2.830117 7.123371 4.804305 3.491888 0.000000 36 H 7.853692 8.695375 8.562166 5.242902 5.204744 37 H 9.145762 8.313477 9.276201 5.649006 6.816186 38 H 11.047786 9.062134 10.901272 7.037878 8.943665 39 H 9.458357 7.363747 9.485252 5.033761 8.086509 40 H 7.138392 6.441069 7.567697 2.774511 5.629792 41 H 3.369233 5.303869 4.179220 3.168277 4.521704 42 H 3.390745 8.052810 4.836609 6.932971 6.062354 43 H 2.135914 8.060483 4.146356 6.558653 4.573268 44 H 2.800116 5.152989 2.699848 3.637904 2.572080 45 H 4.103609 4.586104 3.797616 2.551772 3.016630 46 H 4.248962 7.402201 6.237047 2.666744 3.062501 47 H 4.430950 8.585865 6.843254 3.901283 2.516596 48 H 3.068149 7.892682 5.739333 3.759886 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315606 0.000000 38 H 4.714753 2.458862 0.000000 39 H 6.299490 4.958346 4.303128 0.000000 40 H 4.759565 4.299007 4.958039 2.474660 0.000000 41 H 8.217819 8.816810 10.106179 7.359042 5.454707 42 H 11.094024 12.251185 13.933151 11.597932 9.507685 43 H 9.722768 11.168809 13.144479 11.562327 9.247881 44 H 6.042551 7.113315 9.072040 8.320306 6.123852 45 H 4.824882 5.522049 7.348582 6.693105 4.614387 46 H 5.813777 6.882167 8.457149 6.374355 4.037595 47 H 5.374013 6.966399 8.862358 7.532997 5.145501 48 H 6.704008 8.113992 9.926098 8.087143 5.701061 41 42 43 44 45 41 H 0.000000 42 H 4.290910 0.000000 43 H 4.954073 2.524590 0.000000 44 H 4.464553 5.974716 4.522593 0.000000 45 H 4.568100 7.197552 6.081199 1.773212 0.000000 46 H 3.496115 6.397858 6.060045 4.768062 4.402617 47 H 4.898600 6.877935 5.989154 4.920121 4.819586 48 H 3.556902 5.136217 4.548410 4.419692 4.734169 46 47 48 46 H 0.000000 47 H 1.775849 0.000000 48 H 1.773958 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301475 0.0722045 0.0654679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2729197406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000034 -0.000026 0.000024 Rot= 1.000000 0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 5 cycles NFock= 5 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 0.000001323 -0.000000625 -0.000000721 2 9 -0.000000172 0.000000239 0.000000216 3 9 -0.000000040 0.000001475 0.000001079 4 8 -0.000001409 0.000000588 0.000001735 5 7 0.000001281 -0.000001316 0.000001745 6 7 -0.000001520 -0.000000189 0.000000376 7 7 -0.000001310 0.000000224 0.000000664 8 7 0.000001827 -0.000000987 0.000000779 9 7 -0.000000024 -0.000000628 0.000000284 10 6 -0.000001243 0.000000831 0.000000876 11 6 0.000000779 0.000002641 -0.000000169 12 6 -0.000000911 0.000002265 0.000001213 13 6 0.000001872 -0.000003264 0.000000378 14 6 0.000000268 0.000000399 0.000000158 15 6 0.000000373 0.000000176 -0.000000933 16 6 -0.000002654 -0.000000206 -0.000000847 17 6 -0.000000360 -0.000001655 0.000000461 18 6 -0.000000531 0.000000286 -0.000001832 19 6 -0.000000996 0.000000050 -0.000000876 20 6 -0.000000350 -0.000000465 -0.000000721 21 6 -0.000000329 -0.000000997 0.000001116 22 6 -0.000001867 -0.000000101 0.000000095 23 6 0.000000636 -0.000000872 -0.000000618 24 6 0.000000386 -0.000000358 -0.000000407 25 6 0.000000441 -0.000000339 -0.000000490 26 6 -0.000000272 0.000001298 -0.000000167 27 6 0.000000309 0.000000779 0.000000125 28 6 0.000002222 0.000000315 -0.000000939 29 6 -0.000000188 0.000001213 0.000000935 30 6 0.000000366 0.000000630 0.000000017 31 6 0.000000787 -0.000000727 -0.000000393 32 1 -0.000000904 0.000000396 0.000001145 33 1 -0.000000251 0.000000149 0.000000837 34 1 0.000000371 0.000000982 -0.000001801 35 1 0.000000425 -0.000000430 -0.000000400 36 1 -0.000000730 -0.000000953 -0.000000843 37 1 -0.000000487 -0.000001120 -0.000000482 38 1 -0.000000800 -0.000000905 -0.000000319 39 1 0.000000175 0.000000003 -0.000000362 40 1 0.000000377 -0.000000171 -0.000000157 41 1 0.000000381 0.000000702 0.000000416 42 1 0.000000718 0.000001068 0.000000243 43 1 0.000000429 0.000000437 0.000000029 44 1 -0.000000355 -0.000000378 0.000000646 45 1 -0.000000354 -0.000000551 -0.000000370 46 1 0.000000761 0.000000038 -0.000000291 47 1 0.000000895 -0.000000031 -0.000000744 48 1 0.000000654 0.000000085 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002028 RMS 0.000000392 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= -4.92D-10 DEPred=-4.24D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.86D-04 DXMaxT set to 5.56D-02 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00262 0.00306 0.00355 0.00769 Eigenvalues --- 0.00952 0.01115 0.01342 0.01537 0.01629 Eigenvalues --- 0.01791 0.01868 0.02034 0.02057 0.02067 Eigenvalues --- 0.02129 0.02137 0.02171 0.02174 0.02174 Eigenvalues --- 0.02181 0.02203 0.02204 0.02209 0.02228 Eigenvalues --- 0.02234 0.02250 0.02257 0.02262 0.02308 Eigenvalues --- 0.02361 0.02464 0.02505 0.03095 0.04484 Eigenvalues --- 0.04614 0.04850 0.05198 0.05427 0.05555 Eigenvalues --- 0.05630 0.05902 0.06107 0.06471 0.07063 Eigenvalues --- 0.07277 0.08312 0.08347 0.09642 0.12740 Eigenvalues --- 0.14954 0.15303 0.15789 0.15922 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16022 0.16046 0.16154 0.16726 0.18498 Eigenvalues --- 0.18939 0.19806 0.20482 0.21698 0.22069 Eigenvalues --- 0.22361 0.22785 0.22931 0.23396 0.23639 Eigenvalues --- 0.23962 0.24531 0.24866 0.24900 0.24946 Eigenvalues --- 0.25027 0.25080 0.25146 0.25838 0.26461 Eigenvalues --- 0.27310 0.28634 0.29148 0.29658 0.30665 Eigenvalues --- 0.31432 0.33192 0.33555 0.34448 0.34531 Eigenvalues --- 0.34572 0.34711 0.34796 0.34885 0.35326 Eigenvalues --- 0.35414 0.35447 0.35454 0.35484 0.35493 Eigenvalues --- 0.35669 0.35838 0.35865 0.35979 0.36190 Eigenvalues --- 0.38568 0.39473 0.41086 0.41613 0.42318 Eigenvalues --- 0.42908 0.44187 0.45388 0.45923 0.46496 Eigenvalues --- 0.46725 0.46804 0.47036 0.47652 0.47703 Eigenvalues --- 0.47937 0.48022 0.50373 0.50632 0.52049 Eigenvalues --- 0.53322 0.54160 0.55725 0.57402 0.59429 Eigenvalues --- 0.63466 0.65395 1.26153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.07828334D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42689009D-03 Quartic linear search produced a step of 0.20391. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 -0.00000 -0.00001 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53696 -0.00000 -0.00000 -0.00000 -0.00000 2.53695 R5 2.64916 -0.00000 -0.00000 -0.00000 -0.00001 2.64915 R6 1.84454 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 0.00000 2.49738 R11 2.56649 0.00000 -0.00000 0.00000 -0.00000 2.56649 R12 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93739 0.00000 0.00000 0.00001 0.00001 2.93740 R19 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96030 R22 2.88171 0.00000 0.00000 0.00000 0.00001 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 -0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R31 2.77727 0.00000 -0.00000 0.00000 -0.00000 2.77727 R32 2.70174 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 -0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 -0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 -0.00000 0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A1 1.56347 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 0.00000 -0.00000 1.86119 A3 1.91341 0.00000 -0.00000 0.00000 0.00000 1.91341 A4 2.10690 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12085 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15025 -0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85508 0.00000 -0.00000 0.00000 0.00000 1.85508 A18 1.92682 0.00000 0.00000 0.00000 0.00000 1.92682 A19 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A20 1.89608 -0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 0.00000 0.00000 1.91973 A22 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A23 1.87002 0.00000 -0.00000 0.00001 0.00000 1.87002 A24 1.90830 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A25 1.91409 0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 -0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 0.00000 0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A34 1.92789 -0.00000 0.00000 -0.00000 0.00000 1.92789 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 -0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 -0.00000 0.00000 -0.00000 1.88997 A39 1.98145 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0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14034 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.417603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976562 6.690077 2 9 0 -2.017278 10.804795 2.789888 3 9 0 2.371024 9.380293 -0.060156 4 8 0 1.086115 8.435266 4.457244 5 7 0 1.114032 11.201017 5.099612 6 7 0 2.097953 10.929542 5.983424 7 7 0 2.721409 12.601922 4.591106 8 7 0 -0.484287 7.381154 6.490650 9 7 0 3.759685 4.203440 11.983767 10 6 0 3.035318 11.794282 5.636901 11 6 0 1.504526 12.195407 4.278954 12 6 0 -0.112847 10.439028 5.104449 13 6 0 -0.055268 9.197287 4.171210 14 6 0 -1.348768 8.336825 4.372331 15 6 0 -1.355678 7.109366 3.451677 16 6 0 -1.468506 7.891449 5.803968 17 6 0 -2.181130 7.280775 8.049669 18 6 0 -0.860606 7.035203 7.770818 19 6 0 2.978826 4.687703 11.271182 20 6 0 0.126610 6.441836 8.683644 21 6 0 -0.106616 6.377071 10.065287 22 6 0 0.822430 5.801267 10.916240 23 6 0 2.016668 5.281567 10.396192 24 6 0 2.265148 5.349556 9.018676 25 6 0 1.326787 5.924730 8.175833 26 6 0 0.059180 9.650887 2.719801 27 6 0 1.176793 9.302226 1.959865 28 6 0 1.284519 9.731910 0.645656 29 6 0 0.311477 10.509847 0.036802 30 6 0 -0.808046 10.865458 0.782490 31 6 0 -0.913192 10.435047 2.095242 32 1 0 3.978300 11.847473 6.164107 33 1 0 0.877786 12.587152 3.489911 34 1 0 0.930481 8.013148 5.323464 35 1 0 -2.212012 8.965301 4.135446 36 1 0 -2.731220 7.072869 8.956080 37 1 0 -1.014769 6.796938 10.485666 38 1 0 0.635305 5.758314 11.983835 39 1 0 3.189814 4.949201 8.616824 40 1 0 1.514911 5.971662 7.109110 41 1 0 1.957090 8.698100 2.405428 42 1 0 0.430835 10.827318 -0.992939 43 1 0 -1.601442 11.471649 0.359183 44 1 0 -0.937906 11.093207 4.816797 45 1 0 -0.267787 10.114798 6.135103 46 1 0 -0.468123 6.498719 3.631728 47 1 0 -2.243968 6.499156 3.635058 48 1 0 -1.360432 7.415291 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716800 5.423020 0.000000 4 O 4.646209 4.245679 4.790716 0.000000 5 N 5.435515 3.911128 5.614113 2.839505 0.000000 6 N 5.901497 5.210505 6.244965 3.094261 1.350156 7 N 7.622761 5.378588 5.668854 4.478072 2.191980 8 N 2.556528 5.269441 7.420405 2.777059 4.368176 9 N 9.351332 12.707422 13.182725 9.039075 10.166471 10 C 7.187352 5.883306 6.222948 4.058813 2.081342 11 C 6.600494 4.068688 5.244384 3.787547 1.347137 12 C 4.086380 3.019575 5.827836 2.423107 1.444258 13 C 4.035700 2.888185 4.881069 1.401872 2.498825 14 C 2.847082 3.006976 5.879848 2.438352 3.846806 15 C 3.717680 3.812070 5.601642 2.954916 5.055370 16 C 1.739097 4.227696 7.165653 2.938621 4.256625 17 C 1.715562 6.333313 9.534114 4.991318 5.910094 18 C 2.544038 6.352746 8.790167 4.090193 5.328090 19 C 8.191612 11.589315 12.279619 8.003520 9.164551 20 C 3.984007 7.639897 9.493469 4.770416 6.039047 21 C 4.701756 8.728505 10.848163 6.091709 7.029819 22 C 6.076025 9.956748 11.648555 6.980409 7.942008 23 C 6.766862 10.229107 11.236562 6.788435 7.994273 24 C 6.296972 9.321834 9.933943 5.631908 7.136086 25 C 4.981515 8.000388 8.992377 4.493175 6.111268 26 C 5.262796 2.376571 3.625742 2.356064 3.029706 27 C 6.423866 3.626120 2.347928 2.645136 3.669790 28 C 7.592988 4.080524 1.342497 4.030986 4.693087 29 C 7.835978 3.617952 2.350963 4.944113 5.172413 30 C 6.920042 2.344263 3.608636 4.795570 4.737565 31 C 5.599673 1.355821 4.067471 3.684482 3.704401 32 H 7.964631 6.958412 6.885620 4.787617 3.123314 33 H 6.800473 3.471056 5.011654 4.268172 2.137364 34 H 4.126051 4.785560 5.738258 0.976086 3.200986 35 H 2.840243 2.287397 6.227320 3.355910 4.121967 36 H 2.450495 7.242852 10.613652 6.055386 6.833733 37 H 4.426248 8.734582 11.373287 6.590880 7.275800 38 H 6.774122 10.818125 12.696029 8.001180 8.788897 39 H 7.122378 9.764987 9.777268 5.820679 7.467587 40 H 4.923662 7.381816 7.984364 3.644943 5.616488 41 H 6.563629 4.514595 2.591492 2.244466 3.772793 42 H 8.869627 4.505946 2.593896 5.987971 6.142116 43 H 7.358555 2.554592 4.508891 5.765127 5.469800 44 H 4.161929 2.314430 6.137406 3.360147 2.074139 45 H 3.484472 3.837614 6.773777 2.732963 2.039984 46 H 4.214196 4.653049 5.476699 2.616744 5.173925 47 H 3.468740 4.393657 6.576755 3.938778 5.960585 48 H 4.611247 3.474208 4.883692 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417726 6.414139 0.000000 9 N 9.165474 11.236723 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921103 0.000000 11 C 2.204493 1.320416 5.658976 11.327905 2.085245 12 C 2.429164 3.602032 3.377886 10.060023 3.468596 13 C 3.304722 4.413365 2.976944 10.026386 4.294689 14 C 4.604095 5.899598 2.479498 10.055601 5.724802 15 C 5.738559 6.934631 3.173097 10.363777 6.782661 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991112 8.019423 2.306489 7.761468 7.307840 18 C 5.207085 7.343689 1.378452 6.864029 6.510043 19 C 8.227812 10.359756 6.488553 1.162767 9.069277 20 C 5.596149 7.837634 2.462669 5.394484 6.811160 21 C 6.499748 8.758604 3.732138 4.832548 7.669976 22 C 7.229027 9.479575 4.877438 3.510004 8.287612 23 C 7.167897 9.369273 5.090806 2.592462 8.130434 24 C 6.354286 8.509310 4.251788 3.512689 7.318747 25 C 5.518107 7.705850 2.870715 4.835513 6.619433 26 C 4.054971 4.392933 4.434675 11.366155 4.686258 27 C 4.436859 4.494137 5.194008 11.538958 4.815086 28 C 5.530620 5.086078 6.543598 12.854694 5.677252 29 C 6.223339 5.561136 7.216239 13.942413 6.358473 30 C 5.958074 5.475209 6.695392 13.809969 6.260947 31 C 4.942619 4.912740 5.369342 12.587757 5.475546 32 H 2.100226 2.150186 6.322130 9.609759 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209968 4.980022 1.939925 8.177890 4.338843 35 H 5.084198 6.145835 3.322881 10.951375 6.147518 36 H 6.857953 8.908119 3.349939 7.715721 8.158533 37 H 6.858399 9.077593 4.072207 5.636128 8.055257 38 H 8.055177 10.287820 5.836282 3.489896 9.081660 39 H 6.625061 8.659674 4.892242 3.495313 7.467191 40 H 5.117390 7.194187 2.523085 5.650477 6.195316 41 H 4.219151 4.538854 4.937986 10.732935 4.603404 42 H 7.173519 6.291066 8.289608 14.944962 7.188402 43 H 6.753628 6.154164 7.454869 14.720716 7.032634 44 H 3.256415 3.964561 4.097181 10.995531 4.117108 45 H 2.506699 4.183899 2.765157 9.239672 3.738900 46 H 5.634484 6.952885 2.992054 9.638424 6.658664 47 H 6.632905 7.925450 3.468257 10.536370 7.740581 48 H 6.093624 6.953550 4.180964 11.328248 6.997034 11 12 13 14 15 11 C 0.000000 12 C 2.526302 0.000000 13 C 3.381315 1.554404 0.000000 14 C 4.799861 2.546126 1.566521 0.000000 15 C 5.893469 3.919558 2.562851 1.534375 0.000000 16 C 5.448729 2.969394 2.523560 1.504088 2.481462 17 C 7.208048 4.788181 4.820244 3.915467 4.674642 18 C 6.664434 4.388018 4.275554 3.671817 4.348054 19 C 10.364866 8.981358 8.941570 8.924030 9.262669 20 C 7.375875 5.370803 5.290336 4.935093 5.478709 21 C 8.362444 6.411665 6.534248 6.147628 6.770247 22 C 9.241420 7.494030 7.602548 7.346149 7.885111 23 C 9.245760 7.690045 7.640431 7.546368 7.933464 24 C 8.361172 6.846806 6.609636 6.600961 6.870137 25 C 7.385029 5.646666 5.353196 5.238647 5.560272 26 C 3.315806 2.517401 1.524939 2.537702 2.999466 27 C 3.722376 3.583839 2.533581 3.623597 3.667090 28 C 4.395233 4.725831 3.809249 4.771642 4.660701 29 C 4.718085 5.085874 4.353234 5.125939 5.099417 30 C 4.397955 4.398235 3.851349 4.424175 4.640333 31 C 3.703084 3.113824 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221571 6.626671 7.632710 33 H 1.081136 2.864005 3.581333 4.878678 5.915739 34 H 4.348773 2.649792 1.923948 2.490864 3.089811 35 H 4.926138 2.741776 2.169480 1.093749 2.155306 36 H 8.127574 5.746475 5.879529 4.951718 5.673790 37 H 8.603115 6.560166 6.823098 6.313134 7.049171 38 H 10.077545 8.354327 8.563909 8.277697 8.864935 39 H 8.611900 7.306336 6.952717 7.077460 7.211556 40 H 6.837024 5.160002 4.636958 4.613526 4.786592 41 H 3.993253 3.821019 2.723372 3.863668 3.820098 42 H 5.551336 6.133881 5.437070 6.177028 6.063779 43 H 5.053263 5.079347 4.700524 5.098659 5.352890 44 H 2.733055 1.091520 2.188686 2.822057 4.231912 45 H 3.303834 1.091504 2.178042 2.727100 4.173356 46 H 6.063209 4.221512 2.782761 2.168562 1.092273 47 H 6.849313 4.714169 3.515363 2.173012 1.093181 48 H 5.880304 4.242537 2.829617 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723021 3.030347 2.503243 3.718616 1.402686 22 C 5.979346 4.407669 3.774770 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865428 6.248512 5.761995 10.309396 6.772738 27 C 4.874939 7.242073 6.561826 10.547121 7.382000 28 C 6.129814 8.534529 7.914652 11.883455 8.762111 29 C 6.579100 8.991442 8.559319 12.931489 9.557760 30 C 5.873344 8.218710 7.969338 12.748244 9.103309 31 C 4.531326 6.856551 6.616183 11.505549 7.773929 32 H 6.741478 7.896116 7.011026 8.851185 7.099613 33 H 5.736687 7.635836 7.223041 11.285560 8.081092 34 H 2.449660 4.201272 3.186520 7.115451 3.795529 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214827 6.607067 2.939322 37 H 4.829298 2.743825 2.729640 4.584180 2.162435 38 H 6.867827 5.072264 4.649485 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032263 2.685528 4.595045 2.151186 41 H 4.892389 7.140807 6.284270 9.784111 6.917903 42 H 7.643610 10.058284 9.635943 13.949760 10.628324 43 H 6.517759 8.777416 8.669673 13.640839 9.878352 44 H 3.392242 5.150894 5.019922 9.901028 6.141739 45 H 2.548462 3.918944 3.537075 8.146972 4.487901 46 H 2.767506 4.802521 4.192127 8.574526 5.087121 47 H 2.691467 4.483711 4.393808 9.427054 5.577737 48 H 3.436176 5.707920 5.404759 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047082 7.939998 6.727508 27 C 8.712149 9.622834 9.383107 8.163022 7.075891 28 C 10.095526 11.006742 10.743116 9.501269 8.438007 29 C 10.854730 11.865664 11.728578 10.541323 9.396700 30 C 10.334793 11.445408 11.470924 10.378075 9.144934 31 C 8.979942 10.114065 10.200403 9.159586 7.895192 32 H 7.863272 8.312574 8.054171 7.301122 6.793854 33 H 9.097787 10.059904 10.117576 9.212753 8.157655 34 H 5.122226 6.015250 5.862926 4.746645 3.557324 35 H 6.804017 8.074535 8.405270 7.547483 6.171944 36 H 2.933090 4.252955 5.274952 5.285585 4.288873 37 H 1.085241 2.133554 3.390275 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157055 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061624 8.690717 7.419077 6.433229 42 H 11.932222 12.932250 12.766461 11.558677 10.435731 43 H 11.063349 12.226195 12.334885 11.287929 10.022118 44 H 7.104902 8.264782 8.581044 7.804157 6.566972 45 H 5.426133 6.531033 6.836354 6.118683 4.925841 46 H 6.444856 7.430753 7.308462 6.149029 4.919355 47 H 6.777244 7.931297 8.083841 7.115972 5.805075 48 H 7.833634 8.935940 8.936115 7.822005 6.540065 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385505 32 H 5.661073 5.657064 6.495026 7.264895 7.268787 33 H 3.144017 3.636096 4.050632 4.069381 3.624416 34 H 3.196939 3.610567 4.996136 5.879241 5.637251 35 H 2.762678 4.041123 4.999205 5.054948 4.101711 36 H 7.302307 8.318030 9.605197 10.031169 9.213572 37 H 8.343084 9.152523 10.522669 11.167962 10.523649 38 H 10.065107 10.645774 12.031843 12.861319 12.395011 39 H 8.165881 8.204644 9.489150 10.621789 10.600083 40 H 5.909475 6.141800 7.481229 8.488871 8.328955 41 H 2.146787 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147950 1.084159 2.165279 43 H 3.412529 3.871327 3.381941 2.165236 1.084497 44 H 2.733470 3.980154 4.918406 4.974899 4.042816 45 H 3.462140 4.492182 5.717542 6.138476 5.431927 46 H 3.323525 3.655205 4.737289 5.442464 5.225142 47 H 4.009438 4.729173 5.642468 5.963505 5.409585 48 H 2.667164 3.192820 3.930591 4.238966 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517462 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436908 4.969702 4.928105 0.000000 35 H 2.830110 7.123367 4.804308 3.491883 0.000000 36 H 7.853698 8.695379 8.562199 5.242908 5.204747 37 H 9.145784 8.313514 9.276256 5.649025 6.816192 38 H 11.047803 9.062158 10.901311 7.037893 8.943668 39 H 9.458341 7.363674 9.485200 5.033743 8.086503 40 H 7.138373 6.440999 7.567645 2.774483 5.629788 41 H 3.369232 5.303915 4.179202 3.168284 4.521700 42 H 3.390745 8.052859 4.836603 6.932976 6.062350 43 H 2.135914 8.060515 4.146369 6.558655 4.573263 44 H 2.800116 5.152984 2.699858 3.637905 2.572076 45 H 4.103607 4.586095 3.797620 2.551771 3.016618 46 H 4.248948 7.402216 6.237035 2.666751 3.062500 47 H 4.430941 8.585873 6.843254 3.901284 2.516601 48 H 3.068135 7.892705 5.739328 3.759896 2.475938 36 37 38 39 40 36 H 0.000000 37 H 2.315593 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299500 4.958348 4.303131 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217827 8.816836 10.106203 7.359029 5.454688 42 H 11.094029 12.251208 13.933172 11.597921 9.507672 43 H 9.722773 11.168830 13.144496 11.562313 9.247866 44 H 6.042579 7.113361 9.072074 8.320282 6.123825 45 H 4.824909 5.522098 7.348618 6.693081 4.614355 46 H 5.813775 6.882167 8.457154 6.374378 4.037624 47 H 5.373997 6.966379 8.862344 7.533017 5.145529 48 H 6.704002 8.113990 9.926100 8.087162 5.701083 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954073 2.524588 0.000000 44 H 4.464554 5.974712 4.522590 0.000000 45 H 4.568105 7.197551 6.081195 1.773211 0.000000 46 H 3.496105 6.397847 6.060032 4.768061 4.402618 47 H 4.898595 6.877930 5.989147 4.920124 4.819583 48 H 3.556903 5.136210 4.548397 4.419690 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715753551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000021 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2871 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 0.000000014 -0.000000687 -0.000000940 2 9 -0.000000022 0.000000062 -0.000000183 3 9 0.000000868 0.000001165 0.000000491 4 8 -0.000000155 0.000000378 0.000000811 5 7 -0.000000175 0.000000318 0.000000300 6 7 -0.000000557 0.000000126 0.000000553 7 7 -0.000000675 0.000000434 0.000001045 8 7 0.000000333 -0.000000607 0.000000044 9 7 -0.000000175 -0.000000541 0.000000055 10 6 -0.000000453 0.000000714 0.000001120 11 6 -0.000000306 0.000000582 0.000000664 12 6 -0.000000978 0.000000120 0.000000439 13 6 0.000000082 -0.000000322 0.000000006 14 6 -0.000000053 0.000000502 -0.000000148 15 6 0.000000730 -0.000000007 -0.000000636 16 6 -0.000000186 -0.000000396 -0.000000740 17 6 -0.000000250 -0.000001065 -0.000000201 18 6 -0.000000113 -0.000000194 -0.000001098 19 6 -0.000000703 -0.000000092 -0.000000479 20 6 -0.000000218 -0.000000591 -0.000000192 21 6 -0.000000337 -0.000000859 -0.000000041 22 6 -0.000000557 -0.000000698 -0.000000210 23 6 -0.000000108 -0.000000572 -0.000000395 24 6 0.000000205 -0.000000338 0.000000046 25 6 0.000000127 -0.000000291 -0.000000283 26 6 0.000000256 0.000000399 0.000000360 27 6 0.000000263 0.000000777 0.000000316 28 6 0.000000745 0.000000763 0.000000630 29 6 0.000000321 0.000000936 0.000000287 30 6 0.000000450 0.000000523 -0.000000030 31 6 0.000000509 0.000000042 0.000000522 32 1 -0.000000720 0.000000507 0.000001123 33 1 -0.000000297 0.000000317 0.000000809 34 1 0.000000356 0.000000526 -0.000001061 35 1 0.000000075 -0.000000487 -0.000000358 36 1 -0.000000362 -0.000001023 -0.000000799 37 1 -0.000000519 -0.000001047 -0.000000517 38 1 -0.000000651 -0.000000926 -0.000000415 39 1 0.000000058 0.000000008 -0.000000150 40 1 0.000000146 -0.000000043 -0.000000204 41 1 0.000000613 0.000000689 0.000000270 42 1 0.000000631 0.000001052 0.000000353 43 1 0.000000335 0.000000459 0.000000121 44 1 -0.000000233 -0.000000178 0.000000297 45 1 -0.000000258 -0.000000444 -0.000000008 46 1 0.000000595 0.000000044 -0.000000425 47 1 0.000000656 -0.000000158 -0.000000704 48 1 0.000000693 0.000000123 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001172 RMS 0.000000145 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= -1.08D-10 DEPred=-8.42D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.64D-05 DXMaxT set to 5.56D-02 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00295 0.00307 0.00361 0.00770 Eigenvalues --- 0.00952 0.01091 0.01368 0.01480 0.01617 Eigenvalues --- 0.01791 0.01870 0.02035 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02173 0.02174 0.02176 Eigenvalues --- 0.02184 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02234 0.02251 0.02259 0.02264 0.02291 Eigenvalues --- 0.02376 0.02462 0.02505 0.03105 0.04401 Eigenvalues --- 0.04666 0.04914 0.05205 0.05516 0.05580 Eigenvalues --- 0.05616 0.05946 0.06285 0.06480 0.07093 Eigenvalues --- 0.07242 0.08297 0.08364 0.09586 0.12716 Eigenvalues --- 0.14987 0.15258 0.15788 0.15918 0.15984 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16017 0.16039 0.16159 0.16723 0.18579 Eigenvalues --- 0.18875 0.19756 0.20804 0.21528 0.22039 Eigenvalues --- 0.22378 0.22908 0.23149 0.23338 0.23628 Eigenvalues --- 0.23969 0.24111 0.24656 0.24900 0.24949 Eigenvalues --- 0.25022 0.25076 0.25140 0.25836 0.26466 Eigenvalues --- 0.27036 0.28864 0.29325 0.29749 0.30877 Eigenvalues --- 0.31856 0.33215 0.33642 0.34451 0.34543 Eigenvalues --- 0.34586 0.34687 0.34733 0.34837 0.35325 Eigenvalues --- 0.35414 0.35453 0.35460 0.35485 0.35493 Eigenvalues --- 0.35677 0.35842 0.35920 0.36013 0.36259 Eigenvalues --- 0.38542 0.39617 0.40875 0.41641 0.42297 Eigenvalues --- 0.43003 0.44224 0.44875 0.45399 0.46444 Eigenvalues --- 0.46701 0.46826 0.47018 0.47570 0.47827 Eigenvalues --- 0.47969 0.48025 0.50107 0.50852 0.52266 Eigenvalues --- 0.53041 0.53985 0.54715 0.56214 0.58985 Eigenvalues --- 0.62627 0.65413 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.74896259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36151529D-03 Quartic linear search produced a step of -0.01820. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 -0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 -0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 -0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 -0.00000 0.00000 0.00000 2.19731 R16 2.04404 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0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 -0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 -0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 -0.00000 0.00000 0.00000 1.56348 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.525925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976563 6.690076 2 9 0 -2.017279 10.804795 2.789885 3 9 0 2.371030 9.380294 -0.060148 4 8 0 1.086115 8.435269 4.457242 5 7 0 1.114028 11.201018 5.099612 6 7 0 2.097951 10.929546 5.983422 7 7 0 2.721399 12.601932 4.591109 8 7 0 -0.484287 7.381148 6.490646 9 7 0 3.759683 4.203437 11.983765 10 6 0 3.035312 11.794291 5.636902 11 6 0 1.504517 12.195413 4.278956 12 6 0 -0.112849 10.439026 5.104452 13 6 0 -0.055270 9.197286 4.171210 14 6 0 -1.348769 8.336822 4.372329 15 6 0 -1.355676 7.109364 3.451674 16 6 0 -1.468506 7.891443 5.803965 17 6 0 -2.181127 7.280778 8.049669 18 6 0 -0.860605 7.035202 7.770816 19 6 0 2.978825 4.687701 11.271181 20 6 0 0.126611 6.441834 8.683642 21 6 0 -0.106606 6.377089 10.065288 22 6 0 0.822439 5.801284 10.916241 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265139 5.349535 9.018672 25 6 0 1.326780 5.924709 8.175829 26 6 0 0.059179 9.650888 2.719803 27 6 0 1.176795 9.302227 1.959870 28 6 0 1.284524 9.731911 0.645661 29 6 0 0.311482 10.509848 0.036805 30 6 0 -0.808042 10.865458 0.782490 31 6 0 -0.913192 10.435048 2.095242 32 1 0 3.978294 11.847485 6.164107 33 1 0 0.877776 12.587156 3.489914 34 1 0 0.930484 8.013145 5.323458 35 1 0 -2.212014 8.965296 4.135444 36 1 0 -2.731216 7.072875 8.956082 37 1 0 -1.014751 6.796971 10.485667 38 1 0 0.635322 5.758345 11.983838 39 1 0 3.189798 4.949164 8.616818 40 1 0 1.514896 5.971628 7.109104 41 1 0 1.957091 8.698102 2.405434 42 1 0 0.430843 10.827319 -0.992936 43 1 0 -1.601437 11.471648 0.359181 44 1 0 -0.937912 11.093204 4.816807 45 1 0 -0.267782 10.114790 6.135106 46 1 0 -0.468123 6.498716 3.631727 47 1 0 -2.243968 6.499155 3.635052 48 1 0 -1.360428 7.415290 2.402656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646208 4.245679 4.790708 0.000000 5 N 5.435510 3.911128 5.614108 2.839505 0.000000 6 N 5.901494 5.210505 6.244957 3.094262 1.350156 7 N 7.622756 5.378585 5.668853 4.478075 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368180 9 N 9.351330 12.707425 13.182718 9.039078 10.166474 10 C 7.187348 5.883306 6.222943 4.058817 2.081342 11 C 6.600488 4.068686 5.244383 3.787549 1.347138 12 C 4.086373 3.019580 5.827835 2.423106 1.444258 13 C 4.035696 2.888187 4.881067 1.401871 2.498825 14 C 2.847080 3.006979 5.879846 2.438353 3.846807 15 C 3.717683 3.812072 5.601639 2.954917 5.055371 16 C 1.739097 4.227700 7.165650 2.938622 4.256628 17 C 1.715562 6.333315 9.534109 4.991318 5.910090 18 C 2.544037 6.352748 8.790160 4.090193 5.328088 19 C 8.191610 11.589318 12.279611 8.003523 9.164553 20 C 3.984007 7.639900 9.493462 4.770418 6.039047 21 C 4.701756 8.728502 10.848151 6.091706 7.029807 22 C 6.076025 9.956746 11.648543 6.980406 7.941997 23 C 6.766861 10.229110 11.236554 6.788438 7.994274 24 C 6.296972 9.321843 9.933941 5.631918 7.136101 25 C 4.981515 8.000397 8.992376 4.493186 6.111285 26 C 5.262793 2.376572 3.625742 2.356060 3.029703 27 C 6.423862 3.626120 2.347927 2.645129 3.669786 28 C 7.592985 4.080524 1.342497 4.030979 4.693082 29 C 7.835976 3.617952 2.350964 4.944107 5.172409 30 C 6.920042 2.344263 3.608636 4.795566 4.737562 31 C 5.599671 1.355821 4.067471 3.684479 3.704399 32 H 7.964629 6.958411 6.885614 4.787621 3.123314 33 H 6.800465 3.471051 5.011657 4.268172 2.137364 34 H 4.126052 4.785563 5.738248 0.976085 3.200989 35 H 2.840241 2.287402 6.227320 3.355911 4.121969 36 H 2.450495 7.242853 10.613647 6.055386 6.833727 37 H 4.426248 8.734574 11.373271 6.590871 7.275776 38 H 6.774122 10.818120 12.696014 8.001174 8.788880 39 H 7.122377 9.764999 9.777271 5.820694 7.467612 40 H 4.923661 7.381831 7.984369 3.644963 5.616518 41 H 6.563624 4.514596 2.591491 2.244458 3.772789 42 H 8.869626 4.505945 2.593897 5.987965 6.142112 43 H 7.358556 2.554592 4.508891 5.765123 5.469797 44 H 4.161916 2.314439 6.137414 3.360147 2.074141 45 H 3.484467 3.837623 6.773772 2.732958 2.039985 46 H 4.214197 4.653053 5.476698 2.616747 5.173928 47 H 3.468746 4.393658 6.576752 3.938780 5.960586 48 H 4.611251 3.474211 4.883690 3.353692 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414145 0.000000 9 N 9.165479 11.236731 7.634362 0.000000 10 C 1.321554 1.358127 5.708966 9.921112 0.000000 11 C 2.204493 1.320416 5.658981 11.327910 2.085245 12 C 2.429163 3.602033 3.377887 10.060021 3.468596 13 C 3.304723 4.413368 2.976944 10.026386 4.294692 14 C 4.604098 5.899601 2.479498 10.055601 5.724806 15 C 5.738561 6.934635 3.173095 10.363778 6.782665 16 C 4.688485 6.419893 1.304078 8.895240 5.961921 17 C 5.991110 8.019419 2.306489 7.761466 7.307837 18 C 5.207086 7.343689 1.378452 6.864029 6.510045 19 C 8.227816 10.359763 6.488553 1.162767 9.069284 20 C 5.596152 7.837637 2.462669 5.394483 6.811164 21 C 6.499736 8.758592 3.732137 4.832547 7.669964 22 C 7.229018 9.479565 4.877437 3.510003 8.287603 23 C 7.167902 9.369279 5.090805 2.592461 8.130441 24 C 6.354307 8.509333 4.251789 3.512689 7.318772 25 C 5.518128 7.705873 2.870717 4.835512 6.619458 26 C 4.054968 4.392933 4.434674 11.366154 4.686257 27 C 4.436854 4.494138 5.194004 11.538954 4.815084 28 C 5.530613 5.086078 6.543594 12.854690 5.677248 29 C 6.223333 5.561133 7.216237 13.942409 6.358469 30 C 5.958070 5.475205 6.695392 13.809968 6.260943 31 C 4.942616 4.912737 5.369343 12.587757 5.475543 32 H 2.100226 2.150186 6.322138 9.609771 1.081661 33 H 3.233278 2.147509 6.161342 12.277526 3.145338 34 H 3.209973 4.980028 1.939929 8.177893 4.338850 35 H 5.084201 6.145837 3.322881 10.951375 6.147521 36 H 6.857949 8.908112 3.349940 7.715718 8.158527 37 H 6.858375 9.077566 4.072205 5.636128 8.055231 38 H 8.055159 10.287800 5.836280 3.489896 9.081640 39 H 6.625094 8.659711 4.892244 3.495313 7.467231 40 H 5.117428 7.194226 2.523088 5.650477 6.195358 41 H 4.219145 4.538858 4.937980 10.732930 4.603405 42 H 7.173513 6.291062 8.289606 14.944958 7.188397 43 H 6.753624 6.154159 7.454870 14.720716 7.032629 44 H 3.256415 3.964562 4.097178 10.995525 4.117108 45 H 2.506697 4.183898 2.765156 9.239664 3.738898 46 H 5.634488 6.952892 2.992050 9.638423 6.658671 47 H 6.632908 7.925453 3.468256 10.536373 7.740585 48 H 6.093625 6.953552 4.180962 11.328247 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381317 1.554405 0.000000 14 C 4.799863 2.546128 1.566521 0.000000 15 C 5.893471 3.919560 2.562852 1.534375 0.000000 16 C 5.448731 2.969394 2.523559 1.504088 2.481461 17 C 7.208043 4.788174 4.820240 3.915467 4.674645 18 C 6.664433 4.388013 4.275551 3.671816 4.348055 19 C 10.364870 8.981355 8.941570 8.924030 9.262669 20 C 7.375876 5.370799 5.290334 4.935094 5.478710 21 C 8.362431 6.411651 6.534241 6.147626 6.770251 22 C 9.241410 7.494018 7.602542 7.346148 7.885114 23 C 9.245764 7.690042 7.640430 7.546368 7.933464 24 C 8.361190 6.846814 6.609642 6.600964 6.870136 25 C 7.385047 5.646675 5.353203 5.238650 5.560271 26 C 3.315805 2.517401 1.524938 2.537702 2.999467 27 C 3.722376 3.583838 2.533579 3.623595 3.667089 28 C 4.395232 4.725831 3.809248 4.771641 4.660700 29 C 4.718083 5.085875 4.353233 5.125939 5.099416 30 C 4.397952 4.398238 3.851349 4.424175 4.640333 31 C 3.703081 3.113826 2.564708 3.126884 3.618822 32 H 3.129604 4.454669 5.221574 6.626676 7.632714 33 H 1.081136 2.864006 3.581334 4.878678 5.915740 34 H 4.348777 2.649794 1.923948 2.490865 3.089810 35 H 4.926140 2.741779 2.169481 1.093748 2.155305 36 H 8.127566 5.746466 5.879525 4.951718 5.673795 37 H 8.603090 6.560143 6.823085 6.313130 7.049176 38 H 10.077527 8.354309 8.563900 8.277694 8.864939 39 H 8.611930 7.306352 6.952728 7.077465 7.211554 40 H 6.837057 5.160023 4.636973 4.613531 4.786588 41 H 3.993255 3.821017 2.723370 3.863665 3.820096 42 H 5.551334 6.133883 5.437069 6.177027 6.063778 43 H 5.053259 5.079351 4.700524 5.098660 5.352891 44 H 2.733058 1.091520 2.188688 2.822056 4.231914 45 H 3.303835 1.091504 2.178041 2.727102 4.173357 46 H 6.063214 4.221515 2.782763 2.168563 1.092273 47 H 6.849314 4.714169 3.515363 2.173012 1.093181 48 H 5.880305 4.242539 2.829617 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612661 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774770 2.452764 2.424660 23 C 6.328226 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160217 3.763010 2.486338 3.720302 1.402033 26 C 3.865427 6.248510 5.761992 10.309395 6.772736 27 C 4.874936 7.242068 6.561821 10.547117 7.381995 28 C 6.129812 8.534525 7.914647 11.883450 8.762106 29 C 6.579099 8.991440 8.559316 12.931486 9.557757 30 C 5.873345 8.218709 7.969336 12.748242 9.103309 31 C 4.531327 6.856551 6.616182 11.505549 7.773929 32 H 6.741484 7.896115 7.011029 8.851195 7.099618 33 H 5.736688 7.635830 7.223038 11.285562 8.081091 34 H 2.449663 4.201274 3.186523 7.115454 3.795532 35 H 2.118944 4.261421 4.332147 9.806190 5.702906 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829296 2.743827 2.729640 4.584180 2.162435 38 H 6.867826 5.072264 4.649485 2.673232 3.408406 39 H 6.186190 5.882594 4.633900 2.675540 3.408173 40 H 3.780182 4.032261 2.685527 4.595045 2.151186 41 H 4.892384 7.140801 6.284263 9.784105 6.917897 42 H 7.643609 10.058283 9.635940 13.949756 10.628321 43 H 6.517761 8.777417 8.669673 13.640839 9.878352 44 H 3.392238 5.150881 5.019912 9.901022 6.141731 45 H 2.548463 3.918937 3.537068 8.146964 4.487894 46 H 2.767503 4.802522 4.192125 8.574525 5.087120 47 H 2.691466 4.483718 4.393812 9.427056 5.577741 48 H 3.436176 5.707924 5.404760 10.243026 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043718 9.087553 9.047081 7.940003 6.727513 27 C 8.712139 9.622825 9.383103 8.163024 7.075893 28 C 10.095516 11.006733 10.743111 9.501270 8.438009 29 C 10.854722 11.865656 11.728575 10.541326 9.396703 30 C 10.334787 11.445402 11.470923 10.378080 9.144939 31 C 8.979936 10.114060 10.200402 9.159591 7.895198 32 H 7.863260 8.312565 8.054180 7.301151 6.793882 33 H 9.097774 10.059893 10.117578 9.212768 8.157671 34 H 5.122225 6.015249 5.862929 4.746654 3.557335 35 H 6.804014 8.074533 8.405270 7.547486 6.171947 36 H 2.933093 4.252956 5.274951 5.285583 4.288871 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265550 9.061613 8.690711 7.419077 6.433230 42 H 11.932214 12.932242 12.766457 11.558679 10.435733 43 H 11.063344 12.226190 12.334885 11.287935 10.022124 44 H 7.104883 8.264765 8.581037 7.804161 6.566977 45 H 5.426115 6.531016 6.836346 6.118685 4.925846 46 H 6.444858 7.430754 7.308461 6.149025 4.919351 47 H 6.777252 7.931304 8.083844 7.115970 5.805073 48 H 7.833636 8.935941 8.936114 7.822004 6.540064 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661072 5.657062 6.495021 7.264890 7.268782 33 H 3.144016 3.636097 4.050634 4.069381 3.624413 34 H 3.196935 3.610558 4.996127 5.879234 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101714 36 H 7.302304 8.318026 9.605193 10.031167 9.213571 37 H 8.343070 9.152509 10.522655 11.167949 10.523638 38 H 10.065097 10.645761 12.031830 12.861308 12.395002 39 H 8.165891 8.204651 9.489156 10.621795 10.600092 40 H 5.909487 6.141810 7.481237 8.488879 8.328965 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147950 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974909 4.042827 45 H 3.462139 4.492178 5.717539 6.138477 5.431931 46 H 3.323529 3.655207 4.737289 5.442466 5.225144 47 H 4.009438 4.729172 5.642466 5.963503 5.409584 48 H 2.667165 3.192819 3.930590 4.238965 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517460 0.000000 33 H 3.127978 4.160725 0.000000 34 H 4.436906 4.969709 4.928107 0.000000 35 H 2.830113 7.123371 4.804309 3.491885 0.000000 36 H 7.853697 8.695375 8.562191 5.242910 5.204745 37 H 9.145773 8.313488 9.276232 5.649019 6.816187 38 H 11.047795 9.062138 10.901293 7.037890 8.943664 39 H 9.458351 7.363719 9.485226 5.033756 8.086507 40 H 7.138386 6.441044 7.567673 2.774502 5.629793 41 H 3.369231 5.303914 4.179205 3.168273 4.521699 42 H 3.390745 8.052852 4.836602 6.932969 6.062352 43 H 2.135914 8.060510 4.146365 6.558652 4.573267 44 H 2.800125 5.152983 2.699863 3.637906 2.572078 45 H 4.103611 4.586092 3.797622 2.551769 3.016624 46 H 4.248951 7.402223 6.237039 2.666749 3.062500 47 H 4.430941 8.585878 6.843253 3.901285 2.516598 48 H 3.068136 7.892707 5.739328 3.759892 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315600 0.000000 38 H 4.714750 2.458861 0.000000 39 H 6.299496 4.958349 4.303132 0.000000 40 H 4.759574 4.299010 4.958041 2.474657 0.000000 41 H 8.217820 8.816820 10.106189 7.359035 5.454696 42 H 11.094027 12.251196 13.933161 11.597927 9.507680 43 H 9.722773 11.168820 13.144488 11.562323 9.247877 44 H 6.042564 7.113332 9.072050 8.320294 6.123841 45 H 4.824900 5.522072 7.348597 6.693090 4.614370 46 H 5.813778 6.882170 8.457156 6.374373 4.037616 47 H 5.374005 6.966391 8.862355 7.533012 5.145521 48 H 6.704006 8.113993 9.926103 8.087158 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974722 4.522601 0.000000 45 H 4.568098 7.197552 6.081201 1.773211 0.000000 46 H 3.496105 6.397847 6.060034 4.768064 4.402617 47 H 4.898593 6.877928 5.989146 4.920123 4.819585 48 H 3.556900 5.136209 4.548398 4.419694 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716421356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000000770 -0.000000784 2 9 0.000000162 -0.000000070 -0.000000022 3 9 0.000000913 0.000001171 0.000000404 4 8 0.000000186 0.000000093 0.000000625 5 7 -0.000000299 0.000000228 0.000000413 6 7 -0.000000503 0.000000416 0.000000710 7 7 -0.000000364 0.000000612 0.000001018 8 7 -0.000000103 -0.000000306 -0.000000351 9 7 -0.000000358 -0.000000370 -0.000000132 10 6 -0.000000682 0.000000297 0.000001052 11 6 -0.000000670 0.000000277 0.000000875 12 6 -0.000000500 -0.000000282 0.000000227 13 6 -0.000000000 0.000000306 -0.000000091 14 6 0.000000205 -0.000000023 -0.000000218 15 6 0.000000690 -0.000000008 -0.000000548 16 6 0.000000311 -0.000000272 -0.000000344 17 6 -0.000000211 -0.000000861 -0.000000487 18 6 -0.000000092 -0.000000539 -0.000000581 19 6 -0.000000196 -0.000000522 0.000000007 20 6 -0.000000145 -0.000000606 -0.000000285 21 6 -0.000000399 -0.000000778 -0.000000456 22 6 -0.000000420 -0.000000789 -0.000000322 23 6 -0.000000308 -0.000000421 -0.000000342 24 6 0.000000025 -0.000000207 -0.000000101 25 6 -0.000000057 -0.000000219 -0.000000237 26 6 0.000000026 0.000000409 0.000000171 27 6 0.000000607 0.000000669 0.000000119 28 6 0.000000439 0.000000944 0.000000546 29 6 0.000000502 0.000000878 0.000000225 30 6 0.000000482 0.000000493 0.000000051 31 6 0.000000149 0.000000370 0.000000227 32 1 -0.000000681 0.000000564 0.000001131 33 1 -0.000000412 0.000000449 0.000000641 34 1 0.000000181 0.000000201 -0.000000181 35 1 0.000000096 -0.000000271 -0.000000417 36 1 -0.000000325 -0.000001092 -0.000000756 37 1 -0.000000569 -0.000001050 -0.000000503 38 1 -0.000000610 -0.000000984 -0.000000380 39 1 0.000000095 0.000000039 -0.000000063 40 1 0.000000153 -0.000000005 -0.000000196 41 1 0.000000502 0.000000782 0.000000237 42 1 0.000000652 0.000001022 0.000000393 43 1 0.000000346 0.000000438 0.000000149 44 1 -0.000000349 -0.000000060 0.000000123 45 1 -0.000000297 -0.000000266 0.000000117 46 1 0.000000621 0.000000127 -0.000000457 47 1 0.000000634 -0.000000177 -0.000000731 48 1 0.000000724 0.000000164 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000065 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 21 DE= -2.00D-11 DEPred=-1.53D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.13D-05 DXMaxT set to 5.56D-02 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00225 0.00244 0.00308 0.00354 0.00771 Eigenvalues --- 0.00954 0.01070 0.01307 0.01533 0.01622 Eigenvalues --- 0.01791 0.01872 0.02037 0.02055 0.02067 Eigenvalues --- 0.02129 0.02138 0.02172 0.02174 0.02177 Eigenvalues --- 0.02189 0.02203 0.02206 0.02210 0.02228 Eigenvalues --- 0.02234 0.02251 0.02259 0.02266 0.02321 Eigenvalues --- 0.02369 0.02455 0.02504 0.03099 0.04369 Eigenvalues --- 0.04671 0.04885 0.05204 0.05529 0.05543 Eigenvalues --- 0.05613 0.05922 0.06249 0.06491 0.07099 Eigenvalues --- 0.07299 0.08318 0.08463 0.09582 0.12687 Eigenvalues --- 0.15204 0.15384 0.15721 0.15912 0.15945 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16016 0.16042 0.16178 0.16756 0.18628 Eigenvalues --- 0.19019 0.19628 0.20578 0.21743 0.21983 Eigenvalues --- 0.22210 0.22743 0.22947 0.23345 0.23632 Eigenvalues --- 0.23964 0.24165 0.24684 0.24865 0.24958 Eigenvalues --- 0.25020 0.25101 0.25115 0.25830 0.26515 Eigenvalues --- 0.27297 0.29027 0.29496 0.29653 0.30966 Eigenvalues --- 0.32027 0.33279 0.33625 0.34461 0.34533 Eigenvalues --- 0.34587 0.34692 0.34799 0.34980 0.35324 Eigenvalues --- 0.35414 0.35456 0.35459 0.35487 0.35494 Eigenvalues --- 0.35679 0.35835 0.35920 0.36044 0.36181 Eigenvalues --- 0.38688 0.39374 0.40944 0.41621 0.42287 Eigenvalues --- 0.42956 0.44240 0.45248 0.45421 0.46558 Eigenvalues --- 0.46712 0.46836 0.47073 0.47520 0.47833 Eigenvalues --- 0.47977 0.48092 0.50321 0.51357 0.52159 Eigenvalues --- 0.52825 0.53751 0.54349 0.56054 0.59137 Eigenvalues --- 0.62590 0.65650 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.63105342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25466909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 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2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13578 0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 -0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.046929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976551 6.690074 2 9 0 -2.017276 10.804807 2.789890 3 9 0 2.371007 9.380269 -0.060165 4 8 0 1.086110 8.435268 4.457240 5 7 0 1.114046 11.201009 5.099612 6 7 0 2.097954 10.929533 5.983437 7 7 0 2.721442 12.601895 4.591113 8 7 0 -0.484288 7.381164 6.490652 9 7 0 3.759696 4.203465 11.983769 10 6 0 3.035332 11.794261 5.636918 11 6 0 1.504558 12.195390 4.278950 12 6 0 -0.112842 10.439034 5.104446 13 6 0 -0.055271 9.197290 4.171208 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355694 7.109376 3.451678 16 6 0 -1.468509 7.891454 5.803970 17 6 0 -2.181136 7.280762 8.049665 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978835 4.687723 11.271183 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106639 6.377028 10.065282 22 6 0 0.822410 5.801229 10.916235 23 6 0 2.016674 5.281581 10.396192 24 6 0 2.265176 5.349616 9.018683 25 6 0 1.326812 5.924784 8.175839 26 6 0 0.059174 9.650887 2.719799 27 6 0 1.176783 9.302217 1.959860 28 6 0 1.284507 9.731896 0.645650 29 6 0 0.311467 10.509838 0.036797 30 6 0 -0.808051 10.865457 0.782488 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978309 11.847447 6.164134 33 1 0 0.877832 12.587134 3.489896 34 1 0 0.930480 8.013151 5.323460 35 1 0 -2.212017 8.965313 4.135453 36 1 0 -2.731229 7.072849 8.956073 37 1 0 -1.014813 6.796852 10.485657 38 1 0 0.635267 5.758239 11.983825 39 1 0 3.189861 4.949301 8.616835 40 1 0 1.514953 5.971751 7.109122 41 1 0 1.957077 8.698087 2.405421 42 1 0 0.430823 10.827305 -0.992946 43 1 0 -1.601444 11.471652 0.359181 44 1 0 -0.937895 11.093220 4.816795 45 1 0 -0.267784 10.114802 6.135100 46 1 0 -0.468143 6.498723 3.631727 47 1 0 -2.243988 6.499172 3.635061 48 1 0 -1.360449 7.415302 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646212 4.245678 4.790714 0.000000 5 N 5.435531 3.911134 5.614120 2.839498 0.000000 6 N 5.901502 5.210511 6.244990 3.094263 1.350156 7 N 7.622778 5.378604 5.668867 4.478059 2.191980 8 N 2.556527 5.269443 7.420400 2.777058 4.368167 9 N 9.351332 12.707420 13.182719 9.039073 10.166449 10 C 7.187360 5.883319 6.222976 4.058810 2.081342 11 C 6.600516 4.068703 5.244384 3.787533 1.347138 12 C 4.086397 3.019575 5.827838 2.423105 1.444258 13 C 4.035705 2.888186 4.881068 1.401871 2.498825 14 C 2.847079 3.006977 5.879845 2.438352 3.846806 15 C 3.717667 3.812068 5.601634 2.954920 5.055370 16 C 1.739096 4.227700 7.165649 2.938621 4.256626 17 C 1.715562 6.333323 9.534111 4.991322 5.910108 18 C 2.544037 6.352750 8.790163 4.090195 5.328090 19 C 8.191612 11.589313 12.279613 8.003519 9.164530 20 C 3.984007 7.639900 9.493466 4.770418 6.039041 21 C 4.701755 8.728522 10.848173 6.091727 7.029847 22 C 6.076024 9.956761 11.648563 6.980423 7.942026 23 C 6.766863 10.229106 11.236557 6.788434 7.994256 24 C 6.296975 9.321822 9.933924 5.631891 7.136036 25 C 4.981517 8.000375 8.992358 4.493156 6.111219 26 C 5.262799 2.376571 3.625742 2.356063 3.029710 27 C 6.423866 3.626120 2.347927 2.645133 3.669795 28 C 7.592987 4.080524 1.342497 4.030984 4.693094 29 C 7.835979 3.617952 2.350964 4.944111 5.172422 30 C 6.920047 2.344263 3.608636 4.795568 4.737575 31 C 5.599679 1.355821 4.067471 3.684480 3.704409 32 H 7.964634 6.958424 6.885658 4.787616 3.123314 33 H 6.800502 3.471073 5.011635 4.268153 2.137364 34 H 4.126055 4.785560 5.738253 0.976084 3.200975 35 H 2.840243 2.287400 6.227319 3.355911 4.121969 36 H 2.450494 7.242862 10.613649 6.055391 6.833749 37 H 4.426247 8.734613 11.373310 6.590910 7.275858 38 H 6.774120 10.818146 12.696046 8.001201 8.788934 39 H 7.122380 9.764964 9.777235 5.820649 7.467511 40 H 4.923666 7.381791 7.984328 3.644900 5.616404 41 H 6.563626 4.514595 2.591491 2.244464 3.772796 42 H 8.869628 4.505946 2.593898 5.987969 6.142126 43 H 7.358562 2.554593 4.508891 5.765125 5.469810 44 H 4.161954 2.314431 6.137407 3.360147 2.074142 45 H 3.484487 3.837611 6.773777 2.732961 2.039984 46 H 4.214181 4.653049 5.476691 2.616750 5.173926 47 H 3.468721 4.393655 6.576746 3.938781 5.960585 48 H 4.611238 3.474207 4.883684 3.353696 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417711 6.414124 0.000000 9 N 9.165443 11.236679 7.634363 0.000000 10 C 1.321554 1.358127 5.708942 9.921058 0.000000 11 C 2.204493 1.320416 5.658968 11.327874 2.085245 12 C 2.429163 3.602033 3.377885 10.060016 3.468596 13 C 3.304727 4.413365 2.976943 10.026383 4.294693 14 C 4.604094 5.899599 2.479499 10.055603 5.724802 15 C 5.738562 6.934631 3.173102 10.363787 6.782664 16 C 4.688474 6.419888 1.304078 8.895240 5.961911 17 C 5.991114 8.019434 2.306489 7.761469 7.307842 18 C 5.207075 7.343683 1.378452 6.864030 6.510032 19 C 8.227782 10.359715 6.488553 1.162767 9.069234 20 C 5.596134 7.837618 2.462669 5.394484 6.811140 21 C 6.499769 8.758627 3.732143 4.832546 7.669994 22 C 7.229039 9.479586 4.877441 3.510003 8.287620 23 C 7.167871 9.369239 5.090806 2.592461 8.130397 24 C 6.354223 8.509236 4.251785 3.512689 7.318669 25 C 5.518044 7.705782 2.870711 4.835513 6.619360 26 C 4.054984 4.392941 4.434674 11.366151 4.686272 27 C 4.436878 4.494145 5.194004 11.538953 4.815106 28 C 5.530642 5.086094 6.543595 12.854690 5.677279 29 C 6.223360 5.561158 7.216237 13.942408 6.358501 30 C 5.958090 5.475231 6.695391 13.809965 6.260971 31 C 4.942631 4.912756 5.369342 12.587754 5.475563 32 H 2.100226 2.150186 6.322110 9.609703 1.081661 33 H 3.233278 2.147509 6.161334 12.277496 3.145339 34 H 3.209961 4.980005 1.939926 8.177889 4.338830 35 H 5.084197 6.145842 3.322881 10.951375 6.147521 36 H 6.857958 8.908134 3.349940 7.715724 8.158538 37 H 6.858452 9.077653 4.072216 5.636126 8.055311 38 H 8.055209 10.287855 5.836286 3.489895 9.081691 39 H 6.624969 8.659564 4.892237 3.495315 7.467078 40 H 5.117291 7.194081 2.523076 5.650476 6.195205 41 H 4.219170 4.538856 4.937982 10.732930 4.603422 42 H 7.173541 6.291090 8.289606 14.944958 7.188433 43 H 6.753643 6.154189 7.454869 14.720713 7.032657 44 H 3.256413 3.964566 4.097184 10.995526 4.117109 45 H 2.506693 4.183898 2.765152 9.239666 3.738896 46 H 5.634490 6.952883 2.992059 9.638435 6.658667 47 H 6.632905 7.925450 3.468264 10.536385 7.740582 48 H 6.093631 6.953553 4.180969 11.328257 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381314 1.554405 0.000000 14 C 4.799863 2.546127 1.566520 0.000000 15 C 5.893468 3.919559 2.562851 1.534376 0.000000 16 C 5.448732 2.969399 2.523560 1.504088 2.481461 17 C 7.208065 4.788198 4.820249 3.915467 4.674634 18 C 6.664435 4.388024 4.275555 3.671817 4.348054 19 C 10.364838 8.981352 8.941567 8.924031 9.262678 20 C 7.375868 5.370806 5.290337 4.935095 5.478713 21 C 8.362472 6.411694 6.534265 6.147634 6.770246 22 C 9.241438 7.494052 7.602561 7.346154 7.885112 23 C 9.245738 7.690041 7.640429 7.546369 7.933472 24 C 8.361114 6.846779 6.609620 6.600960 6.870152 25 C 7.384974 5.646637 5.353178 5.238645 5.560287 26 C 3.315808 2.517401 1.524939 2.537701 2.999463 27 C 3.722374 3.583840 2.533580 3.623594 3.667085 28 C 4.395236 4.725833 3.809249 4.771640 4.660694 29 C 4.718095 5.085875 4.353233 5.125937 5.099410 30 C 4.397969 4.398236 3.851349 4.424174 4.640328 31 C 3.703095 3.113824 2.564708 3.126883 3.618818 32 H 3.129604 4.454669 5.221576 6.626671 7.632714 33 H 1.081136 2.864007 3.581328 4.878680 5.915736 34 H 4.348757 2.649791 1.923947 2.490866 3.089817 35 H 4.926147 2.741776 2.169480 1.093748 2.155305 36 H 8.127595 5.746493 5.879535 4.951717 5.673781 37 H 8.603177 6.560219 6.823128 6.313145 7.049165 38 H 10.077583 8.354362 8.563930 8.277703 8.864932 39 H 8.611811 7.306291 6.952689 7.077456 7.211576 40 H 6.836934 5.159947 4.636921 4.613520 4.786616 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551347 6.133883 5.437070 6.177025 6.063772 43 H 5.053280 5.079348 4.700524 5.098658 5.352885 44 H 2.733063 1.091520 2.188689 2.822061 4.231916 45 H 3.303837 1.091503 2.178040 2.727096 4.173354 46 H 6.063206 4.221516 2.782763 2.168563 1.092273 47 H 6.849313 4.714169 3.515363 2.173012 1.093181 48 H 5.880304 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865428 6.248516 5.761996 10.309393 6.772739 27 C 4.874936 7.242073 6.561825 10.547117 7.381998 28 C 6.129812 8.534529 7.914651 11.883450 8.762109 29 C 6.579098 8.991444 8.559318 12.931485 9.557759 30 C 5.873345 8.218715 7.969339 12.748240 9.103310 31 C 4.531327 6.856557 6.616185 11.505546 7.773930 32 H 6.741470 7.896113 7.011009 8.851132 7.099586 33 H 5.736694 7.635860 7.223046 11.285536 8.081089 34 H 2.449662 4.201278 3.186524 7.115450 3.795532 35 H 2.118944 4.261423 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032270 2.685529 4.595044 2.151186 41 H 4.892385 7.140805 6.284267 9.784106 6.917901 42 H 7.643608 10.058286 9.635942 13.949756 10.628323 43 H 6.517761 8.777422 8.669675 13.640837 9.878353 44 H 3.392251 5.150916 5.019933 9.901024 6.141745 45 H 2.548462 3.918961 3.537081 8.146967 4.487904 46 H 2.767503 4.802511 4.192125 8.574536 5.087125 47 H 2.691465 4.483700 4.393808 9.427067 5.577743 48 H 3.436176 5.707915 5.404760 10.243035 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043741 9.087572 9.047080 7.939982 6.727491 27 C 8.712162 9.622845 9.383104 8.163004 7.075872 28 C 10.095539 11.006752 10.743112 9.501251 8.437989 29 C 10.854743 11.865675 11.728575 10.541307 9.396684 30 C 10.334808 11.445420 11.470922 10.378060 9.144919 31 C 8.979958 10.114077 10.200401 9.159571 7.895177 32 H 7.863284 8.312575 8.054125 7.301033 6.793772 33 H 9.097818 10.059924 10.117558 9.212701 8.157607 34 H 5.122244 6.015264 5.862926 4.746631 3.557306 35 H 6.804022 8.074539 8.405270 7.547480 6.171941 36 H 2.933085 4.252952 5.274957 5.285595 4.288882 37 H 1.085240 2.133553 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265574 9.061633 8.690713 7.419057 6.433209 42 H 11.932235 12.932261 12.766458 11.558661 10.435715 43 H 11.063364 12.226207 12.334883 11.287915 10.022104 44 H 7.104933 8.264805 8.581043 7.804134 6.566948 45 H 5.426164 6.531055 6.836350 6.118655 4.925810 46 H 6.444853 7.430753 7.308471 6.149047 4.919373 47 H 6.777236 7.931293 8.083852 7.115997 5.805101 48 H 7.833634 8.935942 8.936122 7.822018 6.540077 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657090 6.495059 7.264929 7.268814 33 H 3.144009 3.636078 4.050618 4.069376 3.624421 34 H 3.196937 3.610563 4.996132 5.879238 5.637248 35 H 2.762679 4.041123 4.999205 5.054949 4.101712 36 H 7.302311 8.318031 9.605197 10.031171 9.213576 37 H 8.343112 9.152550 10.522695 11.167988 10.523678 38 H 10.065127 10.645792 12.031861 12.861338 12.395031 39 H 8.165852 8.204613 9.489119 10.621760 10.600056 40 H 5.909441 6.141764 7.481195 8.488839 8.328926 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733471 3.980155 4.918407 4.974899 4.042817 45 H 3.462138 4.492182 5.717542 6.138476 5.431926 46 H 3.323525 3.655202 4.737283 5.442459 5.225138 47 H 4.009435 4.729168 5.642461 5.963497 5.409578 48 H 2.667161 3.192815 3.930584 4.238958 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127987 4.160726 0.000000 34 H 4.436906 4.969690 4.928087 0.000000 35 H 2.830112 7.123368 4.804320 3.491885 0.000000 36 H 7.853704 8.695378 8.562228 5.242915 5.204746 37 H 9.145813 8.313563 9.276321 5.649055 6.816203 38 H 11.047823 9.062184 10.901352 7.037914 8.943674 39 H 9.458314 7.363546 9.485118 5.033716 8.086496 40 H 7.138344 6.440880 7.567563 2.774439 5.629780 41 H 3.369231 5.303939 4.179180 3.168279 4.521699 42 H 3.390744 8.052896 4.836599 6.932973 6.062350 43 H 2.135915 8.060542 4.146382 6.558653 4.573266 44 H 2.800116 5.152983 2.699871 3.637905 2.572081 45 H 4.103605 4.586089 3.797626 2.551770 3.016612 46 H 4.248946 7.402221 6.237028 2.666759 3.062500 47 H 4.430936 8.585874 6.843253 3.901291 2.516598 48 H 3.068131 7.892714 5.739323 3.759900 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458859 0.000000 39 H 6.299511 4.958349 4.303132 0.000000 40 H 4.759591 4.299011 4.958040 2.474655 0.000000 41 H 8.217825 8.816861 10.106221 7.358995 5.454648 42 H 11.094030 12.251234 13.933191 11.597892 9.507642 43 H 9.722779 11.168859 13.144516 11.562288 9.247840 44 H 6.042603 7.113417 9.072110 8.320241 6.123779 45 H 4.824928 5.522155 7.348655 6.693035 4.614298 46 H 5.813763 6.882157 8.457149 6.374402 4.037654 47 H 5.373982 6.966359 8.862334 7.533053 5.145572 48 H 6.703994 8.113987 9.926100 8.087178 5.701101 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464555 5.974712 4.522591 0.000000 45 H 4.568106 7.197552 6.081194 1.773211 0.000000 46 H 3.496101 6.397840 6.060029 4.768067 4.402618 47 H 4.898590 6.877921 5.989140 4.920127 4.819580 48 H 3.556898 5.136201 4.548391 4.419692 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715233868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000032 -0.000012 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000382 -0.000000724 -0.000000761 2 9 0.000000014 0.000000009 -0.000000134 3 9 0.000000953 0.000001176 0.000000373 4 8 0.000000288 0.000000265 0.000000012 5 7 -0.000000413 0.000000721 0.000000294 6 7 -0.000000368 0.000000113 0.000000748 7 7 -0.000000598 0.000000838 0.000001003 8 7 -0.000000214 -0.000000209 -0.000000300 9 7 -0.000000354 -0.000000400 -0.000000122 10 6 -0.000000765 0.000000263 0.000001008 11 6 -0.000000540 -0.000000106 0.000000849 12 6 -0.000000431 -0.000000420 0.000000253 13 6 -0.000000149 0.000000759 -0.000000061 14 6 0.000000230 0.000000020 -0.000000296 15 6 0.000000702 -0.000000091 -0.000000480 16 6 0.000000417 -0.000000608 -0.000000406 17 6 -0.000000142 -0.000000761 -0.000000644 18 6 -0.000000051 -0.000000685 -0.000000567 19 6 -0.000000240 -0.000000453 -0.000000063 20 6 -0.000000157 -0.000000537 -0.000000187 21 6 -0.000000404 -0.000000782 -0.000000626 22 6 -0.000000170 -0.000000852 -0.000000388 23 6 -0.000000448 -0.000000375 -0.000000226 24 6 -0.000000090 -0.000000239 -0.000000101 25 6 0.000000002 -0.000000247 -0.000000189 26 6 0.000000395 0.000000157 0.000000272 27 6 0.000000423 0.000000702 0.000000262 28 6 0.000000329 0.000000959 0.000000677 29 6 0.000000629 0.000000824 0.000000190 30 6 0.000000428 0.000000501 0.000000073 31 6 0.000000256 0.000000363 0.000000284 32 1 -0.000000681 0.000000576 0.000001129 33 1 -0.000000352 0.000000417 0.000000726 34 1 0.000000103 0.000000085 -0.000000009 35 1 0.000000101 -0.000000295 -0.000000348 36 1 -0.000000251 -0.000001083 -0.000000723 37 1 -0.000000542 -0.000000987 -0.000000513 38 1 -0.000000573 -0.000000959 -0.000000400 39 1 0.000000073 0.000000013 -0.000000022 40 1 0.000000100 -0.000000024 -0.000000197 41 1 0.000000547 0.000000767 0.000000273 42 1 0.000000662 0.000001014 0.000000403 43 1 0.000000311 0.000000457 0.000000157 44 1 -0.000000258 -0.000000087 0.000000189 45 1 -0.000000333 -0.000000175 0.000000208 46 1 0.000000620 0.000000131 -0.000000480 47 1 0.000000600 -0.000000208 -0.000000737 48 1 0.000000723 0.000000177 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000076 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 22 DE= 6.82D-12 DEPred=-2.05D-11 R=-3.33D-01 Trust test=-3.33D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00241 0.00265 0.00307 0.00346 0.00770 Eigenvalues --- 0.00952 0.01042 0.01370 0.01502 0.01617 Eigenvalues --- 0.01791 0.01870 0.02037 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02180 Eigenvalues --- 0.02189 0.02203 0.02205 0.02210 0.02228 Eigenvalues --- 0.02234 0.02251 0.02259 0.02265 0.02299 Eigenvalues --- 0.02374 0.02469 0.02509 0.03098 0.04410 Eigenvalues --- 0.04665 0.04881 0.05206 0.05467 0.05549 Eigenvalues --- 0.05614 0.05889 0.06322 0.06492 0.07082 Eigenvalues --- 0.07268 0.08315 0.08512 0.09611 0.12662 Eigenvalues --- 0.15142 0.15290 0.15761 0.15860 0.15932 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16005 Eigenvalues --- 0.16016 0.16043 0.16167 0.16789 0.18594 Eigenvalues --- 0.18983 0.19339 0.20624 0.21601 0.21943 Eigenvalues --- 0.22171 0.22727 0.22929 0.23339 0.23623 Eigenvalues --- 0.23935 0.23998 0.24659 0.24893 0.24960 Eigenvalues --- 0.25032 0.25098 0.25117 0.25812 0.26495 Eigenvalues --- 0.27282 0.28971 0.29500 0.29739 0.31008 Eigenvalues --- 0.31908 0.33433 0.33670 0.34461 0.34528 Eigenvalues --- 0.34591 0.34686 0.34790 0.34907 0.35326 Eigenvalues --- 0.35414 0.35455 0.35456 0.35485 0.35496 Eigenvalues --- 0.35675 0.35849 0.35894 0.36028 0.36195 Eigenvalues --- 0.38639 0.39308 0.41000 0.41633 0.42288 Eigenvalues --- 0.42925 0.44256 0.45042 0.45406 0.46494 Eigenvalues --- 0.46703 0.46850 0.46945 0.47484 0.47769 Eigenvalues --- 0.47983 0.48039 0.50382 0.51054 0.52183 Eigenvalues --- 0.52286 0.53591 0.54286 0.55956 0.59168 Eigenvalues --- 0.62584 0.65635 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.29916930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40654005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78439 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 -0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92789 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24154 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 0.00001 0.00001 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 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0.00000 -3.14080 D85 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 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3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000033 0.000004 NO Predicted change in Energy=-1.736815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976565 6.690077 2 9 0 -2.017278 10.804798 2.789886 3 9 0 2.371023 9.380286 -0.060154 4 8 0 1.086116 8.435272 4.457243 5 7 0 1.114031 11.201019 5.099611 6 7 0 2.097951 10.929550 5.983426 7 7 0 2.721406 12.601929 4.591107 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759682 4.203434 11.983766 10 6 0 3.035314 11.794292 5.636905 11 6 0 1.504525 12.195409 4.278951 12 6 0 -0.112847 10.439030 5.104451 13 6 0 -0.055269 9.197289 4.171210 14 6 0 -1.348768 8.336826 4.372331 15 6 0 -1.355676 7.109366 3.451677 16 6 0 -1.468504 7.891448 5.803967 17 6 0 -2.181127 7.280778 8.049669 18 6 0 -0.860604 7.035203 7.770817 19 6 0 2.978824 4.687698 11.271181 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106614 6.377074 10.065288 22 6 0 0.822432 5.801269 10.916240 23 6 0 2.016667 5.281563 10.396191 24 6 0 2.265146 5.349548 9.018675 25 6 0 1.326786 5.924723 8.175832 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176792 9.302225 1.959866 28 6 0 1.284518 9.731907 0.645657 29 6 0 0.311477 10.509843 0.036801 30 6 0 -0.808045 10.865456 0.782489 31 6 0 -0.913192 10.435049 2.095242 32 1 0 3.978294 11.847488 6.164114 33 1 0 0.877788 12.587150 3.489904 34 1 0 0.930484 8.013149 5.323459 35 1 0 -2.212013 8.965299 4.135446 36 1 0 -2.731217 7.072875 8.956082 37 1 0 -1.014765 6.796944 10.485666 38 1 0 0.635308 5.758318 11.983835 39 1 0 3.189810 4.949189 8.616822 40 1 0 1.514908 5.971653 7.109109 41 1 0 1.957089 8.698099 2.405430 42 1 0 0.430834 10.827311 -0.992941 43 1 0 -1.601441 11.471647 0.359180 44 1 0 -0.937909 11.093208 4.816805 45 1 0 -0.267781 10.114795 6.135105 46 1 0 -0.468125 6.498716 3.631732 47 1 0 -2.243969 6.499159 3.635055 48 1 0 -1.360425 7.415290 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911127 5.614114 2.839503 0.000000 6 N 5.901494 5.210505 6.244969 3.094264 1.350156 7 N 7.622759 5.378587 5.668861 4.478072 2.191980 8 N 2.556528 5.269446 7.420400 2.777061 4.368179 9 N 9.351331 12.707427 13.182723 9.039080 10.166477 10 C 7.187348 5.883306 6.222956 4.058817 2.081342 11 C 6.600492 4.068686 5.244384 3.787544 1.347138 12 C 4.086375 3.019578 5.827838 2.423105 1.444258 13 C 4.035697 2.888187 4.881068 1.401871 2.498825 14 C 2.847080 3.006979 5.879845 2.438352 3.846807 15 C 3.717680 3.812074 5.601636 2.954917 5.055370 16 C 1.739097 4.227700 7.165649 2.938621 4.256627 17 C 1.715562 6.333315 9.534109 4.991319 5.910094 18 C 2.544037 6.352748 8.790161 4.090194 5.328091 19 C 8.191611 11.589319 12.279616 8.003525 9.164556 20 C 3.984007 7.639901 9.493465 4.770420 6.039050 21 C 4.701756 8.728508 10.848158 6.091712 7.029820 22 C 6.076025 9.956751 11.648550 6.980412 7.942009 23 C 6.766862 10.229111 11.236558 6.788439 7.994277 24 C 6.296973 9.321841 9.933941 5.631915 7.136094 25 C 4.981515 8.000394 8.992375 4.493181 6.111276 26 C 5.262793 2.376571 3.625742 2.356061 3.029704 27 C 6.423862 3.626120 2.347927 2.645131 3.669789 28 C 7.592983 4.080524 1.342497 4.030981 4.693087 29 C 7.835974 3.617952 2.350964 4.944109 5.172414 30 C 6.920041 2.344263 3.608636 4.795567 4.737565 31 C 5.599671 1.355821 4.067471 3.684480 3.704400 32 H 7.964628 6.958412 6.885631 4.787622 3.123314 33 H 6.800471 3.471053 5.011650 4.268165 2.137364 34 H 4.126052 4.785562 5.738249 0.976084 3.200987 35 H 2.840240 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242854 10.613647 6.055387 6.833731 37 H 4.426248 8.734584 11.373281 6.590880 7.275798 38 H 6.774122 10.818127 12.696024 8.001182 8.788898 39 H 7.122378 9.764994 9.777267 5.820688 7.467598 40 H 4.923661 7.381823 7.984362 3.644952 5.616498 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869624 4.505945 2.593898 5.987967 6.142117 43 H 7.358555 2.554592 4.508891 5.765123 5.469800 44 H 4.161920 2.314437 6.137415 3.360147 2.074141 45 H 3.484470 3.837620 6.773774 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173930 47 H 3.468742 4.393658 6.576748 3.938781 5.960586 48 H 4.611250 3.474215 4.883683 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417731 6.414143 0.000000 9 N 9.165482 11.236732 7.634363 0.000000 10 C 1.321554 1.358127 5.708963 9.921113 0.000000 11 C 2.204493 1.320416 5.658979 11.327911 2.085245 12 C 2.429163 3.602033 3.377888 10.060025 3.468596 13 C 3.304725 4.413367 2.976945 10.026388 4.294693 14 C 4.604098 5.899600 2.479498 10.055602 5.724805 15 C 5.738562 6.934634 3.173095 10.363776 6.782665 16 C 4.688483 6.419892 1.304078 8.895240 5.961919 17 C 5.991110 8.019422 2.306489 7.761467 7.307838 18 C 5.207086 7.343690 1.378451 6.864029 6.510045 19 C 8.227819 10.359764 6.488553 1.162767 9.069285 20 C 5.596154 7.837638 2.462669 5.394483 6.811165 21 C 6.499749 8.758605 3.732138 4.832547 7.669976 22 C 7.229030 9.479577 4.877439 3.510003 8.287615 23 C 7.167904 9.369280 5.090806 2.592461 8.130442 24 C 6.354298 8.509321 4.251788 3.512689 7.318760 25 C 5.518118 7.705861 2.870716 4.835512 6.619445 26 C 4.054973 4.392934 4.434675 11.366157 4.686261 27 C 4.436862 4.494141 5.194005 11.538958 4.815092 28 C 5.530623 5.086084 6.543595 12.854694 5.677259 29 C 6.223342 5.561141 7.216238 13.942413 6.358479 30 C 5.958076 5.475211 6.695392 13.809970 6.260950 31 C 4.942620 4.912740 5.369343 12.587759 5.475547 32 H 2.100226 2.150186 6.322135 9.609771 1.081661 33 H 3.233278 2.147509 6.161341 12.277528 3.145338 34 H 3.209973 4.980024 1.939929 8.177895 4.338848 35 H 5.084201 6.145839 3.322882 10.951376 6.147522 36 H 6.857950 8.908116 3.349940 7.715719 8.158529 37 H 6.858395 9.077590 4.072207 5.636128 8.055253 38 H 8.055177 10.287820 5.836282 3.489896 9.081659 39 H 6.625077 8.659689 4.892242 3.495313 7.467209 40 H 5.117405 7.194201 2.523085 5.650477 6.195332 41 H 4.219155 4.538860 4.937982 10.732935 4.603413 42 H 7.173522 6.291071 8.289606 14.944962 7.188409 43 H 6.753629 6.154165 7.454870 14.720718 7.032636 44 H 3.256413 3.964563 4.097180 10.995530 4.117108 45 H 2.506694 4.183898 2.765156 9.239669 3.738896 46 H 5.634492 6.952893 2.992049 9.638420 6.658673 47 H 6.632909 7.925452 3.468258 10.536373 7.740586 48 H 6.093626 6.953551 4.180962 11.328245 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381315 1.554405 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893469 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664435 4.388016 4.275552 3.671816 4.348053 19 C 10.364872 8.981359 8.941572 8.924031 9.262668 20 C 7.375879 5.370803 5.290337 4.935094 5.478708 21 C 8.362445 6.411663 6.534248 6.147628 6.770247 22 C 9.241423 7.494029 7.602548 7.346149 7.885111 23 C 9.245766 7.690046 7.640433 7.546368 7.933463 24 C 8.361180 6.846811 6.609640 6.600963 6.870136 25 C 7.385037 5.646670 5.353200 5.238649 5.560271 26 C 3.315804 2.517402 1.524938 2.537702 2.999466 27 C 3.722375 3.583840 2.533580 3.623594 3.667087 28 C 4.395233 4.725833 3.809248 4.771640 4.660697 29 C 4.718086 5.085877 4.353233 5.125938 5.099414 30 C 4.397955 4.398238 3.851349 4.424174 4.640332 31 C 3.703082 3.113826 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632716 33 H 1.081136 2.864007 3.581331 4.878676 5.915737 34 H 4.348773 2.649793 1.923948 2.490864 3.089809 35 H 4.926141 2.741779 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673792 37 H 8.603113 6.560161 6.823096 6.313134 7.049172 38 H 10.077546 8.354324 8.563909 8.277697 8.864935 39 H 8.611912 7.306343 6.952723 7.077463 7.211555 40 H 6.837035 5.160009 4.636964 4.613528 4.786591 41 H 3.993253 3.821020 2.723372 3.863665 3.820094 42 H 5.551338 6.133885 5.437070 6.177026 6.063775 43 H 5.053262 5.079351 4.700524 5.098659 5.352890 44 H 2.733060 1.091520 2.188688 2.822057 4.231915 45 H 3.303836 1.091503 2.178040 2.727101 4.173356 46 H 6.063214 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173012 1.093181 48 H 5.880302 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486338 3.720302 1.402033 26 C 3.865427 6.248511 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129811 8.534526 7.914649 11.883454 8.762109 29 C 6.579098 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531327 6.856551 6.616182 11.505551 7.773930 32 H 6.741481 7.896114 7.011028 8.851195 7.099618 33 H 5.736688 7.635836 7.223042 11.285564 8.081095 34 H 2.449662 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261421 4.332147 9.806191 5.702906 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186189 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643608 10.058282 9.635941 13.949760 10.628323 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392240 5.150886 5.019917 9.901026 6.141736 45 H 2.548463 3.918941 3.537072 8.146969 4.487898 46 H 2.767501 4.802517 4.192121 8.574522 5.087117 47 H 2.691467 4.483715 4.393811 9.427057 5.577741 48 H 3.436176 5.707922 5.404758 10.243024 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043725 9.087559 9.047083 7.940001 6.727511 27 C 8.712146 9.622832 9.383106 8.163023 7.075891 28 C 10.095523 11.006740 10.743114 9.501269 8.438007 29 C 10.854728 11.865662 11.728578 10.541324 9.396701 30 C 10.334793 11.445408 11.470925 10.378078 9.144937 31 C 8.979942 10.114066 10.200404 9.159589 7.895196 32 H 7.863272 8.312577 8.054180 7.301138 6.793868 33 H 9.097788 10.059906 10.117581 9.212760 8.157661 34 H 5.122231 6.015255 5.862931 4.746652 3.557331 35 H 6.804017 8.074535 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285585 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265558 9.061621 8.690715 7.419077 6.433229 42 H 11.932221 12.932249 12.766461 11.558678 10.435731 43 H 11.063349 12.226196 12.334886 11.287933 10.022121 44 H 7.104896 8.264776 8.581042 7.804159 6.566973 45 H 5.426128 6.531028 6.836350 6.118682 4.925841 46 H 6.444852 7.430749 7.308458 6.149025 4.919351 47 H 6.777248 7.931301 8.083844 7.115974 5.805078 48 H 7.833634 8.935939 8.936112 7.822002 6.540063 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661077 5.657073 6.495035 7.264903 7.268791 33 H 3.144011 3.636090 4.050628 4.069378 3.624412 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101712 36 H 7.302305 8.318027 9.605193 10.031167 9.213571 37 H 8.343081 9.152519 10.522665 11.167959 10.523648 38 H 10.065106 10.645771 12.031840 12.861318 12.395011 39 H 8.165885 8.204646 9.489151 10.621791 10.600087 40 H 5.909479 6.141802 7.481229 8.488872 8.328958 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974909 4.042826 45 H 3.462139 4.492179 5.717541 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009437 4.729170 5.642462 5.963499 5.409580 48 H 2.667163 3.192814 3.930584 4.238962 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517465 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436906 4.969708 4.928102 0.000000 35 H 2.830112 7.123371 4.804311 3.491885 0.000000 36 H 7.853697 8.695375 8.562198 5.242911 5.204745 37 H 9.145783 8.313509 9.276255 5.649029 6.816191 38 H 11.047803 9.062158 10.901312 7.037897 8.943668 39 H 9.458345 7.363696 9.485208 5.033750 8.086505 40 H 7.138378 6.441018 7.567652 2.774491 5.629790 41 H 3.369232 5.303926 4.179197 3.168276 4.521699 42 H 3.390745 8.052867 4.836600 6.932970 6.062350 43 H 2.135914 8.060518 4.146367 6.558652 4.573266 44 H 2.800124 5.152982 2.699867 3.637906 2.572080 45 H 4.103610 4.586089 3.797625 2.551769 3.016624 46 H 4.248954 7.402227 6.237037 2.666750 3.062500 47 H 4.430939 8.585879 6.843250 3.901286 2.516596 48 H 3.068137 7.892708 5.739323 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315594 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759577 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816832 10.106200 7.359030 5.454689 42 H 11.094026 12.251205 13.933170 11.597923 9.507673 43 H 9.722772 11.168829 13.144496 11.562317 9.247870 44 H 6.042570 7.113352 9.072066 8.320286 6.123830 45 H 4.824905 5.522092 7.348613 6.693081 4.614356 46 H 5.813772 6.882163 8.457150 6.374374 4.037619 47 H 5.374001 6.966383 8.862349 7.533019 5.145530 48 H 6.704004 8.113990 9.926100 8.087158 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522600 0.000000 45 H 4.568101 7.197554 6.081201 1.773211 0.000000 46 H 3.496108 6.397849 6.060037 4.768066 4.402617 47 H 4.898592 6.877923 5.989142 4.920124 4.819584 48 H 3.556895 5.136205 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714330089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000019 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3143 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000108 -0.000000797 -0.000000627 2 9 0.000000117 -0.000000044 -0.000000043 3 9 0.000000823 0.000001203 0.000000442 4 8 0.000000338 0.000000308 0.000000041 5 7 -0.000000516 0.000000044 0.000000413 6 7 -0.000000586 0.000000441 0.000000727 7 7 -0.000000364 0.000000391 0.000001128 8 7 -0.000000028 -0.000000336 -0.000000435 9 7 -0.000000362 -0.000000373 -0.000000116 10 6 -0.000000457 0.000000582 0.000000899 11 6 -0.000000580 0.000000403 0.000000956 12 6 -0.000000279 -0.000000094 0.000000100 13 6 -0.000000022 0.000000201 -0.000000028 14 6 0.000000209 -0.000000142 -0.000000385 15 6 0.000000594 0.000000020 -0.000000485 16 6 0.000000125 -0.000000307 -0.000000346 17 6 -0.000000278 -0.000000848 -0.000000641 18 6 -0.000000085 -0.000000532 -0.000000360 19 6 -0.000000289 -0.000000446 -0.000000132 20 6 -0.000000154 -0.000000560 -0.000000337 21 6 -0.000000414 -0.000000808 -0.000000448 22 6 -0.000000415 -0.000000795 -0.000000367 23 6 -0.000000232 -0.000000483 -0.000000192 24 6 -0.000000010 -0.000000201 -0.000000089 25 6 -0.000000045 -0.000000192 -0.000000252 26 6 0.000000208 0.000000364 0.000000106 27 6 0.000000457 0.000000692 0.000000276 28 6 0.000000567 0.000000921 0.000000439 29 6 0.000000588 0.000000836 0.000000257 30 6 0.000000360 0.000000524 0.000000193 31 6 0.000000166 0.000000332 0.000000169 32 1 -0.000000738 0.000000532 0.000001110 33 1 -0.000000428 0.000000422 0.000000681 34 1 0.000000097 0.000000043 0.000000177 35 1 0.000000125 -0.000000236 -0.000000370 36 1 -0.000000332 -0.000001090 -0.000000767 37 1 -0.000000541 -0.000001049 -0.000000494 38 1 -0.000000610 -0.000000973 -0.000000383 39 1 0.000000108 0.000000037 -0.000000069 40 1 0.000000184 -0.000000031 -0.000000206 41 1 0.000000484 0.000000767 0.000000289 42 1 0.000000683 0.000001021 0.000000363 43 1 0.000000333 0.000000449 0.000000132 44 1 -0.000000393 -0.000000103 0.000000173 45 1 -0.000000366 -0.000000246 0.000000159 46 1 0.000000675 0.000000142 -0.000000455 47 1 0.000000670 -0.000000171 -0.000000749 48 1 0.000000722 0.000000181 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000045 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 23 DE= -1.27D-11 DEPred=-1.74D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00240 0.00307 0.00343 0.00771 Eigenvalues --- 0.00950 0.01028 0.01331 0.01529 0.01623 Eigenvalues --- 0.01792 0.01874 0.02034 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02170 0.02174 0.02178 Eigenvalues --- 0.02188 0.02203 0.02205 0.02210 0.02228 Eigenvalues --- 0.02234 0.02250 0.02258 0.02264 0.02359 Eigenvalues --- 0.02376 0.02457 0.02510 0.03101 0.04393 Eigenvalues --- 0.04677 0.04856 0.05203 0.05423 0.05548 Eigenvalues --- 0.05620 0.05900 0.06332 0.06493 0.07092 Eigenvalues --- 0.07329 0.08316 0.08543 0.09612 0.12663 Eigenvalues --- 0.15115 0.15408 0.15753 0.15885 0.15930 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16018 0.16048 0.16166 0.16754 0.18589 Eigenvalues --- 0.18998 0.19396 0.20543 0.21743 0.21909 Eigenvalues --- 0.22137 0.22733 0.22949 0.23388 0.23646 Eigenvalues --- 0.23971 0.24167 0.24672 0.24869 0.24972 Eigenvalues --- 0.25027 0.25098 0.25117 0.25816 0.26509 Eigenvalues --- 0.27460 0.28967 0.29600 0.29708 0.31122 Eigenvalues --- 0.32238 0.33449 0.33591 0.34459 0.34523 Eigenvalues --- 0.34590 0.34698 0.34798 0.35005 0.35326 Eigenvalues --- 0.35415 0.35455 0.35458 0.35489 0.35495 Eigenvalues --- 0.35676 0.35851 0.35918 0.36044 0.36189 Eigenvalues --- 0.38554 0.39338 0.41010 0.41637 0.42314 Eigenvalues --- 0.43070 0.44283 0.45352 0.45563 0.46513 Eigenvalues --- 0.46717 0.46851 0.47130 0.47457 0.47721 Eigenvalues --- 0.47984 0.48048 0.50493 0.50638 0.52191 Eigenvalues --- 0.53117 0.53698 0.54266 0.55944 0.59189 Eigenvalues --- 0.62686 0.65911 1.26066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.71928883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04991853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -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 0.000323 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.301380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962514 7.976543 6.690072 2 9 0 -2.017275 10.804815 2.789892 3 9 0 2.370999 9.380259 -0.060169 4 8 0 1.086107 8.435265 4.457238 5 7 0 1.114053 11.201003 5.099613 6 7 0 2.097956 10.929528 5.983444 7 7 0 2.721461 12.601877 4.591112 8 7 0 -0.484290 7.381168 6.490653 9 7 0 3.759703 4.203484 11.983770 10 6 0 3.035340 11.794248 5.636924 11 6 0 1.504575 12.195378 4.278947 12 6 0 -0.112838 10.439035 5.104447 13 6 0 -0.055273 9.197290 4.171208 14 6 0 -1.348779 8.336839 4.372335 15 6 0 -1.355704 7.109381 3.451678 16 6 0 -1.468512 7.891456 5.803970 17 6 0 -2.181140 7.280754 8.049662 18 6 0 -0.860611 7.035201 7.770816 19 6 0 2.978841 4.687738 11.271184 20 6 0 0.126608 6.441841 8.683644 21 6 0 -0.106652 6.377004 10.065279 22 6 0 0.822399 5.801209 10.916231 23 6 0 2.016678 5.281591 10.396193 24 6 0 2.265191 5.349651 9.018687 25 6 0 1.326825 5.924815 8.175843 26 6 0 0.059171 9.650887 2.719799 27 6 0 1.176778 9.302212 1.959858 28 6 0 1.284501 9.731891 0.645647 29 6 0 0.311464 10.509836 0.036796 30 6 0 -0.808052 10.865460 0.782488 31 6 0 -0.913196 10.435055 2.095242 32 1 0 3.978315 11.847431 6.164144 33 1 0 0.877855 12.587120 3.489888 34 1 0 0.930476 8.013149 5.323458 35 1 0 -2.212020 8.965320 4.135457 36 1 0 -2.731234 7.072838 8.956069 37 1 0 -1.014838 6.796804 10.485652 38 1 0 0.635247 5.758199 11.983819 39 1 0 3.189888 4.949360 8.616841 40 1 0 1.514976 5.971801 7.109128 41 1 0 1.957070 8.698079 2.405418 42 1 0 0.430819 10.827302 -0.992947 43 1 0 -1.601443 11.471657 0.359183 44 1 0 -0.937889 11.093225 4.816797 45 1 0 -0.267781 10.114802 6.135100 46 1 0 -0.468155 6.498724 3.631724 47 1 0 -2.244000 6.499181 3.635061 48 1 0 -1.360459 7.415308 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909582 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646213 4.245678 4.790712 0.000000 5 N 5.435541 3.911137 5.614122 2.839495 0.000000 6 N 5.901508 5.210513 6.245002 3.094267 1.350156 7 N 7.622789 5.378609 5.668868 4.478053 2.191980 8 N 2.556527 5.269443 7.420398 2.777057 4.368162 9 N 9.351332 12.707417 13.182714 9.039070 10.166433 10 C 7.187367 5.883323 6.222986 4.058809 2.081342 11 C 6.600528 4.068707 5.244379 3.787526 1.347138 12 C 4.086407 3.019576 5.827839 2.423105 1.444258 13 C 4.035709 2.888186 4.881068 1.401871 2.498825 14 C 2.847079 3.006978 5.879843 2.438352 3.846806 15 C 3.717661 3.812068 5.601630 2.954921 5.055370 16 C 1.739096 4.227702 7.165647 2.938621 4.256627 17 C 1.715562 6.333328 9.534110 4.991324 5.910114 18 C 2.544037 6.352752 8.790161 4.090195 5.328089 19 C 8.191613 11.589310 12.279608 8.003516 9.164516 20 C 3.984007 7.639901 9.493463 4.770418 6.039036 21 C 4.701754 8.728530 10.848179 6.091735 7.029860 22 C 6.076024 9.956767 11.648567 6.980429 7.942033 23 C 6.766864 10.229105 11.236553 6.788432 7.994244 24 C 6.296976 9.321813 9.933912 5.631880 7.136006 25 C 4.981519 8.000367 8.992346 4.493143 6.111189 26 C 5.262801 2.376571 3.625742 2.356062 3.029712 27 C 6.423866 3.626120 2.347927 2.645132 3.669797 28 C 7.592987 4.080524 1.342497 4.030982 4.693097 29 C 7.835980 3.617952 2.350964 4.944110 5.172425 30 C 6.920050 2.344263 3.608636 4.795567 4.737578 31 C 5.599682 1.355821 4.067471 3.684480 3.704411 32 H 7.964639 6.958428 6.885672 4.787617 3.123314 33 H 6.800517 3.471078 5.011621 4.268142 2.137364 34 H 4.126057 4.785560 5.738251 0.976084 3.200972 35 H 2.840243 2.287402 6.227319 3.355911 4.121970 36 H 2.450493 7.242867 10.613648 6.055393 6.833757 37 H 4.426246 8.734629 11.373322 6.590925 7.275889 38 H 6.774119 10.818156 12.696054 8.001212 8.788952 39 H 7.122382 9.764949 9.777216 5.820630 7.467465 40 H 4.923668 7.381776 7.984308 3.644874 5.616355 41 H 6.563625 4.514595 2.591491 2.244463 3.772797 42 H 8.869629 4.505945 2.593898 5.987968 6.142129 43 H 7.358566 2.554592 4.508891 5.765124 5.469813 44 H 4.161967 2.314432 6.137408 3.360147 2.074142 45 H 3.484498 3.837611 6.773778 2.732961 2.039984 46 H 4.214174 4.653049 5.476688 2.616752 5.173926 47 H 3.468711 4.393655 6.576743 3.938782 5.960585 48 H 4.611232 3.474206 4.883680 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417705 6.414117 0.000000 9 N 9.165423 11.236652 7.634363 0.000000 10 C 1.321554 1.358126 5.708934 9.921031 0.000000 11 C 2.204493 1.320416 5.658962 11.327854 2.085245 12 C 2.429162 3.602034 3.377883 10.060008 3.468596 13 C 3.304730 4.413364 2.976941 10.026379 4.294695 14 C 4.604095 5.899598 2.479499 10.055603 5.724802 15 C 5.738565 6.934629 3.173105 10.363794 6.782665 16 C 4.688474 6.419888 1.304078 8.895240 5.961910 17 C 5.991116 8.019440 2.306489 7.761470 7.307845 18 C 5.207072 7.343680 1.378452 6.864030 6.510027 19 C 8.227763 10.359691 6.488553 1.162767 9.069209 20 C 5.596126 7.837609 2.462669 5.394484 6.811129 21 C 6.499780 8.758639 3.732145 4.832546 7.670004 22 C 7.229045 9.479591 4.877443 3.510003 8.287624 23 C 7.167855 9.369219 5.090806 2.592461 8.130376 24 C 6.354187 8.509193 4.251784 3.512689 7.318625 25 C 5.518008 7.705742 2.870709 4.835513 6.619319 26 C 4.054990 4.392942 4.434672 11.366148 4.686277 27 C 4.436888 4.494144 5.194002 11.538949 4.815113 28 C 5.530653 5.086095 6.543593 12.854685 5.677288 29 C 6.223369 5.561162 7.216236 13.942404 6.358511 30 C 5.958097 5.475236 6.695391 13.809961 6.260979 31 C 4.942636 4.912760 5.369341 12.587750 5.475569 32 H 2.100226 2.150186 6.322101 9.609671 1.081661 33 H 3.233277 2.147509 6.161329 12.277477 3.145338 34 H 3.209962 4.979997 1.939925 8.177887 4.338827 35 H 5.084197 6.145844 3.322881 10.951374 6.147522 36 H 6.857961 8.908142 3.349941 7.715727 8.158542 37 H 6.858481 9.077686 4.072220 5.636126 8.055343 38 H 8.055226 10.287873 5.836289 3.489895 9.081708 39 H 6.624916 8.659500 4.892234 3.495315 7.467013 40 H 5.117234 7.194019 2.523072 5.650476 6.195141 41 H 4.219181 4.538853 4.937979 10.732926 4.603429 42 H 7.173551 6.291095 8.289604 14.944953 7.188443 43 H 6.753649 6.154195 7.454868 14.720709 7.032665 44 H 3.256411 3.964568 4.097184 10.995518 4.117109 45 H 2.506689 4.183898 2.765149 9.239657 3.738894 46 H 5.634495 6.952880 2.992063 9.638443 6.658669 47 H 6.632907 7.925448 3.468268 10.536395 7.740583 48 H 6.093635 6.953552 4.180971 11.328263 6.997044 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554406 0.000000 14 C 4.799862 2.546127 1.566520 0.000000 15 C 5.893465 3.919560 2.562851 1.534376 0.000000 16 C 5.448733 2.969401 2.523561 1.504088 2.481460 17 C 7.208073 4.788205 4.820252 3.915466 4.674631 18 C 6.664434 4.388026 4.275556 3.671817 4.348054 19 C 10.364820 8.981344 8.941564 8.924032 9.262684 20 C 7.375862 5.370805 5.290336 4.935095 5.478716 21 C 8.362485 6.411707 6.534273 6.147637 6.770245 22 C 9.241445 7.494060 7.602566 7.346156 7.885113 23 C 9.245723 7.690035 7.640426 7.546370 7.933477 24 C 8.361079 6.846760 6.609609 6.600958 6.870161 25 C 7.384941 5.646617 5.353167 5.238644 5.560296 26 C 3.315806 2.517402 1.524939 2.537701 2.999462 27 C 3.722370 3.583841 2.533580 3.623593 3.667083 28 C 4.395233 4.725834 3.809248 4.771639 4.660692 29 C 4.718095 5.085876 4.353233 5.125936 5.099408 30 C 4.397971 4.398237 3.851349 4.424173 4.640326 31 C 3.703097 3.113824 2.564708 3.126883 3.618817 32 H 3.129604 4.454669 5.221578 6.626671 7.632716 33 H 1.081136 2.864009 3.581323 4.878679 5.915731 34 H 4.348750 2.649791 1.923947 2.490866 3.089818 35 H 4.926149 2.741777 2.169480 1.093748 2.155305 36 H 8.127605 5.746501 5.879537 4.951717 5.673777 37 H 8.603210 6.560245 6.823144 6.313150 7.049161 38 H 10.077602 8.354377 8.563939 8.277707 8.864931 39 H 8.611759 7.306261 6.952671 7.077453 7.211588 40 H 6.836881 5.159913 4.636899 4.613516 4.786630 41 H 3.993240 3.821021 2.723371 3.863663 3.820090 42 H 5.551347 6.133884 5.437070 6.177025 6.063769 43 H 5.053284 5.079349 4.700524 5.098659 5.352884 44 H 2.733067 1.091520 2.188690 2.822063 4.231918 45 H 3.303838 1.091503 2.178040 2.727095 4.173354 46 H 6.063203 4.221517 2.782763 2.168563 1.092273 47 H 6.849312 4.714169 3.515362 2.173012 1.093181 48 H 5.880301 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030342 2.503245 3.718614 1.402687 22 C 5.979350 4.407666 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429695 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763019 2.486339 3.720303 1.402033 26 C 3.865428 6.248518 5.761996 10.309390 6.772738 27 C 4.874935 7.242073 6.561824 10.547113 7.381997 28 C 6.129811 8.534529 7.914649 11.883446 8.762108 29 C 6.579098 8.991445 8.559318 12.931481 9.557758 30 C 5.873345 8.218717 7.969339 12.748237 9.103310 31 C 4.531328 6.856560 6.616185 11.505542 7.773930 32 H 6.741468 7.896114 7.011003 8.851102 7.099572 33 H 5.736696 7.635871 7.223047 11.285519 8.081085 34 H 2.449663 4.201280 3.186525 7.115448 3.795532 35 H 2.118944 4.261423 4.332148 9.806189 5.702906 36 H 3.492897 1.080466 2.214830 6.607073 2.939326 37 H 4.829309 2.743813 2.729643 4.584178 2.162436 38 H 6.867832 5.072258 4.649486 2.673232 3.408407 39 H 6.186183 5.882604 4.633901 2.675541 3.408173 40 H 3.780174 4.032274 2.685529 4.595044 2.151186 41 H 4.892383 7.140804 6.284265 9.784102 6.917898 42 H 7.643608 10.058286 9.635942 13.949752 10.628322 43 H 6.517762 8.777425 8.669676 13.640833 9.878353 44 H 3.392256 5.150925 5.019936 9.901017 6.141745 45 H 2.548464 3.918969 3.537083 8.146959 4.487902 46 H 2.767502 4.802506 4.192125 8.574544 5.087128 47 H 2.691464 4.483694 4.393808 9.427076 5.577747 48 H 3.436175 5.707912 5.404760 10.243040 6.527615 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043748 9.087577 9.047077 7.939971 6.727480 27 C 8.712168 9.622849 9.383100 8.162992 7.075860 28 C 10.095545 11.006757 10.743109 9.501240 8.437978 29 C 10.854750 11.865679 11.728572 10.541296 9.396673 30 C 10.334815 11.445425 11.470920 10.378050 9.144909 31 C 8.979965 10.114083 10.200398 9.159561 7.895167 32 H 7.863293 8.312577 8.054099 7.300983 6.793727 33 H 9.097833 10.059932 10.117545 9.212669 8.157577 34 H 5.122252 6.015270 5.862924 4.746620 3.557293 35 H 6.804024 8.074540 8.405270 7.547478 6.171938 36 H 2.933081 4.252950 5.274959 5.285600 4.288887 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265579 9.061637 8.690709 7.419045 6.433196 42 H 11.932242 12.932265 12.766455 11.558650 10.435704 43 H 11.063372 12.226212 12.334881 11.287906 10.022095 44 H 7.104946 8.264814 8.581038 7.804117 6.566931 45 H 5.426177 6.531064 6.836343 6.118634 4.925789 46 H 6.444852 7.430754 7.308477 6.149058 4.919384 47 H 6.777233 7.931293 8.083860 7.116013 5.805117 48 H 7.833635 8.935943 8.936127 7.822026 6.540085 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661096 5.657100 6.495071 7.264940 7.268823 33 H 3.144001 3.636065 4.050605 4.069368 3.624418 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762680 4.041123 4.999206 5.054950 4.101713 36 H 7.302313 8.318031 9.605197 10.031172 9.213579 37 H 8.343127 9.152563 10.522708 11.168002 10.523692 38 H 10.065136 10.645801 12.031870 12.861347 12.395041 39 H 8.165835 8.204594 9.489101 10.621742 10.600040 40 H 5.909421 6.141742 7.481175 8.488821 8.328909 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980156 4.918408 4.974900 4.042818 45 H 3.462138 4.492182 5.717542 6.138476 5.431927 46 H 3.323524 3.655199 4.737280 5.442456 5.225137 47 H 4.009434 4.729166 5.642458 5.963494 5.409576 48 H 2.667160 3.192812 3.930581 4.238955 3.851449 31 32 33 34 35 31 C 0.000000 32 H 6.517488 0.000000 33 H 3.127984 4.160726 0.000000 34 H 4.436906 4.969687 4.928078 0.000000 35 H 2.830113 7.123369 4.804323 3.491885 0.000000 36 H 7.853707 8.695380 8.562241 5.242917 5.204746 37 H 9.145828 8.313594 9.276355 5.649069 6.816207 38 H 11.047833 9.062200 10.901371 7.037924 8.943676 39 H 9.458298 7.363473 9.485069 5.033699 8.086492 40 H 7.138326 6.440812 7.567514 2.774412 5.629776 41 H 3.369231 5.303949 4.179165 3.168277 4.521699 42 H 3.390745 8.052909 4.836591 6.932971 6.062351 43 H 2.135915 8.060551 4.146383 6.558652 4.573267 44 H 2.800117 5.152983 2.699877 3.637906 2.572083 45 H 4.103605 4.586086 3.797629 2.551769 3.016612 46 H 4.248945 7.402223 6.237020 2.666761 3.062500 47 H 4.430935 8.585875 6.843249 3.901293 2.516597 48 H 3.068129 7.892717 5.739316 3.759902 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315563 0.000000 38 H 4.714736 2.458859 0.000000 39 H 6.299518 4.958348 4.303133 0.000000 40 H 4.759598 4.299011 4.958040 2.474655 0.000000 41 H 8.217824 8.816873 10.106230 7.358975 5.454624 42 H 11.094030 12.251248 13.933200 11.597875 9.507624 43 H 9.722782 11.168873 13.144526 11.562272 9.247824 44 H 6.042613 7.113443 9.072126 8.320214 6.123749 45 H 4.824936 5.522183 7.348671 6.693004 4.614261 46 H 5.813758 6.882153 8.457148 6.374418 4.037672 47 H 5.373975 6.966348 8.862329 7.533075 5.145597 48 H 6.703990 8.113985 9.926100 8.087188 5.701112 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464555 5.974714 4.522592 0.000000 45 H 4.568106 7.197552 6.081195 1.773211 0.000000 46 H 3.496098 6.397838 6.060027 4.768069 4.402619 47 H 4.898588 6.877918 5.989139 4.920129 4.819580 48 H 3.556896 5.136198 4.548389 4.419693 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717154738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000027 -0.000016 0.000023 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000408 -0.000000719 -0.000000697 2 9 0.000000038 -0.000000037 -0.000000103 3 9 0.000000967 0.000001178 0.000000352 4 8 0.000000450 0.000000240 -0.000000163 5 7 -0.000000601 0.000001066 0.000000292 6 7 -0.000000126 -0.000000140 0.000000841 7 7 -0.000000874 0.000000937 0.000001023 8 7 -0.000000318 -0.000000136 -0.000000338 9 7 -0.000000348 -0.000000406 -0.000000113 10 6 -0.000000765 0.000000216 0.000001017 11 6 -0.000000424 -0.000000274 0.000000636 12 6 -0.000000352 -0.000000591 0.000000182 13 6 -0.000000181 0.000000973 -0.000000014 14 6 0.000000266 -0.000000150 -0.000000346 15 6 0.000000676 -0.000000094 -0.000000477 16 6 0.000000473 -0.000000527 -0.000000415 17 6 -0.000000079 -0.000000698 -0.000000802 18 6 -0.000000066 -0.000000831 -0.000000257 19 6 -0.000000235 -0.000000465 -0.000000081 20 6 -0.000000159 -0.000000515 -0.000000247 21 6 -0.000000397 -0.000000760 -0.000000721 22 6 -0.000000060 -0.000000882 -0.000000420 23 6 -0.000000506 -0.000000347 -0.000000170 24 6 -0.000000181 -0.000000202 -0.000000150 25 6 0.000000030 -0.000000291 -0.000000124 26 6 0.000000416 0.000000147 0.000000240 27 6 0.000000494 0.000000688 0.000000227 28 6 0.000000219 0.000001034 0.000000653 29 6 0.000000684 0.000000783 0.000000190 30 6 0.000000437 0.000000493 0.000000100 31 6 0.000000180 0.000000481 0.000000197 32 1 -0.000000644 0.000000583 0.000001174 33 1 -0.000000336 0.000000404 0.000000782 34 1 0.000000012 0.000000010 0.000000271 35 1 0.000000100 -0.000000248 -0.000000352 36 1 -0.000000229 -0.000001120 -0.000000699 37 1 -0.000000556 -0.000000964 -0.000000499 38 1 -0.000000568 -0.000000951 -0.000000403 39 1 0.000000059 0.000000005 -0.000000003 40 1 0.000000097 -0.000000041 -0.000000196 41 1 0.000000526 0.000000784 0.000000275 42 1 0.000000668 0.000001004 0.000000424 43 1 0.000000316 0.000000446 0.000000166 44 1 -0.000000281 -0.000000085 0.000000141 45 1 -0.000000378 -0.000000125 0.000000251 46 1 0.000000631 0.000000157 -0.000000487 47 1 0.000000604 -0.000000210 -0.000000747 48 1 0.000000729 0.000000180 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000099 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 24 DE= 4.73D-11 DEPred=-2.30D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00236 0.00269 0.00310 0.00347 0.00770 Eigenvalues --- 0.00948 0.00988 0.01369 0.01506 0.01618 Eigenvalues --- 0.01792 0.01872 0.02030 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02167 0.02174 0.02180 Eigenvalues --- 0.02187 0.02203 0.02205 0.02211 0.02228 Eigenvalues --- 0.02234 0.02251 0.02258 0.02264 0.02332 Eigenvalues --- 0.02373 0.02473 0.02534 0.03099 0.04412 Eigenvalues --- 0.04650 0.04876 0.05210 0.05345 0.05550 Eigenvalues --- 0.05613 0.05876 0.06327 0.06494 0.07089 Eigenvalues --- 0.07265 0.08315 0.08586 0.09613 0.12642 Eigenvalues --- 0.15020 0.15308 0.15774 0.15823 0.15929 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16017 0.16048 0.16151 0.16746 0.18539 Eigenvalues --- 0.19024 0.19167 0.20705 0.21571 0.21911 Eigenvalues --- 0.22137 0.22742 0.22934 0.23348 0.23628 Eigenvalues --- 0.23874 0.23990 0.24675 0.24882 0.24984 Eigenvalues --- 0.25035 0.25074 0.25124 0.25811 0.26510 Eigenvalues --- 0.27422 0.28947 0.29556 0.29675 0.31157 Eigenvalues --- 0.31947 0.33485 0.33689 0.34454 0.34523 Eigenvalues --- 0.34590 0.34688 0.34798 0.34921 0.35327 Eigenvalues --- 0.35415 0.35455 0.35457 0.35485 0.35495 Eigenvalues --- 0.35671 0.35868 0.35879 0.36006 0.36197 Eigenvalues --- 0.38538 0.39329 0.40963 0.41643 0.42299 Eigenvalues --- 0.42956 0.44278 0.45097 0.45421 0.46475 Eigenvalues --- 0.46660 0.46860 0.47007 0.47438 0.47697 Eigenvalues --- 0.47975 0.48042 0.50146 0.50499 0.52172 Eigenvalues --- 0.52564 0.53642 0.54206 0.55900 0.59142 Eigenvalues --- 0.62527 0.65817 1.26078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.50330107D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35735801D-03 Quartic linear search produced a step of -0.82968. Iteration 1 RMS(Cart)= 0.00004215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 -0.00000 0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 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1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 -0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 0.00000 2.01206 A10 2.12084 0.00000 -0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 -0.00000 0.00000 1.85508 A18 1.92683 0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 -0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 -0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 -0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 -0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 -0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 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0.00000 0.00000 2.09447 A58 2.09718 0.00000 -0.00000 0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A60 2.09179 0.00000 -0.00000 0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 -0.00000 0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 -0.00000 -0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 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0.00000 0.00000 0.00315 D83 0.00838 0.00000 0.00000 -0.00000 0.00000 0.00838 D84 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D85 0.00636 -0.00000 -0.00000 0.00000 0.00000 0.00636 D86 3.13814 -0.00000 -0.00000 0.00000 -0.00000 3.13814 D87 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01649 0.00000 0.00000 -0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 -0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 -0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D94 0.00113 0.00000 0.00000 -0.00000 0.00000 0.00113 D95 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D96 3.13956 0.00000 -0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 -0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 -0.00000 0.00000 -0.00000 3.13834 D100 0.00439 0.00000 -0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 -0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 -0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.162466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962502 7.976561 6.690075 2 9 0 -2.017276 10.804802 2.789889 3 9 0 2.371018 9.380281 -0.060157 4 8 0 1.086115 8.435271 4.457243 5 7 0 1.114035 11.201018 5.099610 6 7 0 2.097953 10.929548 5.983427 7 7 0 2.721415 12.601921 4.591103 8 7 0 -0.484286 7.381155 6.490649 9 7 0 3.759684 4.203441 11.983767 10 6 0 3.035319 11.794286 5.636903 11 6 0 1.504532 12.195405 4.278949 12 6 0 -0.112845 10.439031 5.104451 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336828 4.372332 15 6 0 -1.355678 7.109368 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181130 7.280773 8.049668 18 6 0 -0.860606 7.035203 7.770817 19 6 0 2.978826 4.687704 11.271182 20 6 0 0.126610 6.441835 8.683644 21 6 0 -0.106621 6.377061 10.065286 22 6 0 0.822425 5.801257 10.916239 23 6 0 2.016668 5.281567 10.396192 24 6 0 2.265153 5.349565 9.018677 25 6 0 1.326792 5.924738 8.175834 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645656 29 6 0 0.311474 10.509842 0.036801 30 6 0 -0.808047 10.865457 0.782490 31 6 0 -0.913192 10.435051 2.095243 32 1 0 3.978300 11.847479 6.164112 33 1 0 0.877796 12.587146 3.489901 34 1 0 0.930483 8.013149 5.323460 35 1 0 -2.212014 8.965301 4.135447 36 1 0 -2.731221 7.072867 8.956079 37 1 0 -1.014778 6.796919 10.485664 38 1 0 0.635296 5.758296 11.983833 39 1 0 3.189822 4.949218 8.616826 40 1 0 1.514919 5.971678 7.109113 41 1 0 1.957086 8.698096 2.405427 42 1 0 0.430831 10.827310 -0.992942 43 1 0 -1.601441 11.471649 0.359182 44 1 0 -0.937906 11.093211 4.816805 45 1 0 -0.267778 10.114796 6.135105 46 1 0 -0.468128 6.498716 3.631734 47 1 0 -2.243973 6.499163 3.635056 48 1 0 -1.360426 7.415292 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435518 3.911126 5.614115 2.839502 0.000000 6 N 5.901499 5.210504 6.244973 3.094264 1.350156 7 N 7.622765 5.378587 5.668859 4.478068 2.191980 8 N 2.556528 5.269444 7.420399 2.777060 4.368177 9 N 9.351331 12.707424 13.182722 9.039078 10.166472 10 C 7.187354 5.883306 6.222958 4.058815 2.081342 11 C 6.600498 4.068687 5.244384 3.787542 1.347138 12 C 4.086381 3.019576 5.827838 2.423105 1.444258 13 C 4.035699 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717677 3.812075 5.601634 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256627 17 C 1.715562 6.333316 9.534109 4.991320 5.910099 18 C 2.544037 6.352748 8.790161 4.090194 5.328092 19 C 8.191612 11.589317 12.279615 8.003523 9.164552 20 C 3.984007 7.639900 9.493465 4.770420 6.039050 21 C 4.701756 8.728511 10.848162 6.091716 7.029829 22 C 6.076025 9.956753 11.648554 6.980415 7.942016 23 C 6.766862 10.229109 11.236558 6.788438 7.994274 24 C 6.296973 9.321835 9.933937 5.631909 7.136082 25 C 4.981516 8.000389 8.992370 4.493175 6.111264 26 C 5.262794 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693087 29 C 7.835974 3.617952 2.350964 4.944110 5.172414 30 C 6.920041 2.344263 3.608636 4.795567 4.737565 31 C 5.599672 1.355821 4.067471 3.684480 3.704400 32 H 7.964633 6.958412 6.885633 4.787620 3.123314 33 H 6.800478 3.471053 5.011647 4.268163 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200986 35 H 2.840241 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242855 10.613647 6.055388 6.833738 37 H 4.426248 8.734591 11.373289 6.590888 7.275816 38 H 6.774122 10.818131 12.696030 8.001187 8.788910 39 H 7.122379 9.764985 9.777259 5.820678 7.467577 40 H 4.923662 7.381814 7.984353 3.644939 5.616476 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142118 43 H 7.358555 2.554592 4.508891 5.765124 5.469800 44 H 4.161927 2.314435 6.137415 3.360147 2.074141 45 H 3.484476 3.837619 6.773774 2.732957 2.039984 46 H 4.214188 4.653057 5.476699 2.616750 5.173929 47 H 3.468737 4.393658 6.576745 3.938781 5.960585 48 H 4.611247 3.474216 4.883679 3.353689 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414140 0.000000 9 N 9.165476 11.236723 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921104 0.000000 11 C 2.204493 1.320416 5.658977 11.327905 2.085245 12 C 2.429163 3.602034 3.377887 10.060023 3.468597 13 C 3.304725 4.413365 2.976945 10.026387 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738562 6.934632 3.173096 10.363777 6.782664 16 C 4.688483 6.419891 1.304078 8.895240 5.961919 17 C 5.991115 8.019428 2.306489 7.761468 7.307843 18 C 5.207088 7.343691 1.378452 6.864030 6.510046 19 C 8.227814 10.359756 6.488553 1.162767 9.069278 20 C 5.596154 7.837637 2.462670 5.394483 6.811164 21 C 6.499759 8.758615 3.732140 4.832547 7.669986 22 C 7.229037 9.479585 4.877439 3.510003 8.287622 23 C 7.167900 9.369274 5.090806 2.592461 8.130436 24 C 6.354283 8.509304 4.251788 3.512689 7.318742 25 C 5.518103 7.705844 2.870714 4.835513 6.619428 26 C 4.054974 4.392933 4.434674 11.366155 4.686261 27 C 4.436865 4.494139 5.194004 11.538957 4.815093 28 C 5.530627 5.086082 6.543594 12.854693 5.677261 29 C 6.223345 5.561140 7.216237 13.942412 6.358481 30 C 5.958077 5.475211 6.695392 13.809969 6.260952 31 C 4.942620 4.912740 5.369342 12.587758 5.475548 32 H 2.100226 2.150186 6.322132 9.609760 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209973 4.980021 1.939928 8.177893 4.338845 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857957 8.908124 3.349940 7.715721 8.158536 37 H 6.858415 9.077611 4.072210 5.636127 8.055274 38 H 8.055190 10.287835 5.836283 3.489896 9.081674 39 H 6.625053 8.659660 4.892241 3.495314 7.467180 40 H 5.117379 7.194172 2.523082 5.650477 6.195303 41 H 4.219159 4.538858 4.937982 10.732934 4.603414 42 H 7.173525 6.291071 8.289605 14.944961 7.188411 43 H 6.753630 6.154166 7.454869 14.720716 7.032637 44 H 3.256413 3.964565 4.097180 10.995527 4.117109 45 H 2.506693 4.183898 2.765155 9.239666 3.738896 46 H 5.634492 6.952890 2.992048 9.638420 6.658671 47 H 6.632909 7.925450 3.468259 10.536376 7.740585 48 H 6.093625 6.953548 4.180962 11.328245 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381314 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534376 0.000000 16 C 5.448731 2.969395 2.523559 1.504088 2.481460 17 C 7.208054 4.788183 4.820244 3.915466 4.674639 18 C 6.664437 4.388018 4.275553 3.671816 4.348052 19 C 10.364866 8.981357 8.941571 8.924031 9.262668 20 C 7.375878 5.370804 5.290337 4.935094 5.478708 21 C 8.362455 6.411671 6.534253 6.147630 6.770245 22 C 9.241430 7.494035 7.602552 7.346150 7.885109 23 C 9.245762 7.690044 7.640432 7.546368 7.933463 24 C 8.361166 6.846803 6.609635 6.600962 6.870138 25 C 7.385024 5.646662 5.353195 5.238648 5.560273 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722374 3.583840 2.533580 3.623594 3.667086 28 C 4.395232 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221574 6.626675 7.632714 33 H 1.081136 2.864008 3.581329 4.878676 5.915736 34 H 4.348770 2.649793 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127580 5.746476 5.879529 4.951718 5.673788 37 H 8.603132 6.560176 6.823105 6.313137 7.049169 38 H 10.077559 8.354334 8.563914 8.277699 8.864933 39 H 8.611888 7.306329 6.952714 7.077461 7.211558 40 H 6.837011 5.159993 4.636953 4.613525 4.786595 41 H 3.993252 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437070 6.177025 6.063774 43 H 5.053263 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231915 45 H 3.303836 1.091504 2.178040 2.727101 4.173356 46 H 6.063212 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880300 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764160 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720302 1.402033 26 C 3.865426 6.248512 5.761994 10.309396 6.772738 27 C 4.874935 7.242070 6.561823 10.547120 7.381998 28 C 6.129810 8.534526 7.914649 11.883453 8.762109 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218710 7.969337 12.748243 9.103310 31 C 4.531326 6.856552 6.616183 11.505549 7.773930 32 H 6.741480 7.896119 7.011028 8.851186 7.099616 33 H 5.736689 7.635843 7.223044 11.285559 8.081095 34 H 2.449662 4.201276 3.186524 7.115455 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829300 2.743824 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140804 6.284266 9.784110 6.917901 42 H 7.643607 10.058282 9.635941 13.949759 10.628323 43 H 6.517759 8.777417 8.669673 13.640840 9.878353 44 H 3.392241 5.150892 5.019919 9.901024 6.141737 45 H 2.548463 3.918948 3.537074 8.146966 4.487899 46 H 2.767500 4.802512 4.192119 8.574522 5.087115 47 H 2.691467 4.483711 4.393810 9.427059 5.577741 48 H 3.436175 5.707919 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939996 6.727506 27 C 8.712151 9.622836 9.383106 8.163018 7.075887 28 C 10.095527 11.006743 10.743114 9.501265 8.438002 29 C 10.854732 11.865666 11.728578 10.541320 9.396697 30 C 10.334796 11.445411 11.470924 10.378073 9.144932 31 C 8.979946 10.114068 10.200403 9.159584 7.895191 32 H 7.863283 8.312584 8.054173 7.301117 6.793849 33 H 9.097798 10.059913 10.117577 9.212747 8.157649 34 H 5.122235 6.015257 5.862930 4.746646 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265563 9.061625 8.690715 7.419072 6.433224 42 H 11.932224 12.932252 12.766460 11.558674 10.435727 43 H 11.063353 12.226198 12.334885 11.287928 10.022116 44 H 7.104904 8.264782 8.581041 7.804151 6.566966 45 H 5.426137 6.531034 6.836349 6.118673 4.925831 46 H 6.444849 7.430746 7.308457 6.149026 4.919353 47 H 6.777245 7.931299 8.083846 7.115980 5.805084 48 H 7.833632 8.935937 8.936112 7.822003 6.540063 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661077 5.657074 6.495037 7.264904 7.268792 33 H 3.144009 3.636087 4.050625 4.069375 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302306 8.318027 9.605193 10.031167 9.213571 37 H 8.343089 9.152527 10.522673 11.167967 10.523655 38 H 10.065111 10.645777 12.031845 12.861323 12.395016 39 H 8.165877 8.204638 9.489143 10.621783 10.600079 40 H 5.909469 6.141792 7.481220 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492179 5.717540 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225148 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192811 3.930581 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517465 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969705 4.928099 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853698 8.695382 8.562206 5.242912 5.204746 37 H 9.145790 8.313530 9.276274 5.649036 6.816195 38 H 11.047808 9.062173 10.901325 7.037902 8.943670 39 H 9.458337 7.363662 9.485187 5.033741 8.086503 40 H 7.138369 6.440987 7.567631 2.774477 5.629787 41 H 3.369232 5.303926 4.179194 3.168277 4.521699 42 H 3.390745 8.052869 4.836598 6.932971 6.062349 43 H 2.135914 8.060520 4.146366 6.558652 4.573265 44 H 2.800123 5.152983 2.699869 3.637905 2.572081 45 H 4.103609 4.586089 3.797625 2.551768 3.016624 46 H 4.248955 7.402224 6.237035 2.666750 3.062500 47 H 4.430938 8.585878 6.843249 3.901286 2.516595 48 H 3.068137 7.892706 5.739321 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816840 10.106206 7.359022 5.454679 42 H 11.094026 12.251213 13.933176 11.597915 9.507665 43 H 9.722773 11.168836 13.144501 11.562310 9.247862 44 H 6.042576 7.113367 9.072076 8.320273 6.123815 45 H 4.824912 5.522108 7.348623 6.693067 4.614339 46 H 5.813766 6.882158 8.457146 6.374377 4.037624 47 H 5.373996 6.966377 8.862345 7.533027 5.145540 48 H 6.704001 8.113988 9.926098 8.087159 5.701081 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522599 0.000000 45 H 4.568101 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060038 4.768067 4.402617 47 H 4.898590 6.877920 5.989141 4.920124 4.819584 48 H 3.556892 5.136203 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715224820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= -0.000007 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000020 0.000014 -0.000019 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2443 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2814 2694. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 1 cycles NFock= 1 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 -0.000000111 -0.000000808 -0.000000670 2 9 -0.000000012 0.000000009 -0.000000032 3 9 0.000000764 0.000001243 0.000000507 4 8 0.000000199 0.000000319 0.000000063 5 7 -0.000000379 0.000000352 0.000000523 6 7 -0.000000494 0.000000103 0.000000691 7 7 -0.000000766 0.000000680 0.000001070 8 7 0.000000018 -0.000000336 -0.000000235 9 7 -0.000000348 -0.000000414 -0.000000102 10 6 -0.000000649 0.000000425 0.000001084 11 6 -0.000000341 0.000000282 0.000000562 12 6 -0.000000354 -0.000000042 0.000000209 13 6 0.000000118 0.000000162 0.000000036 14 6 0.000000271 -0.000000119 -0.000000293 15 6 0.000000555 -0.000000012 -0.000000531 16 6 -0.000000050 -0.000000419 -0.000000438 17 6 -0.000000084 -0.000000792 -0.000000599 18 6 -0.000000121 -0.000000633 -0.000000419 19 6 -0.000000035 -0.000000573 0.000000097 20 6 -0.000000186 -0.000000505 -0.000000414 21 6 -0.000000426 -0.000000824 -0.000000505 22 6 -0.000000616 -0.000000643 -0.000000277 23 6 -0.000000342 -0.000000408 -0.000000321 24 6 -0.000000057 -0.000000194 -0.000000393 25 6 -0.000000047 -0.000000162 -0.000000200 26 6 0.000000258 0.000000352 0.000000159 27 6 0.000000455 0.000000696 0.000000247 28 6 0.000000582 0.000000930 0.000000301 29 6 0.000000580 0.000000831 0.000000337 30 6 0.000000404 0.000000514 0.000000131 31 6 0.000000277 0.000000282 0.000000049 32 1 -0.000000692 0.000000557 0.000001176 33 1 -0.000000348 0.000000375 0.000000750 34 1 0.000000101 0.000000121 0.000000048 35 1 0.000000168 -0.000000229 -0.000000340 36 1 -0.000000334 -0.000001066 -0.000000734 37 1 -0.000000541 -0.000001029 -0.000000485 38 1 -0.000000589 -0.000000970 -0.000000330 39 1 0.000000142 -0.000000010 -0.000000059 40 1 0.000000179 -0.000000067 -0.000000182 41 1 0.000000492 0.000000764 0.000000316 42 1 0.000000685 0.000001018 0.000000395 43 1 0.000000337 0.000000445 0.000000133 44 1 -0.000000310 -0.000000109 0.000000197 45 1 -0.000000405 -0.000000231 0.000000143 46 1 0.000000682 0.000000145 -0.000000473 47 1 0.000000671 -0.000000186 -0.000000737 48 1 0.000000699 0.000000177 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000065 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 25 DE= -8.64D-12 DEPred=-4.16D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00250 0.00307 0.00378 0.00770 Eigenvalues --- 0.00912 0.00955 0.01371 0.01478 0.01622 Eigenvalues --- 0.01792 0.01874 0.02024 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02167 0.02174 0.02180 Eigenvalues --- 0.02184 0.02203 0.02205 0.02211 0.02228 Eigenvalues --- 0.02234 0.02251 0.02257 0.02263 0.02305 Eigenvalues --- 0.02377 0.02472 0.02528 0.03107 0.04395 Eigenvalues --- 0.04655 0.04926 0.05197 0.05322 0.05547 Eigenvalues --- 0.05616 0.05891 0.06353 0.06500 0.07116 Eigenvalues --- 0.07275 0.08318 0.08603 0.09646 0.12662 Eigenvalues --- 0.14962 0.15349 0.15768 0.15878 0.15927 Eigenvalues --- 0.15997 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16019 0.16054 0.16157 0.16723 0.18589 Eigenvalues --- 0.18990 0.19444 0.20750 0.21719 0.22050 Eigenvalues --- 0.22271 0.22708 0.22917 0.23274 0.23650 Eigenvalues --- 0.23947 0.24120 0.24674 0.24822 0.24998 Eigenvalues --- 0.25015 0.25070 0.25121 0.25822 0.26555 Eigenvalues --- 0.27527 0.28924 0.29575 0.29822 0.31197 Eigenvalues --- 0.32094 0.33505 0.33592 0.34454 0.34522 Eigenvalues --- 0.34595 0.34692 0.34798 0.34940 0.35326 Eigenvalues --- 0.35415 0.35446 0.35457 0.35487 0.35496 Eigenvalues --- 0.35678 0.35862 0.35878 0.36002 0.36166 Eigenvalues --- 0.38589 0.39336 0.41250 0.41728 0.42289 Eigenvalues --- 0.43042 0.44295 0.45254 0.45390 0.46459 Eigenvalues --- 0.46707 0.46866 0.47035 0.47377 0.47742 Eigenvalues --- 0.47960 0.48049 0.49969 0.50567 0.52154 Eigenvalues --- 0.53077 0.53762 0.54208 0.55870 0.59246 Eigenvalues --- 0.62636 0.65840 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.09293723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20792473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78439 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 -0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 -0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 -0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11014 -0.00000 0.00000 -0.00000 -0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24154 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00001 0.00001 3.11227 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.421260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976564 6.690077 2 9 0 -2.017284 10.804795 2.789877 3 9 0 2.371019 9.380278 -0.060159 4 8 0 1.086109 8.435274 4.457241 5 7 0 1.114034 11.201008 5.099623 6 7 0 2.097923 10.929539 5.983471 7 7 0 2.721439 12.601893 4.591151 8 7 0 -0.484288 7.381157 6.490645 9 7 0 3.759701 4.203454 11.983754 10 6 0 3.035306 11.794267 5.636969 11 6 0 1.504564 12.195383 4.278962 12 6 0 -0.112856 10.439035 5.104440 13 6 0 -0.055275 9.197290 4.171205 14 6 0 -1.348776 8.336830 4.372328 15 6 0 -1.355691 7.109371 3.451674 16 6 0 -1.468510 7.891450 5.803964 17 6 0 -2.181127 7.280779 8.049669 18 6 0 -0.860604 7.035208 7.770814 19 6 0 2.978841 4.687716 11.271171 20 6 0 0.126616 6.441843 8.683639 21 6 0 -0.106611 6.377070 10.065282 22 6 0 0.822438 5.801269 10.916233 23 6 0 2.016680 5.281578 10.396182 24 6 0 2.265160 5.349574 9.018666 25 6 0 1.326797 5.924746 8.175826 26 6 0 0.059173 9.650886 2.719795 27 6 0 1.176787 9.302220 1.959861 28 6 0 1.284514 9.731899 0.645651 29 6 0 0.311472 10.509835 0.036793 30 6 0 -0.808051 10.865449 0.782479 31 6 0 -0.913198 10.435044 2.095233 32 1 0 3.978270 11.847459 6.164208 33 1 0 0.877856 12.587119 3.489890 34 1 0 0.930477 8.013155 5.323459 35 1 0 -2.212020 8.965306 4.135447 36 1 0 -2.731215 7.072876 8.956082 37 1 0 -1.014767 6.796928 10.485662 38 1 0 0.635313 5.758308 11.983827 39 1 0 3.189829 4.949226 8.616813 40 1 0 1.514920 5.971684 7.109104 41 1 0 1.957082 8.698096 2.405426 42 1 0 0.430831 10.827301 -0.992950 43 1 0 -1.601446 11.471639 0.359169 44 1 0 -0.937903 11.093223 4.816777 45 1 0 -0.267812 10.114805 6.135092 46 1 0 -0.468139 6.498720 3.631722 47 1 0 -2.243984 6.499164 3.635057 48 1 0 -1.360448 7.415296 2.402655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716797 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435507 3.911146 5.614126 2.839493 0.000000 6 N 5.901463 5.210522 6.245018 3.094270 1.350156 7 N 7.622753 5.378629 5.668888 4.478052 2.191980 8 N 2.556527 5.269445 7.420396 2.777056 4.368161 9 N 9.351331 12.707425 13.182707 9.039071 10.166444 10 C 7.187323 5.883337 6.223013 4.058813 2.081342 11 C 6.600500 4.068725 5.244380 3.787520 1.347138 12 C 4.086380 3.019575 5.827837 2.423106 1.444258 13 C 4.035698 2.888186 4.881068 1.401871 2.498826 14 C 2.847080 3.006977 5.879847 2.438353 3.846805 15 C 3.717677 3.812065 5.601639 2.954924 5.055371 16 C 1.739096 4.227701 7.165649 2.938619 4.256618 17 C 1.715563 6.333320 9.534108 4.991315 5.910080 18 C 2.544037 6.352750 8.790157 4.090188 5.328071 19 C 8.191612 11.589317 12.279601 8.003516 9.164523 20 C 3.984007 7.639901 9.493458 4.770412 6.039025 21 C 4.701756 8.728513 10.848154 6.091708 7.029802 22 C 6.076025 9.956755 11.648544 6.980407 7.941987 23 C 6.766862 10.229109 11.236545 6.788430 7.994245 24 C 6.296973 9.321834 9.933924 5.631901 7.136054 25 C 4.981515 8.000387 8.992360 4.493168 6.111238 26 C 5.262796 2.376571 3.625742 2.356062 3.029718 27 C 6.423864 3.626120 2.347927 2.645132 3.669801 28 C 7.592986 4.080524 1.342497 4.030982 4.693102 29 C 7.835979 3.617952 2.350964 4.944110 5.172434 30 C 6.920046 2.344263 3.608636 4.795567 4.737588 31 C 5.599676 1.355821 4.067471 3.684480 3.704420 32 H 7.964591 6.958443 6.885709 4.787624 3.123314 33 H 6.800498 3.471100 5.011608 4.268133 2.137364 34 H 4.126048 4.785561 5.738251 0.976084 3.200969 35 H 2.840241 2.287401 6.227323 3.355911 4.121970 36 H 2.450495 7.242859 10.613646 6.055383 6.833717 37 H 4.426249 8.734595 11.373283 6.590881 7.275790 38 H 6.774122 10.818134 12.696020 8.001179 8.788880 39 H 7.122378 9.764983 9.777244 5.820670 7.467551 40 H 4.923662 7.381812 7.984343 3.644932 5.616454 41 H 6.563624 4.514595 2.591491 2.244463 3.772797 42 H 8.869629 4.505946 2.593898 5.987968 6.142138 43 H 7.358561 2.554592 4.508891 5.765124 5.469824 44 H 4.161950 2.314429 6.137397 3.360146 2.074142 45 H 3.484457 3.837604 6.773780 2.732967 2.039983 46 H 4.214192 4.653046 5.476694 2.616755 5.173926 47 H 3.468736 4.393652 6.576753 3.938784 5.960584 48 H 4.611246 3.474202 4.883692 3.353702 5.265767 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417697 6.414113 0.000000 9 N 9.165431 11.236652 7.634363 0.000000 10 C 1.321554 1.358127 5.708927 9.921032 0.000000 11 C 2.204493 1.320416 5.658961 11.327859 2.085246 12 C 2.429162 3.602034 3.377890 10.060026 3.468596 13 C 3.304733 4.413369 2.976943 10.026384 4.294700 14 C 4.604091 5.899602 2.479498 10.055602 5.724803 15 C 5.738566 6.934638 3.173099 10.363782 6.782671 16 C 4.688459 6.419880 1.304078 8.895240 5.961898 17 C 5.991067 8.019398 2.306489 7.761468 7.307795 18 C 5.207042 7.343655 1.378451 6.864030 6.509996 19 C 8.227766 10.359687 6.488553 1.162767 9.069205 20 C 5.596103 7.837588 2.462669 5.394484 6.811103 21 C 6.499702 8.758561 3.732139 4.832547 7.669917 22 C 7.228980 9.479523 4.877439 3.510004 8.287547 23 C 7.167850 9.369209 5.090805 2.592462 8.130364 24 C 6.354241 8.509243 4.251787 3.512689 7.318679 25 C 5.518062 7.705791 2.870714 4.835513 6.619371 26 C 4.055002 4.392958 4.434673 11.366150 4.686295 27 C 4.436902 4.494161 5.194002 11.538947 4.815134 28 C 5.530669 5.086118 6.543592 12.854682 5.677314 29 C 6.223387 5.561190 7.216236 13.942403 6.358539 30 C 5.958113 5.475264 6.695391 13.809963 6.261004 31 C 4.942648 4.912783 5.369342 12.587754 5.475589 32 H 2.100226 2.150186 6.322092 9.609667 1.081661 33 H 3.233277 2.147509 6.161331 12.277483 3.145339 34 H 3.209960 4.979994 1.939923 8.177888 4.338825 35 H 5.084193 6.145849 3.322882 10.951375 6.147522 36 H 6.857903 8.908091 3.349940 7.715722 8.158481 37 H 6.858355 9.077561 4.072210 5.636128 8.055204 38 H 8.055130 10.287771 5.836283 3.489896 9.081595 39 H 6.625019 8.659599 4.892240 3.495315 7.467123 40 H 5.117349 7.194126 2.523082 5.650477 6.195258 41 H 4.219192 4.538863 4.937978 10.732921 4.603446 42 H 7.173569 6.291125 8.289604 14.944951 7.188473 43 H 6.753664 6.154225 7.454869 14.720713 7.032690 44 H 3.256410 3.964565 4.097198 10.995543 4.117107 45 H 2.506688 4.183896 2.765160 9.239685 3.738892 46 H 5.634497 6.952887 2.992055 9.638429 6.658676 47 H 6.632904 7.925455 3.468259 10.536378 7.740586 48 H 6.093642 6.953568 4.180966 11.328252 6.997058 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799865 2.546126 1.566521 0.000000 15 C 5.893470 3.919560 2.562853 1.534376 0.000000 16 C 5.448728 2.969398 2.523560 1.504088 2.481461 17 C 7.208043 4.788183 4.820243 3.915467 4.674643 18 C 6.664417 4.388020 4.275551 3.671816 4.348055 19 C 10.364822 8.981360 8.941568 8.924031 9.262673 20 C 7.375849 5.370806 5.290334 4.935094 5.478712 21 C 8.362425 6.411673 6.534250 6.147630 6.770250 22 C 9.241394 7.494036 7.602548 7.346150 7.885114 23 C 9.245720 7.690047 7.640428 7.546368 7.933468 24 C 8.361124 6.846805 6.609631 6.600961 6.870143 25 C 7.384987 5.646664 5.353191 5.238648 5.560278 26 C 3.315814 2.517401 1.524939 2.537702 2.999464 27 C 3.722372 3.583839 2.533580 3.623596 3.667089 28 C 4.395238 4.725832 3.809248 4.771641 4.660698 29 C 4.718107 5.085874 4.353233 5.125938 5.099412 30 C 4.397988 4.398235 3.851349 4.424174 4.640327 31 C 3.703112 3.113823 2.564708 3.126883 3.618817 32 H 3.129605 4.454669 5.221585 6.626672 7.632724 33 H 1.081136 2.864009 3.581322 4.878683 5.915735 34 H 4.348745 2.649794 1.923948 2.490865 3.089818 35 H 4.926154 2.741773 2.169480 1.093748 2.155305 36 H 8.127568 5.746475 5.879527 4.951718 5.673791 37 H 8.603108 6.560178 6.823102 6.313137 7.049173 38 H 10.077523 8.354336 8.563911 8.277699 8.864937 39 H 8.611843 7.306332 6.952710 7.077460 7.211563 40 H 6.836976 5.159996 4.636949 4.613525 4.786600 41 H 3.993235 3.821020 2.723372 3.863666 3.820098 42 H 5.551360 6.133882 5.437070 6.177027 6.063773 43 H 5.053304 5.079348 4.700524 5.098659 5.352884 44 H 2.733066 1.091520 2.188689 2.822066 4.231919 45 H 3.303838 1.091503 2.178040 2.727089 4.173350 46 H 6.063204 4.221518 2.782764 2.168563 1.092273 47 H 6.849316 4.714168 3.515364 2.173012 1.093181 48 H 5.880310 4.242538 2.829619 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030347 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453808 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865427 6.248512 5.761992 10.309391 6.772735 27 C 4.874936 7.242069 6.561820 10.547110 7.381992 28 C 6.129812 8.534526 7.914646 11.883442 8.762103 29 C 6.579099 8.991442 8.559315 12.931480 9.557755 30 C 5.873346 8.218713 7.969337 12.748238 9.103308 31 C 4.531328 6.856554 6.616183 11.505546 7.773929 32 H 6.741454 7.896056 7.010966 8.851093 7.099540 33 H 5.736696 7.635849 7.223037 11.285523 8.081077 34 H 2.449660 4.201270 3.186517 7.115449 3.795526 35 H 2.118944 4.261422 4.332147 9.806190 5.702906 36 H 3.492898 1.080466 2.214829 6.607069 2.939324 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408407 39 H 6.186187 5.882597 4.633900 2.675541 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151186 41 H 4.892384 7.140800 6.284261 9.784097 6.917892 42 H 7.643609 10.058284 9.635939 13.949749 10.628319 43 H 6.517762 8.777421 8.669674 13.640836 9.878352 44 H 3.392261 5.150915 5.019940 9.901040 6.141756 45 H 2.548456 3.918938 3.537076 8.146984 4.487908 46 H 2.767504 4.802520 4.192127 8.574531 5.087124 47 H 2.691464 4.483712 4.393811 9.427061 5.577742 48 H 3.436176 5.707922 5.404761 10.243031 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412046 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087558 9.047077 7.939990 6.727500 27 C 8.712145 9.622828 9.383096 8.163008 7.075878 28 C 10.095522 11.006735 10.743104 9.501254 8.437994 29 C 10.854728 11.865660 11.728570 10.541311 9.396690 30 C 10.334795 11.445408 11.470920 10.378067 9.144927 31 C 8.979946 10.114067 10.200400 9.159580 7.895187 32 H 7.863192 8.312487 8.054082 7.301040 6.793780 33 H 9.097783 10.059891 10.117545 9.212711 8.157619 34 H 5.122227 6.015249 5.862923 4.746641 3.557318 35 H 6.804018 8.074536 8.405270 7.547483 6.171944 36 H 2.933090 4.252955 5.274954 5.285589 4.288876 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265554 9.061614 8.690703 7.419060 6.433214 42 H 11.932221 12.932246 12.766451 11.558664 10.435720 43 H 11.063354 12.226197 12.334882 11.287923 10.022113 44 H 7.104924 8.264801 8.581057 7.804165 6.566980 45 H 5.426144 6.531045 6.836364 6.118691 4.925847 46 H 6.444858 7.430755 7.308466 6.149035 4.919362 47 H 6.777246 7.931300 8.083847 7.115981 5.805085 48 H 7.833637 8.935943 8.936118 7.822010 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661117 5.657127 6.495105 7.264975 7.268852 33 H 3.144003 3.636057 4.050599 4.069371 3.624431 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762681 4.041126 4.999209 5.054953 4.101715 36 H 7.302306 8.318026 9.605194 10.031169 9.213575 37 H 8.343087 9.152523 10.522669 11.167965 10.523656 38 H 10.065107 10.645769 12.031838 12.861318 12.395014 39 H 8.165869 8.204627 9.489131 10.621772 10.600071 40 H 5.909463 6.141784 7.481212 8.488856 8.328944 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733465 3.980147 4.918397 4.974890 4.042809 45 H 3.462137 4.492184 5.717543 6.138475 5.431923 46 H 3.323525 3.655203 4.737284 5.442458 5.225136 47 H 4.009437 4.729172 5.642465 5.963500 5.409579 48 H 2.667164 3.192821 3.930590 4.238961 3.851450 31 32 33 34 35 31 C 0.000000 32 H 6.517510 0.000000 33 H 3.127998 4.160726 0.000000 34 H 4.436906 4.969688 4.928072 0.000000 35 H 2.830114 7.123369 4.804333 3.491884 0.000000 36 H 7.853701 8.695309 8.562215 5.242905 5.204746 37 H 9.145791 8.313438 9.276268 5.649028 6.816194 38 H 11.047807 9.062069 10.901305 7.037894 8.943669 39 H 9.458331 7.363595 9.485144 5.033737 8.086502 40 H 7.138364 6.440936 7.567598 2.774473 5.629786 41 H 3.369231 5.303973 4.179150 3.168277 4.521702 42 H 3.390745 8.052947 4.836594 6.932971 6.062354 43 H 2.135914 8.060580 4.146402 6.558652 4.573268 44 H 2.800110 5.152980 2.699876 3.637910 2.572085 45 H 4.103601 4.586083 3.797629 2.551779 3.016600 46 H 4.248944 7.402233 6.237020 2.666761 3.062500 47 H 4.430936 8.585879 6.843256 3.901291 2.516598 48 H 3.068130 7.892735 5.739324 3.759902 2.475938 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299504 4.958349 4.303133 0.000000 40 H 4.759582 4.299010 4.958041 2.474656 0.000000 41 H 8.217820 8.816832 10.106195 7.359008 5.454668 42 H 11.094029 12.251211 13.933170 11.597903 9.507657 43 H 9.722778 11.168839 13.144501 11.562303 9.247857 44 H 6.042599 7.113390 9.072096 8.320285 6.123828 45 H 4.824901 5.522110 7.348633 6.693088 4.614356 46 H 5.813775 6.882167 8.457155 6.374385 4.037632 47 H 5.373998 6.966378 8.862346 7.533028 5.145541 48 H 6.704003 8.113992 9.926103 8.087167 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464548 5.974702 4.522583 0.000000 45 H 4.568110 7.197550 6.081189 1.773211 0.000000 46 H 3.496105 6.397839 6.060025 4.768070 4.402620 47 H 4.898596 6.877924 5.989140 4.920131 4.819573 48 H 3.556907 5.136204 4.548388 4.419692 4.734161 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301464 0.0722046 0.0654679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717309774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2249 199. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000391 -0.000000779 -0.000000578 2 9 0.000000123 -0.000000040 -0.000000192 3 9 0.000000973 0.000001145 0.000000335 4 8 0.000000347 0.000000327 -0.000000070 5 7 -0.000000370 0.000000375 0.000000055 6 7 -0.000000480 0.000000255 0.000001139 7 7 -0.000000363 0.000000512 0.000000779 8 7 -0.000000205 -0.000000259 -0.000000561 9 7 -0.000000371 -0.000000343 -0.000000133 10 6 -0.000000838 0.000000415 0.000000703 11 6 -0.000000622 0.000000340 0.000001357 12 6 -0.000000244 -0.000000429 0.000000161 13 6 -0.000000176 0.000000621 -0.000000035 14 6 0.000000137 -0.000000375 -0.000000393 15 6 0.000000695 0.000000076 -0.000000439 16 6 0.000000648 -0.000000272 -0.000000276 17 6 -0.000000309 -0.000000756 -0.000000780 18 6 -0.000000082 -0.000000605 -0.000000306 19 6 -0.000000393 -0.000000418 -0.000000225 20 6 -0.000000166 -0.000000570 -0.000000188 21 6 -0.000000387 -0.000000762 -0.000000594 22 6 -0.000000115 -0.000000947 -0.000000437 23 6 -0.000000380 -0.000000416 -0.000000110 24 6 -0.000000051 -0.000000198 0.000000020 25 6 0.000000035 -0.000000290 -0.000000223 26 6 0.000000439 0.000000236 0.000000209 27 6 0.000000500 0.000000670 0.000000280 28 6 0.000000335 0.000000992 0.000000660 29 6 0.000000654 0.000000819 0.000000171 30 6 0.000000353 0.000000534 0.000000216 31 6 0.000000054 0.000000473 0.000000178 32 1 -0.000000716 0.000000521 0.000001072 33 1 -0.000000394 0.000000424 0.000000717 34 1 0.000000065 -0.000000040 0.000000178 35 1 0.000000091 -0.000000274 -0.000000365 36 1 -0.000000284 -0.000001136 -0.000000739 37 1 -0.000000556 -0.000001020 -0.000000497 38 1 -0.000000605 -0.000000954 -0.000000417 39 1 0.000000069 0.000000039 -0.000000039 40 1 0.000000141 -0.000000007 -0.000000219 41 1 0.000000506 0.000000759 0.000000261 42 1 0.000000670 0.000001013 0.000000372 43 1 0.000000328 0.000000445 0.000000143 44 1 -0.000000381 -0.000000121 0.000000227 45 1 -0.000000321 -0.000000114 0.000000238 46 1 0.000000651 0.000000143 -0.000000449 47 1 0.000000649 -0.000000188 -0.000000759 48 1 0.000000737 0.000000177 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000092 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 26 DE= 1.27D-11 DEPred=-1.42D-11 R=-8.96D-01 Trust test=-8.96D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00240 0.00311 0.00362 0.00768 Eigenvalues --- 0.00918 0.00968 0.01334 0.01521 0.01622 Eigenvalues --- 0.01792 0.01873 0.02023 0.02056 0.02067 Eigenvalues --- 0.02129 0.02137 0.02163 0.02174 0.02179 Eigenvalues --- 0.02183 0.02203 0.02205 0.02211 0.02228 Eigenvalues --- 0.02234 0.02251 0.02257 0.02264 0.02374 Eigenvalues --- 0.02405 0.02462 0.02572 0.03117 0.04441 Eigenvalues --- 0.04656 0.04871 0.05201 0.05337 0.05537 Eigenvalues --- 0.05615 0.05891 0.06418 0.06508 0.07100 Eigenvalues --- 0.07290 0.08315 0.08622 0.09663 0.12670 Eigenvalues --- 0.14774 0.15366 0.15742 0.15870 0.15929 Eigenvalues --- 0.15997 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16020 0.16057 0.16150 0.16698 0.18611 Eigenvalues --- 0.18971 0.19389 0.20621 0.21555 0.21963 Eigenvalues --- 0.22240 0.22641 0.22934 0.23435 0.23660 Eigenvalues --- 0.23997 0.24173 0.24672 0.24891 0.24991 Eigenvalues --- 0.25054 0.25078 0.25156 0.25819 0.26553 Eigenvalues --- 0.27515 0.28905 0.29522 0.29816 0.31197 Eigenvalues --- 0.31998 0.33436 0.33645 0.34446 0.34522 Eigenvalues --- 0.34590 0.34692 0.34800 0.34932 0.35325 Eigenvalues --- 0.35415 0.35450 0.35457 0.35486 0.35496 Eigenvalues --- 0.35678 0.35860 0.35894 0.35998 0.36229 Eigenvalues --- 0.38506 0.39284 0.41182 0.41736 0.42320 Eigenvalues --- 0.43062 0.44283 0.45320 0.45434 0.46383 Eigenvalues --- 0.46721 0.46856 0.46897 0.47382 0.47639 Eigenvalues --- 0.47952 0.48042 0.49725 0.50521 0.52157 Eigenvalues --- 0.53341 0.54004 0.54316 0.55847 0.59239 Eigenvalues --- 0.62678 0.66049 1.26059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.19205006D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37882612D-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 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78439 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 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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 0.000024 0.000004 NO Predicted change in Energy=-2.082572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976565 6.690079 2 9 0 -2.017278 10.804803 2.789884 3 9 0 2.371021 9.380278 -0.060153 4 8 0 1.086111 8.435269 4.457242 5 7 0 1.114037 11.201016 5.099608 6 7 0 2.097952 10.929549 5.983429 7 7 0 2.721419 12.601914 4.591097 8 7 0 -0.484289 7.381156 6.490651 9 7 0 3.759689 4.203443 11.983764 10 6 0 3.035320 11.794284 5.636902 11 6 0 1.504536 12.195400 4.278943 12 6 0 -0.112845 10.439031 5.104451 13 6 0 -0.055271 9.197289 4.171211 14 6 0 -1.348773 8.336830 4.372334 15 6 0 -1.355686 7.109370 3.451680 16 6 0 -1.468508 7.891452 5.803970 17 6 0 -2.181130 7.280777 8.049671 18 6 0 -0.860607 7.035204 7.770819 19 6 0 2.978829 4.687705 11.271180 20 6 0 0.126610 6.441836 8.683645 21 6 0 -0.106628 6.377045 10.065285 22 6 0 0.822419 5.801241 10.916237 23 6 0 2.016670 5.281568 10.396190 24 6 0 2.265162 5.349584 9.018677 25 6 0 1.326800 5.924757 8.175836 26 6 0 0.059177 9.650888 2.719802 27 6 0 1.176789 9.302221 1.959867 28 6 0 1.284518 9.731902 0.645658 29 6 0 0.311478 10.509841 0.036801 30 6 0 -0.808043 10.865457 0.782488 31 6 0 -0.913192 10.435050 2.095241 32 1 0 3.978300 11.847478 6.164112 33 1 0 0.877802 12.587137 3.489893 34 1 0 0.930478 8.013146 5.323459 35 1 0 -2.212017 8.965305 4.135450 36 1 0 -2.731221 7.072872 8.956083 37 1 0 -1.014792 6.796888 10.485663 38 1 0 0.635285 5.758266 11.983829 39 1 0 3.189837 4.949249 8.616827 40 1 0 1.514932 5.971709 7.109116 41 1 0 1.957084 8.698093 2.405431 42 1 0 0.430838 10.827308 -0.992941 43 1 0 -1.601437 11.471650 0.359179 44 1 0 -0.937905 11.093212 4.816807 45 1 0 -0.267776 10.114797 6.135105 46 1 0 -0.468135 6.498719 3.631732 47 1 0 -2.243980 6.499165 3.635061 48 1 0 -1.360438 7.415294 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646209 4.245679 4.790709 0.000000 5 N 5.435519 3.911130 5.614110 2.839502 0.000000 6 N 5.901498 5.210509 6.244973 3.094269 1.350156 7 N 7.622766 5.378589 5.668848 4.478066 2.191980 8 N 2.556527 5.269448 7.420398 2.777060 4.368177 9 N 9.351332 12.707427 13.182714 9.039076 10.166469 10 C 7.187354 5.883309 6.222953 4.058816 2.081341 11 C 6.600499 4.068689 5.244374 3.787539 1.347138 12 C 4.086381 3.019581 5.827837 2.423105 1.444258 13 C 4.035699 2.888188 4.881067 1.401871 2.498824 14 C 2.847080 3.006981 5.879846 2.438352 3.846807 15 C 3.717676 3.812073 5.601637 2.954918 5.055370 16 C 1.739097 4.227703 7.165649 2.938621 4.256627 17 C 1.715562 6.333322 9.534109 4.991319 5.910099 18 C 2.544038 6.352753 8.790159 4.090194 5.328092 19 C 8.191612 11.589320 12.279607 8.003522 9.164549 20 C 3.984007 7.639904 9.493461 4.770419 6.039049 21 C 4.701755 8.728521 10.848163 6.091721 7.029841 22 C 6.076025 9.956762 11.648553 6.980419 7.942025 23 C 6.766863 10.229112 11.236551 6.788436 7.994272 24 C 6.296974 9.321833 9.933925 5.631901 7.136067 25 C 4.981517 8.000386 8.992359 4.493166 6.111248 26 C 5.262795 2.376572 3.625742 2.356061 3.029703 27 C 6.423863 3.626120 2.347927 2.645129 3.669787 28 C 7.592986 4.080524 1.342497 4.030980 4.693084 29 C 7.835978 3.617952 2.350964 4.944108 5.172411 30 C 6.920046 2.344262 3.608636 4.795566 4.737565 31 C 5.599676 1.355821 4.067471 3.684479 3.704401 32 H 7.964632 6.958415 6.885629 4.787622 3.123314 33 H 6.800479 3.471054 5.011634 4.268157 2.137364 34 H 4.126051 4.785563 5.738248 0.976085 3.200987 35 H 2.840241 2.287405 6.227321 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055387 6.833738 37 H 4.426248 8.734607 11.373295 6.590898 7.275839 38 H 6.774121 10.818144 12.696032 8.001193 8.788926 39 H 7.122380 9.764979 9.777241 5.820665 7.467554 40 H 4.923664 7.381806 7.984337 3.644921 5.616448 41 H 6.563624 4.514596 2.591491 2.244459 3.772790 42 H 8.869628 4.505945 2.593898 5.987966 6.142115 43 H 7.358561 2.554592 4.508891 5.765123 5.469800 44 H 4.161927 2.314442 6.137416 3.360147 2.074141 45 H 3.484478 3.837625 6.773773 2.732956 2.039984 46 H 4.214189 4.653054 5.476697 2.616749 5.173928 47 H 3.468736 4.393659 6.576750 3.938780 5.960585 48 H 4.611246 3.474212 4.883688 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417729 6.414139 0.000000 9 N 9.165473 11.236718 7.634363 0.000000 10 C 1.321554 1.358127 5.708960 9.921100 0.000000 11 C 2.204493 1.320416 5.658976 11.327901 2.085245 12 C 2.429163 3.602033 3.377887 10.060021 3.468596 13 C 3.304728 4.413364 2.976944 10.026386 4.294693 14 C 4.604099 5.899598 2.479498 10.055602 5.724805 15 C 5.738566 6.934630 3.173097 10.363779 6.782665 16 C 4.688483 6.419891 1.304078 8.895240 5.961919 17 C 5.991114 8.019428 2.306489 7.761469 7.307842 18 C 5.207087 7.343691 1.378452 6.864030 6.510045 19 C 8.227811 10.359752 6.488553 1.162767 9.069274 20 C 5.596152 7.837636 2.462669 5.394484 6.811162 21 C 6.499771 8.758629 3.732141 4.832547 7.670000 22 C 7.229047 9.479596 4.877441 3.510003 8.287633 23 C 7.167898 9.369271 5.090806 2.592462 8.130433 24 C 6.354267 8.509285 4.251786 3.512689 7.318723 25 C 5.518086 7.705825 2.870712 4.835513 6.619409 26 C 4.054977 4.392930 4.434674 11.366153 4.686261 27 C 4.436866 4.494132 5.194003 11.538952 4.815091 28 C 5.530627 5.086074 6.543594 12.854687 5.677257 29 C 6.223345 5.561133 7.216238 13.942407 6.358478 30 C 5.958078 5.475207 6.695393 13.809967 6.260950 31 C 4.942623 4.912738 5.369344 12.587757 5.475548 32 H 2.100226 2.150186 6.322132 9.609756 1.081661 33 H 3.233278 2.147509 6.161337 12.277518 3.145338 34 H 3.209978 4.980021 1.939926 8.177893 4.338848 35 H 5.084202 6.145838 3.322882 10.951375 6.147522 36 H 6.857954 8.908124 3.349940 7.715723 8.158535 37 H 6.858438 9.077637 4.072213 5.636127 8.055299 38 H 8.055207 10.287854 5.836285 3.489895 9.081693 39 H 6.625027 8.659630 4.892238 3.495314 7.467150 40 H 5.117349 7.194139 2.523078 5.650477 6.195270 41 H 4.219160 4.538850 4.937979 10.732927 4.603411 42 H 7.173525 6.291063 8.289606 14.944956 7.188406 43 H 6.753631 6.154162 7.454871 14.720716 7.032636 44 H 3.256412 3.964565 4.097179 10.995525 4.117108 45 H 2.506690 4.183898 2.765155 9.239664 3.738894 46 H 5.634495 6.952886 2.992051 9.638424 6.658672 47 H 6.632911 7.925449 3.468258 10.536376 7.740585 48 H 6.093631 6.953548 4.180964 11.328248 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208054 4.788183 4.820244 3.915466 4.674640 18 C 6.664436 4.388018 4.275553 3.671816 4.348053 19 C 10.364863 8.981355 8.941570 8.924031 9.262670 20 C 7.375877 5.370803 5.290337 4.935094 5.478709 21 C 8.362467 6.411680 6.534258 6.147632 6.770245 22 C 9.241439 7.494042 7.602556 7.346152 7.885109 23 C 9.245758 7.690043 7.640431 7.546368 7.933465 24 C 8.361150 6.846792 6.609628 6.600960 6.870141 25 C 7.385006 5.646650 5.353187 5.238646 5.560277 26 C 3.315799 2.517402 1.524939 2.537702 2.999466 27 C 3.722367 3.583839 2.533580 3.623595 3.667088 28 C 4.395224 4.725832 3.809248 4.771641 4.660698 29 C 4.718079 5.085877 4.353233 5.125939 5.099416 30 C 4.397951 4.398239 3.851349 4.424176 4.640333 31 C 3.703079 3.113827 2.564709 3.126885 3.618823 32 H 3.129604 4.454668 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878673 5.915730 34 H 4.348770 2.649793 1.923948 2.490863 3.089808 35 H 4.926141 2.741779 2.169481 1.093748 2.155305 36 H 8.127580 5.746476 5.879528 4.951717 5.673788 37 H 8.603156 6.560194 6.823115 6.313141 7.049167 38 H 10.077576 8.354346 8.563921 8.277701 8.864931 39 H 8.611862 7.306312 6.952703 7.077457 7.211563 40 H 6.836981 5.159971 4.636938 4.613521 4.786602 41 H 3.993245 3.821018 2.723371 3.863665 3.820094 42 H 5.551330 6.133885 5.437070 6.177028 6.063777 43 H 5.053260 5.079352 4.700524 5.098661 5.352891 44 H 2.733063 1.091520 2.188689 2.822058 4.231915 45 H 3.303837 1.091504 2.178041 2.727102 4.173357 46 H 6.063208 4.221516 2.782764 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242539 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547115 7.381996 28 C 6.129811 8.534526 7.914648 11.883447 8.762106 29 C 6.579099 8.991442 8.559317 12.931484 9.557758 30 C 5.873347 8.218713 7.969339 12.748242 9.103311 31 C 4.531329 6.856555 6.616185 11.505549 7.773931 32 H 6.741481 7.896118 7.011027 8.851182 7.099614 33 H 5.736687 7.635844 7.223043 11.285555 8.081093 34 H 2.449660 4.201274 3.186523 7.115453 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829303 2.743820 2.729642 4.584179 2.162436 38 H 6.867829 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032267 2.685528 4.595045 2.151186 41 H 4.892383 7.140801 6.284263 9.784103 6.917897 42 H 7.643609 10.058285 9.635942 13.949754 10.628322 43 H 6.517763 8.777422 8.669676 13.640839 9.878355 44 H 3.392240 5.150891 5.019919 9.901022 6.141735 45 H 2.548464 3.918948 3.537075 8.146964 4.487898 46 H 2.767502 4.802515 4.192122 8.574525 5.087118 47 H 2.691466 4.483709 4.393809 9.427058 5.577740 48 H 3.436176 5.707919 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043734 9.087566 9.047081 7.939989 6.727498 27 C 8.712153 9.622837 9.383101 8.163008 7.075877 28 C 10.095530 11.006744 10.743109 9.501254 8.437993 29 C 10.854737 11.865668 11.728574 10.541311 9.396689 30 C 10.334803 11.445416 11.470924 10.378067 9.144926 31 C 8.979953 10.114074 10.200403 9.159579 7.895185 32 H 7.863296 8.312596 8.054169 7.301097 6.793829 33 H 9.097809 10.059922 10.117574 9.212731 8.157633 34 H 5.122239 6.015260 5.862928 4.746639 3.557315 35 H 6.804021 8.074538 8.405271 7.547482 6.171942 36 H 2.933086 4.252953 5.274955 5.285592 4.288879 37 H 1.085240 2.133553 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265563 9.061624 8.690709 7.419060 6.433212 42 H 11.932229 12.932254 12.766456 11.558664 10.435719 43 H 11.063361 12.226204 12.334885 11.287922 10.022111 44 H 7.104912 8.264789 8.581039 7.804141 6.566954 45 H 5.426147 6.531041 6.836347 6.118662 4.925819 46 H 6.444850 7.430747 7.308461 6.149032 4.919359 47 H 6.777239 7.931294 8.083845 7.115983 5.805088 48 H 7.833632 8.935938 8.936114 7.822007 6.540068 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661078 5.657072 6.495034 7.264901 7.268791 33 H 3.144001 3.636075 4.050612 4.069364 3.624403 34 H 3.196935 3.610559 4.996127 5.879234 5.637247 35 H 2.762681 4.041124 4.999207 5.054952 4.101716 36 H 7.302307 8.318027 9.605194 10.031169 9.213575 37 H 8.343100 9.152535 10.522681 11.167977 10.523668 38 H 10.065118 10.645781 12.031849 12.861329 12.395024 39 H 8.165865 8.204623 9.489127 10.621769 10.600067 40 H 5.909455 6.141776 7.481205 8.488850 8.328938 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918416 4.974911 4.042829 45 H 3.462139 4.492178 5.717540 6.138478 5.431933 46 H 3.323529 3.655206 4.737289 5.442465 5.225145 47 H 4.009438 4.729171 5.642465 5.963502 5.409584 48 H 2.667164 3.192817 3.930588 4.238964 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517466 0.000000 33 H 3.127969 4.160725 0.000000 34 H 4.436906 4.969709 4.928096 0.000000 35 H 2.830115 7.123371 4.804310 3.491883 0.000000 36 H 7.853701 8.695380 8.562207 5.242911 5.204745 37 H 9.145803 8.313556 9.276297 5.649044 6.816200 38 H 11.047817 9.062193 10.901341 7.037908 8.943672 39 H 9.458327 7.363629 9.485161 5.033730 8.086499 40 H 7.138357 6.440952 7.567602 2.774459 5.629783 41 H 3.369232 5.303925 4.179183 3.168274 4.521700 42 H 3.390745 8.052865 4.836587 6.932969 6.062354 43 H 2.135914 8.060519 4.146361 6.558652 4.573270 44 H 2.800127 5.152982 2.699872 3.637905 2.572080 45 H 4.103612 4.586087 3.797626 2.551768 3.016625 46 H 4.248952 7.402226 6.237027 2.666749 3.062500 47 H 4.430941 8.585879 6.843245 3.901284 2.516597 48 H 3.068137 7.892711 5.739316 3.759891 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315580 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299508 4.958349 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217821 8.816845 10.106208 7.359004 5.454660 42 H 11.094029 12.251223 13.933181 11.597901 9.507651 43 H 9.722778 11.168850 13.144511 11.562299 9.247851 44 H 6.042575 7.113384 9.072087 8.320257 6.123796 45 H 4.824912 5.522128 7.348636 6.693050 4.614317 46 H 5.813770 6.882158 8.457146 6.374385 4.037634 47 H 5.373995 6.966368 8.862337 7.533034 5.145550 48 H 6.704000 8.113988 9.926098 8.087165 5.701088 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974725 4.522603 0.000000 45 H 4.568099 7.197554 6.081203 1.773211 0.000000 46 H 3.496104 6.397847 6.060035 4.768066 4.402618 47 H 4.898592 6.877927 5.989146 4.920124 4.819585 48 H 3.556899 5.136208 4.548398 4.419695 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716347455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000014 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2671 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000082 -0.000000747 -0.000000685 2 9 0.000000138 -0.000000059 0.000000077 3 9 0.000000853 0.000001200 0.000000437 4 8 0.000000286 0.000000104 0.000000450 5 7 -0.000000684 0.000000467 0.000000831 6 7 -0.000000345 0.000000376 0.000000199 7 7 -0.000000459 0.000000809 0.000001275 8 7 -0.000000059 -0.000000196 -0.000000417 9 7 -0.000000330 -0.000000420 -0.000000097 10 6 -0.000000416 0.000000257 0.000001313 11 6 -0.000000641 -0.000000201 0.000000460 12 6 -0.000000267 -0.000000114 0.000000155 13 6 0.000000015 0.000000331 -0.000000037 14 6 0.000000189 -0.000000007 -0.000000282 15 6 0.000000646 -0.000000007 -0.000000495 16 6 0.000000121 -0.000000497 -0.000000463 17 6 -0.000000259 -0.000000850 -0.000000617 18 6 -0.000000129 -0.000000626 -0.000000396 19 6 -0.000000359 -0.000000356 -0.000000187 20 6 -0.000000152 -0.000000556 -0.000000317 21 6 -0.000000413 -0.000000771 -0.000000413 22 6 -0.000000289 -0.000000826 -0.000000343 23 6 -0.000000283 -0.000000471 -0.000000206 24 6 -0.000000049 -0.000000225 -0.000000095 25 6 0.000000033 -0.000000273 -0.000000231 26 6 0.000000088 0.000000375 0.000000102 27 6 0.000000456 0.000000708 0.000000244 28 6 0.000000512 0.000000931 0.000000457 29 6 0.000000580 0.000000839 0.000000233 30 6 0.000000412 0.000000507 0.000000111 31 6 0.000000242 0.000000235 0.000000248 32 1 -0.000000669 0.000000610 0.000001164 33 1 -0.000000424 0.000000471 0.000000653 34 1 0.000000199 0.000000197 -0.000000083 35 1 0.000000116 -0.000000238 -0.000000401 36 1 -0.000000296 -0.000001097 -0.000000732 37 1 -0.000000548 -0.000000996 -0.000000510 38 1 -0.000000609 -0.000000946 -0.000000405 39 1 0.000000065 0.000000022 -0.000000060 40 1 0.000000145 -0.000000040 -0.000000201 41 1 0.000000483 0.000000798 0.000000261 42 1 0.000000677 0.000001025 0.000000375 43 1 0.000000325 0.000000452 0.000000136 44 1 -0.000000412 -0.000000058 0.000000094 45 1 -0.000000414 -0.000000275 0.000000053 46 1 0.000000634 0.000000142 -0.000000469 47 1 0.000000649 -0.000000181 -0.000000747 48 1 0.000000726 0.000000179 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000084 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 27 DE= 1.14D-11 DEPred=-2.08D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00255 0.00309 0.00387 0.00765 Eigenvalues --- 0.00873 0.00961 0.01367 0.01527 0.01625 Eigenvalues --- 0.01792 0.01873 0.02021 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02165 0.02174 0.02179 Eigenvalues --- 0.02186 0.02203 0.02205 0.02211 0.02228 Eigenvalues --- 0.02234 0.02251 0.02257 0.02265 0.02358 Eigenvalues --- 0.02376 0.02474 0.02626 0.03116 0.04390 Eigenvalues --- 0.04654 0.04866 0.05187 0.05306 0.05549 Eigenvalues --- 0.05618 0.05892 0.06383 0.06509 0.07094 Eigenvalues --- 0.07268 0.08320 0.08650 0.09620 0.12719 Eigenvalues --- 0.14977 0.15357 0.15767 0.15873 0.15927 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16018 0.16060 0.16149 0.16667 0.18652 Eigenvalues --- 0.19054 0.19466 0.20615 0.21754 0.21992 Eigenvalues --- 0.22195 0.22761 0.22926 0.23401 0.23663 Eigenvalues --- 0.23981 0.24105 0.24679 0.24842 0.24996 Eigenvalues --- 0.25059 0.25078 0.25124 0.25829 0.26517 Eigenvalues --- 0.27677 0.28978 0.29655 0.29861 0.31373 Eigenvalues --- 0.32109 0.33425 0.33559 0.34447 0.34522 Eigenvalues --- 0.34595 0.34672 0.34798 0.34999 0.35326 Eigenvalues --- 0.35415 0.35454 0.35458 0.35485 0.35495 Eigenvalues --- 0.35678 0.35882 0.35906 0.36007 0.36178 Eigenvalues --- 0.38751 0.39377 0.41077 0.41700 0.42313 Eigenvalues --- 0.43097 0.44271 0.45360 0.45706 0.46493 Eigenvalues --- 0.46709 0.46871 0.47176 0.47387 0.47684 Eigenvalues --- 0.47967 0.48094 0.49785 0.50521 0.52163 Eigenvalues --- 0.53281 0.54089 0.54397 0.55912 0.59359 Eigenvalues --- 0.62674 0.66220 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.21837777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29606057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 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2.09718 A59 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13578 0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01268 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.293130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976563 6.690076 2 9 0 -2.017281 10.804797 2.789884 3 9 0 2.371018 9.380282 -0.060158 4 8 0 1.086114 8.435276 4.457244 5 7 0 1.114032 11.201016 5.099616 6 7 0 2.097934 10.929550 5.983452 7 7 0 2.721426 12.601908 4.591126 8 7 0 -0.484286 7.381156 6.490647 9 7 0 3.759690 4.203442 11.983761 10 6 0 3.035309 11.794283 5.636939 11 6 0 1.504549 12.195392 4.278951 12 6 0 -0.112852 10.439035 5.104445 13 6 0 -0.055271 9.197291 4.171208 14 6 0 -1.348771 8.336829 4.372330 15 6 0 -1.355681 7.109369 3.451677 16 6 0 -1.468506 7.891451 5.803966 17 6 0 -2.181127 7.280777 8.049668 18 6 0 -0.860604 7.035205 7.770815 19 6 0 2.978831 4.687706 11.271177 20 6 0 0.126613 6.441838 8.683641 21 6 0 -0.106613 6.377071 10.065285 22 6 0 0.822434 5.801268 10.916237 23 6 0 2.016673 5.281569 10.396187 24 6 0 2.265152 5.349559 9.018671 25 6 0 1.326791 5.924733 8.175829 26 6 0 0.059176 9.650888 2.719799 27 6 0 1.176789 9.302224 1.959863 28 6 0 1.284514 9.731903 0.645653 29 6 0 0.311471 10.509839 0.036797 30 6 0 -0.808051 10.865453 0.782485 31 6 0 -0.913196 10.435047 2.095238 32 1 0 3.978280 11.847479 6.164166 33 1 0 0.877829 12.587126 3.489887 34 1 0 0.930482 8.013155 5.323461 35 1 0 -2.212016 8.965302 4.135446 36 1 0 -2.731217 7.072871 8.956080 37 1 0 -1.014766 6.796937 10.485664 38 1 0 0.635310 5.758313 11.983831 39 1 0 3.189818 4.949205 8.616818 40 1 0 1.514914 5.971667 7.109107 41 1 0 1.957085 8.698099 2.405427 42 1 0 0.430828 10.827306 -0.992946 43 1 0 -1.601446 11.471642 0.359176 44 1 0 -0.937907 11.093217 4.816790 45 1 0 -0.267796 10.114802 6.135098 46 1 0 -0.468129 6.498719 3.631730 47 1 0 -2.243973 6.499162 3.635056 48 1 0 -1.360432 7.415293 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646207 4.245677 4.790713 0.000000 5 N 5.435511 3.911135 5.614121 2.839496 0.000000 6 N 5.901479 5.210512 6.245001 3.094269 1.350156 7 N 7.622758 5.378608 5.668871 4.478057 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368171 9 N 9.351331 12.707425 13.182718 9.039076 10.166464 10 C 7.187336 5.883322 6.222990 4.058814 2.081342 11 C 6.600498 4.068705 5.244376 3.787525 1.347138 12 C 4.086379 3.019574 5.827838 2.423105 1.444258 13 C 4.035698 2.888185 4.881068 1.401871 2.498825 14 C 2.847080 3.006977 5.879845 2.438353 3.846805 15 C 3.717678 3.812070 5.601635 2.954921 5.055370 16 C 1.739096 4.227698 7.165648 2.938620 4.256622 17 C 1.715562 6.333316 9.534109 4.991317 5.910089 18 C 2.544037 6.352748 8.790160 4.090191 5.328083 19 C 8.191611 11.589317 12.279612 8.003521 9.164543 20 C 3.984007 7.639900 9.493463 4.770417 6.039040 21 C 4.701756 8.728509 10.848158 6.091710 7.029814 22 C 6.076025 9.956751 11.648549 6.980410 7.942001 23 C 6.766862 10.229109 11.236555 6.788436 7.994265 24 C 6.296973 9.321837 9.933936 5.631909 7.136078 25 C 4.981515 8.000390 8.992370 4.493176 6.111261 26 C 5.262794 2.376571 3.625742 2.356062 3.029711 27 C 6.423862 3.626119 2.347927 2.645133 3.669796 28 C 7.592984 4.080524 1.342497 4.030983 4.693095 29 C 7.835975 3.617952 2.350964 4.944111 5.172424 30 C 6.920041 2.344263 3.608636 4.795567 4.737576 31 C 5.599672 1.355821 4.067471 3.684480 3.704410 32 H 7.964610 6.958428 6.885678 4.787623 3.123314 33 H 6.800488 3.471076 5.011615 4.268140 2.137364 34 H 4.126050 4.785560 5.738252 0.976084 3.200977 35 H 2.840241 2.287400 6.227319 3.355911 4.121970 36 H 2.450495 7.242855 10.613647 6.055385 6.833727 37 H 4.426249 8.734587 11.373283 6.590880 7.275796 38 H 6.774122 10.818129 12.696024 8.001180 8.788891 39 H 7.122378 9.764989 9.777259 5.820681 7.467579 40 H 4.923661 7.381818 7.984356 3.644944 5.616480 41 H 6.563624 4.514595 2.591491 2.244464 3.772796 42 H 8.869625 4.505946 2.593898 5.987969 6.142128 43 H 7.358556 2.554592 4.508891 5.765124 5.469811 44 H 4.161937 2.314430 6.137406 3.360146 2.074142 45 H 3.484466 3.837610 6.773777 2.732961 2.039983 46 H 4.214190 4.653051 5.476696 2.616753 5.173927 47 H 3.468738 4.393654 6.576747 3.938783 5.960585 48 H 4.611247 3.474210 4.883683 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414127 0.000000 9 N 9.165460 11.236693 7.634363 0.000000 10 C 1.321554 1.358127 5.708945 9.921075 0.000000 11 C 2.204492 1.320416 5.658969 11.327887 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304731 4.413366 2.976944 10.026387 4.294697 14 C 4.604095 5.899600 2.479498 10.055602 5.724804 15 C 5.738565 6.934633 3.173096 10.363777 6.782668 16 C 4.688471 6.419885 1.304078 8.895240 5.961908 17 C 5.991090 8.019413 2.306489 7.761467 7.307818 18 C 5.207066 7.343674 1.378451 6.864029 6.510022 19 C 8.227797 10.359727 6.488553 1.162767 9.069248 20 C 5.596132 7.837615 2.462670 5.394483 6.811136 21 C 6.499727 8.758585 3.732139 4.832547 7.669948 22 C 7.229007 9.479552 4.877439 3.510003 8.287583 23 C 7.167882 9.369247 5.090806 2.592461 8.130406 24 C 6.354276 8.509284 4.251788 3.512689 7.318724 25 C 5.518095 7.705828 2.870715 4.835513 6.619412 26 C 4.054990 4.392944 4.434674 11.366154 4.686280 27 C 4.436888 4.494148 5.194003 11.538955 4.815116 28 C 5.530652 5.086099 6.543594 12.854690 5.677291 29 C 6.223369 5.561164 7.216236 13.942410 6.358513 30 C 5.958097 5.475238 6.695391 13.809968 6.260980 31 C 4.942636 4.912761 5.369342 12.587757 5.475570 32 H 2.100226 2.150186 6.322114 9.609722 1.081661 33 H 3.233277 2.147509 6.161335 12.277507 3.145339 34 H 3.209968 4.980005 1.939926 8.177892 4.338835 35 H 5.084198 6.145844 3.322882 10.951376 6.147522 36 H 6.857929 8.908108 3.349940 7.715721 8.158508 37 H 6.858375 9.077577 4.072208 5.636127 8.055229 38 H 8.055155 10.287798 5.836282 3.489895 9.081628 39 H 6.625056 8.659646 4.892242 3.495314 7.467171 40 H 5.117384 7.194165 2.523084 5.650477 6.195300 41 H 4.219181 4.538857 4.937981 10.732931 4.603433 42 H 7.173551 6.291097 8.289605 14.944959 7.188445 43 H 6.753648 6.154196 7.454868 14.720716 7.032665 44 H 3.256411 3.964566 4.097190 10.995539 4.117108 45 H 2.506689 4.183897 2.765159 9.239680 3.738893 46 H 5.634496 6.952886 2.992050 9.638421 6.658674 47 H 6.632908 7.925451 3.468258 10.536374 7.740585 48 H 6.093635 6.953555 4.180963 11.328246 6.997047 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799861 2.546126 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534376 0.000000 16 C 5.448728 2.969396 2.523559 1.504088 2.481461 17 C 7.208049 4.788183 4.820243 3.915466 4.674641 18 C 6.664428 4.388020 4.275553 3.671816 4.348052 19 C 10.364849 8.981362 8.941571 8.924031 9.262668 20 C 7.375866 5.370808 5.290337 4.935094 5.478708 21 C 8.362438 6.411670 6.534250 6.147629 6.770247 22 C 9.241411 7.494035 7.602549 7.346150 7.885110 23 C 9.245745 7.690049 7.640432 7.546368 7.933463 24 C 8.361154 6.846812 6.609637 6.600962 6.870137 25 C 7.385014 5.646671 5.353198 5.238649 5.560272 26 C 3.315804 2.517401 1.524938 2.537701 2.999464 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725832 3.809248 4.771639 4.660696 29 C 4.718092 5.085875 4.353233 5.125937 5.099412 30 C 4.397969 4.398235 3.851348 4.424173 4.640329 31 C 3.703094 3.113823 2.564707 3.126882 3.618819 32 H 3.129604 4.454669 5.221581 6.626674 7.632720 33 H 1.081136 2.864008 3.581321 4.878676 5.915730 34 H 4.348754 2.649794 1.923948 2.490865 3.089813 35 H 4.926147 2.741776 2.169480 1.093748 2.155305 36 H 8.127575 5.746476 5.879528 4.951718 5.673789 37 H 8.603113 6.560171 6.823099 6.313135 7.049171 38 H 10.077537 8.354332 8.563910 8.277697 8.864934 39 H 8.611879 7.306342 6.952718 7.077462 7.211557 40 H 6.837006 5.160007 4.636959 4.613527 4.786593 41 H 3.993237 3.821021 2.723372 3.863665 3.820094 42 H 5.551345 6.133883 5.437070 6.177025 6.063773 43 H 5.053281 5.079348 4.700523 5.098657 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727095 4.173353 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849311 4.714168 3.515363 2.173012 1.093181 48 H 5.880301 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596987 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486339 3.720302 1.402033 26 C 3.865426 6.248511 5.761993 10.309395 6.772737 27 C 4.874935 7.242069 6.561822 10.547118 7.381996 28 C 6.129810 8.534525 7.914648 11.883450 8.762107 29 C 6.579097 8.991440 8.559316 12.931486 9.557757 30 C 5.873343 8.218710 7.969336 12.748242 9.103309 31 C 4.531326 6.856552 6.616182 11.505549 7.773929 32 H 6.741467 7.896087 7.010998 8.851148 7.099581 33 H 5.736691 7.635847 7.223041 11.285545 8.081088 34 H 2.449661 4.201273 3.186521 7.115453 3.795531 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829299 2.743825 2.729641 4.584179 2.162435 38 H 6.867828 5.072264 4.649486 2.673231 3.408406 39 H 6.186189 5.882596 4.633901 2.675540 3.408173 40 H 3.780179 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284265 9.784107 6.917899 42 H 7.643607 10.058282 9.635940 13.949757 10.628321 43 H 6.517759 8.777417 8.669672 13.640839 9.878352 44 H 3.392250 5.150903 5.019931 9.901036 6.141748 45 H 2.548459 3.918943 3.537077 8.146979 4.487906 46 H 2.767502 4.802515 4.192121 8.574523 5.087117 47 H 2.691466 4.483712 4.393809 9.427057 5.577740 48 H 3.436175 5.707920 5.404758 10.243025 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087559 9.047081 7.939997 6.727507 27 C 8.712147 9.622832 9.383103 8.163018 7.075887 28 C 10.095523 11.006739 10.743111 9.501264 8.438002 29 C 10.854729 11.865662 11.728576 10.541320 9.396697 30 C 10.334794 11.445408 11.470923 10.378074 9.144933 31 C 8.979944 10.114066 10.200403 9.159586 7.895192 32 H 7.863233 8.312533 8.054134 7.301094 6.793828 33 H 9.097789 10.059902 10.117565 9.212736 8.157641 34 H 5.122229 6.015252 5.862927 4.746648 3.557326 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933091 4.252955 5.274953 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265558 9.061620 8.690712 7.419072 6.433224 42 H 11.932221 12.932248 12.766458 11.558673 10.435727 43 H 11.063351 12.226196 12.334885 11.287929 10.022118 44 H 7.104912 8.264792 8.581053 7.804166 6.566980 45 H 5.426139 6.531039 6.836360 6.118690 4.925848 46 H 6.444852 7.430749 7.308459 6.149026 4.919353 47 H 6.777246 7.931299 8.083844 7.115976 5.805079 48 H 7.833634 8.935939 8.936113 7.822004 6.540064 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661100 5.657105 6.495076 7.264944 7.268825 33 H 3.143998 3.636061 4.050600 4.069363 3.624414 34 H 3.196937 3.610562 4.996131 5.879237 5.637248 35 H 2.762679 4.041122 4.999205 5.054948 4.101711 36 H 7.302306 8.318027 9.605193 10.031167 9.213571 37 H 8.343084 9.152522 10.522667 11.167962 10.523651 38 H 10.065107 10.645771 12.031840 12.861318 12.395012 39 H 8.165880 8.204640 9.489145 10.621784 10.600081 40 H 5.909473 6.141795 7.481223 8.488866 8.328953 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733470 3.980154 4.918406 4.974898 4.042816 45 H 3.462137 4.492182 5.717542 6.138476 5.431926 46 H 3.323529 3.655206 4.737288 5.442463 5.225142 47 H 4.009435 4.729169 5.642461 5.963497 5.409578 48 H 2.667162 3.192814 3.930584 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517490 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436906 4.969698 4.928081 0.000000 35 H 2.830111 7.123370 4.804321 3.491885 0.000000 36 H 7.853698 8.695344 8.562213 5.242909 5.204746 37 H 9.145786 8.313473 9.276266 5.649027 6.816193 38 H 11.047805 9.062114 10.901312 7.037895 8.943669 39 H 9.458340 7.363652 9.485176 5.033745 8.086504 40 H 7.138372 6.440983 7.567624 2.774485 5.629789 41 H 3.369231 5.303955 4.179161 3.168278 4.521700 42 H 3.390745 8.052913 4.836586 6.932972 6.062349 43 H 2.135914 8.060552 4.146379 6.558653 4.573264 44 H 2.800115 5.152982 2.699876 3.637908 2.572082 45 H 4.103604 4.586085 3.797629 2.551773 3.016612 46 H 4.248949 7.402230 6.237021 2.666755 3.062500 47 H 4.430936 8.585879 6.843248 3.901289 2.516597 48 H 3.068133 7.892722 5.739315 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315593 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816833 10.106200 7.359023 5.454682 42 H 11.094026 12.251208 13.933171 11.597916 9.507667 43 H 9.722773 11.168833 13.144498 11.562312 9.247865 44 H 6.042588 7.113372 9.072084 8.320289 6.123833 45 H 4.824907 5.522103 7.348625 6.693088 4.614361 46 H 5.813770 6.882162 8.457149 6.374376 4.037622 47 H 5.373997 6.966380 8.862346 7.533021 5.145533 48 H 6.704002 8.113990 9.926099 8.087159 5.701081 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464554 5.974712 4.522589 0.000000 45 H 4.568106 7.197551 6.081193 1.773212 0.000000 46 H 3.496106 6.397845 6.060032 4.768069 4.402618 47 H 4.898592 6.877921 5.989139 4.920127 4.819579 48 H 3.556897 5.136202 4.548393 4.419694 4.734164 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716240402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3164 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3291 3010. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 -0.000000774 -0.000000586 2 9 0.000000004 0.000000016 -0.000000145 3 9 0.000000854 0.000001202 0.000000437 4 8 0.000000282 0.000000322 -0.000000096 5 7 -0.000000278 0.000000261 0.000000135 6 7 -0.000000543 0.000000219 0.000001147 7 7 -0.000000553 0.000000375 0.000000773 8 7 -0.000000071 -0.000000316 -0.000000395 9 7 -0.000000327 -0.000000389 -0.000000085 10 6 -0.000000744 0.000000489 0.000000808 11 6 -0.000000564 0.000000639 0.000001094 12 6 -0.000000288 -0.000000254 0.000000147 13 6 -0.000000065 0.000000409 0.000000015 14 6 0.000000165 -0.000000218 -0.000000347 15 6 0.000000634 0.000000017 -0.000000484 16 6 0.000000316 -0.000000406 -0.000000352 17 6 -0.000000205 -0.000000820 -0.000000681 18 6 -0.000000116 -0.000000559 -0.000000373 19 6 -0.000000294 -0.000000463 -0.000000148 20 6 -0.000000216 -0.000000523 -0.000000326 21 6 -0.000000420 -0.000000774 -0.000000478 22 6 -0.000000391 -0.000000799 -0.000000348 23 6 -0.000000290 -0.000000445 -0.000000153 24 6 -0.000000027 -0.000000187 -0.000000181 25 6 0.000000012 -0.000000250 -0.000000254 26 6 0.000000411 0.000000284 0.000000217 27 6 0.000000457 0.000000679 0.000000274 28 6 0.000000462 0.000000961 0.000000421 29 6 0.000000594 0.000000822 0.000000302 30 6 0.000000385 0.000000510 0.000000176 31 6 0.000000208 0.000000395 0.000000056 32 1 -0.000000722 0.000000507 0.000001111 33 1 -0.000000366 0.000000406 0.000000795 34 1 0.000000064 0.000000041 0.000000087 35 1 0.000000140 -0.000000299 -0.000000336 36 1 -0.000000314 -0.000001103 -0.000000732 37 1 -0.000000552 -0.000001040 -0.000000497 38 1 -0.000000625 -0.000000970 -0.000000383 39 1 0.000000114 0.000000031 -0.000000071 40 1 0.000000170 -0.000000017 -0.000000205 41 1 0.000000521 0.000000738 0.000000308 42 1 0.000000676 0.000001011 0.000000396 43 1 0.000000344 0.000000442 0.000000139 44 1 -0.000000261 -0.000000132 0.000000240 45 1 -0.000000370 -0.000000165 0.000000236 46 1 0.000000670 0.000000134 -0.000000455 47 1 0.000000658 -0.000000175 -0.000000748 48 1 0.000000717 0.000000171 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000061 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 28 DE= -8.87D-11 DEPred=-1.29D-11 R= 6.86D+00 Trust test= 6.86D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00223 0.00238 0.00309 0.00363 0.00763 Eigenvalues --- 0.00874 0.00964 0.01357 0.01527 0.01625 Eigenvalues --- 0.01792 0.01874 0.02023 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02166 0.02174 0.02179 Eigenvalues --- 0.02184 0.02203 0.02206 0.02211 0.02228 Eigenvalues --- 0.02234 0.02251 0.02258 0.02264 0.02377 Eigenvalues --- 0.02428 0.02471 0.02681 0.03123 0.04443 Eigenvalues --- 0.04670 0.04852 0.05202 0.05341 0.05550 Eigenvalues --- 0.05617 0.05907 0.06512 0.06529 0.07109 Eigenvalues --- 0.07312 0.08318 0.08663 0.09667 0.12730 Eigenvalues --- 0.14834 0.15411 0.15765 0.15888 0.15929 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16017 0.16065 0.16142 0.16657 0.18665 Eigenvalues --- 0.18977 0.19506 0.20694 0.21705 0.21962 Eigenvalues --- 0.22201 0.22691 0.22939 0.23429 0.23654 Eigenvalues --- 0.23992 0.24220 0.24710 0.24891 0.24995 Eigenvalues --- 0.25075 0.25095 0.25165 0.25827 0.26570 Eigenvalues --- 0.27634 0.28962 0.29636 0.30015 0.31333 Eigenvalues --- 0.32058 0.33400 0.33685 0.34443 0.34522 Eigenvalues --- 0.34593 0.34683 0.34797 0.34927 0.35327 Eigenvalues --- 0.35415 0.35454 0.35458 0.35486 0.35496 Eigenvalues --- 0.35679 0.35865 0.35921 0.36005 0.36233 Eigenvalues --- 0.38723 0.39404 0.41032 0.41681 0.42323 Eigenvalues --- 0.43104 0.44300 0.45375 0.45689 0.46503 Eigenvalues --- 0.46768 0.46880 0.47081 0.47339 0.47665 Eigenvalues --- 0.47964 0.48069 0.49708 0.50551 0.52222 Eigenvalues --- 0.53344 0.54077 0.54607 0.55887 0.59392 Eigenvalues --- 0.62783 0.66442 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.51046994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23396212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 -0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 -0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13578 0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 -0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11227 -0.00000 0.00000 -0.00001 -0.00001 3.11226 D10 -0.00410 0.00000 0.00000 0.00001 0.00001 -0.00410 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D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 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=-1.464461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976560 6.690079 2 9 0 -2.017277 10.804807 2.789886 3 9 0 2.371014 9.380269 -0.060157 4 8 0 1.086109 8.435269 4.457241 5 7 0 1.114042 11.201013 5.099609 6 7 0 2.097952 10.929546 5.983436 7 7 0 2.721434 12.601899 4.591098 8 7 0 -0.484290 7.381160 6.490652 9 7 0 3.759694 4.203455 11.983764 10 6 0 3.035327 11.794273 5.636909 11 6 0 1.504550 12.195390 4.278941 12 6 0 -0.112843 10.439033 5.104450 13 6 0 -0.055273 9.197290 4.171210 14 6 0 -1.348775 8.336833 4.372335 15 6 0 -1.355692 7.109374 3.451680 16 6 0 -1.468510 7.891454 5.803971 17 6 0 -2.181133 7.280772 8.049669 18 6 0 -0.860609 7.035204 7.770819 19 6 0 2.978833 4.687715 11.271180 20 6 0 0.126609 6.441838 8.683645 21 6 0 -0.106638 6.377026 10.065283 22 6 0 0.822411 5.801225 10.916234 23 6 0 2.016673 5.281575 10.396190 24 6 0 2.265174 5.349610 9.018680 25 6 0 1.326810 5.924780 8.175839 26 6 0 0.059175 9.650888 2.719801 27 6 0 1.176785 9.302217 1.959865 28 6 0 1.284512 9.731897 0.645655 29 6 0 0.311474 10.509838 0.036799 30 6 0 -0.808046 10.865457 0.782488 31 6 0 -0.913193 10.435052 2.095241 32 1 0 3.978304 11.847465 6.164123 33 1 0 0.877822 12.587127 3.489886 34 1 0 0.930477 8.013147 5.323459 35 1 0 -2.212018 8.965310 4.135453 36 1 0 -2.731225 7.072866 8.956080 37 1 0 -1.014811 6.796851 10.485659 38 1 0 0.635269 5.758234 11.983824 39 1 0 3.189858 4.949294 8.616832 40 1 0 1.514950 5.971748 7.109121 41 1 0 1.957079 8.698088 2.405428 42 1 0 0.430832 10.827305 -0.992943 43 1 0 -1.601438 11.471652 0.359179 44 1 0 -0.937900 11.093217 4.816805 45 1 0 -0.267777 10.114799 6.135104 46 1 0 -0.468142 6.498721 3.631731 47 1 0 -2.243987 6.499170 3.635062 48 1 0 -1.360445 7.415299 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245679 4.790709 0.000000 5 N 5.435525 3.911132 5.614114 2.839499 0.000000 6 N 5.901500 5.210511 6.244984 3.094271 1.350156 7 N 7.622772 5.378595 5.668851 4.478059 2.191980 8 N 2.556527 5.269448 7.420397 2.777059 4.368173 9 N 9.351332 12.707425 13.182711 9.039074 10.166458 10 C 7.187357 5.883314 6.222964 4.058814 2.081342 11 C 6.600508 4.068694 5.244372 3.787532 1.347138 12 C 4.086389 3.019580 5.827838 2.423105 1.444258 13 C 4.035702 2.888188 4.881067 1.401871 2.498825 14 C 2.847079 3.006981 5.879845 2.438352 3.846807 15 C 3.717672 3.812072 5.601635 2.954919 5.055370 16 C 1.739097 4.227704 7.165648 2.938621 4.256627 17 C 1.715562 6.333324 9.534108 4.991320 5.910103 18 C 2.544037 6.352754 8.790159 4.090194 5.328092 19 C 8.191613 11.589318 12.279605 8.003520 9.164539 20 C 3.984007 7.639904 9.493461 4.770418 6.039046 21 C 4.701755 8.728527 10.848168 6.091727 7.029852 22 C 6.076024 9.956766 11.648557 6.980423 7.942032 23 C 6.766863 10.229111 11.236550 6.788435 7.994264 24 C 6.296975 9.321826 9.933917 5.631892 7.136045 25 C 4.981518 8.000379 8.992352 4.493156 6.111226 26 C 5.262797 2.376572 3.625742 2.356061 3.029706 27 C 6.423864 3.626120 2.347927 2.645130 3.669790 28 C 7.592986 4.080524 1.342497 4.030980 4.693088 29 C 7.835979 3.617952 2.350964 4.944108 5.172416 30 C 6.920048 2.344263 3.608636 4.795566 4.737569 31 C 5.599678 1.355821 4.067471 3.684479 3.704404 32 H 7.964634 6.958419 6.885644 4.787622 3.123314 33 H 6.800491 3.471060 5.011623 4.268148 2.137364 34 H 4.126052 4.785562 5.738248 0.976084 3.200983 35 H 2.840241 2.287405 6.227321 3.355911 4.121970 36 H 2.450494 7.242863 10.613646 6.055389 6.833743 37 H 4.426247 8.734619 11.373306 6.590910 7.275863 38 H 6.774120 10.818151 12.696040 8.001201 8.788941 39 H 7.122381 9.764967 9.777228 5.820650 7.467520 40 H 4.923666 7.381794 7.984323 3.644901 5.616411 41 H 6.563623 4.514596 2.591491 2.244460 3.772792 42 H 8.869629 4.505945 2.593898 5.987966 6.142119 43 H 7.358563 2.554592 4.508891 5.765123 5.469804 44 H 4.161939 2.314440 6.137415 3.360147 2.074142 45 H 3.484484 3.837622 6.773774 2.732957 2.039983 46 H 4.214185 4.653053 5.476693 2.616751 5.173927 47 H 3.468729 4.393658 6.576747 3.938781 5.960585 48 H 4.611242 3.474210 4.883685 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417723 6.414132 0.000000 9 N 9.165458 11.236697 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921079 0.000000 11 C 2.204493 1.320416 5.658972 11.327886 2.085245 12 C 2.429162 3.602034 3.377886 10.060017 3.468596 13 C 3.304731 4.413362 2.976944 10.026383 4.294694 14 C 4.604099 5.899597 2.479499 10.055602 5.724804 15 C 5.738567 6.934628 3.173099 10.363783 6.782665 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991114 8.019431 2.306489 7.761469 7.307843 18 C 5.207083 7.343687 1.378452 6.864030 6.510040 19 C 8.227797 10.359733 6.488553 1.162767 9.069254 20 C 5.596145 7.837628 2.462669 5.394484 6.811152 21 C 6.499779 8.758638 3.732143 4.832546 7.670007 22 C 7.229051 9.479599 4.877442 3.510003 8.287635 23 C 7.167886 9.369255 5.090806 2.592461 8.130415 24 C 6.354239 8.509251 4.251785 3.512689 7.318688 25 C 5.518058 7.705794 2.870710 4.835513 6.619376 26 C 4.054983 4.392931 4.434674 11.366151 4.686267 27 C 4.436876 4.494133 5.194002 11.538949 4.815098 28 C 5.530637 5.086077 6.543593 12.854685 5.677267 29 C 6.223354 5.561139 7.216237 13.942405 6.358488 30 C 5.958086 5.475214 6.695393 13.809964 6.260959 31 C 4.942628 4.912743 5.369344 12.587755 5.475555 32 H 2.100226 2.150186 6.322124 9.609730 1.081661 33 H 3.233278 2.147509 6.161334 12.277505 3.145338 34 H 3.209976 4.980013 1.939926 8.177891 4.338843 35 H 5.084201 6.145840 3.322881 10.951375 6.147522 36 H 6.857955 8.908129 3.349940 7.715725 8.158536 37 H 6.858460 9.077662 4.072217 5.636126 8.055322 38 H 8.055220 10.287868 5.836287 3.489895 9.081706 39 H 6.624987 8.659580 4.892236 3.495315 7.467099 40 H 5.117305 7.194091 2.523074 5.650477 6.195220 41 H 4.219169 4.538848 4.937978 10.732925 4.603417 42 H 7.173535 6.291070 8.289605 14.944954 7.188418 43 H 6.753638 6.154171 7.454871 14.720713 7.032645 44 H 3.256411 3.964567 4.097181 10.995522 4.117108 45 H 2.506688 4.183898 2.765154 9.239661 3.738893 46 H 5.634498 6.952882 2.992054 9.638429 6.658672 47 H 6.632912 7.925447 3.468261 10.536381 7.740585 48 H 6.093634 6.953547 4.180966 11.328252 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546128 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969397 2.523560 1.504088 2.481461 17 C 7.208060 4.788189 4.820246 3.915466 4.674637 18 C 6.664436 4.388021 4.275554 3.671817 4.348053 19 C 10.364849 8.981352 8.941568 8.924031 9.262673 20 C 7.375873 5.370804 5.290337 4.935094 5.478711 21 C 8.362478 6.411692 6.534265 6.147634 6.770244 22 C 9.241446 7.494050 7.602561 7.346154 7.885109 23 C 9.245748 7.690041 7.640429 7.546369 7.933468 24 C 8.361123 6.846779 6.609620 6.600959 6.870148 25 C 7.384981 5.646636 5.353178 5.238644 5.560283 26 C 3.315799 2.517402 1.524939 2.537702 2.999465 27 C 3.722365 3.583840 2.533580 3.623594 3.667086 28 C 4.395223 4.725833 3.809248 4.771640 4.660696 29 C 4.718081 5.085877 4.353233 5.125939 5.099413 30 C 4.397955 4.398239 3.851349 4.424176 4.640331 31 C 3.703083 3.113827 2.564709 3.126885 3.618821 32 H 3.129604 4.454668 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581321 4.878673 5.915727 34 H 4.348763 2.649793 1.923947 2.490863 3.089811 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127587 5.746483 5.879531 4.951717 5.673785 37 H 8.603182 6.560216 6.823128 6.313145 7.049165 38 H 10.077592 8.354360 8.563930 8.277704 8.864930 39 H 8.611822 7.306291 6.952690 7.077455 7.211571 40 H 6.836940 5.159946 4.636921 4.613518 4.786612 41 H 3.993240 3.821019 2.723371 3.863664 3.820093 42 H 5.551333 6.133885 5.437070 6.177027 6.063774 43 H 5.053266 5.079352 4.700524 5.098661 5.352889 44 H 2.733065 1.091520 2.188689 2.822060 4.231917 45 H 3.303838 1.091503 2.178040 2.727100 4.173357 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714170 3.515363 2.173012 1.093181 48 H 5.880297 4.242539 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865428 6.248514 5.761995 10.309392 6.772738 27 C 4.874935 7.242070 6.561822 10.547113 7.381995 28 C 6.129811 8.534527 7.914648 11.883445 8.762106 29 C 6.579099 8.991443 8.559317 12.931482 9.557758 30 C 5.873347 8.218715 7.969340 12.748240 9.103311 31 C 4.531329 6.856557 6.616186 11.505547 7.773931 32 H 6.741477 7.896116 7.011020 8.851158 7.099602 33 H 5.736690 7.635852 7.223045 11.285544 8.081091 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829306 2.743817 2.729642 4.584179 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595044 2.151186 41 H 4.892382 7.140801 6.284263 9.784101 6.917896 42 H 7.643609 10.058285 9.635942 13.949752 10.628322 43 H 6.517763 8.777423 8.669677 13.640837 9.878355 44 H 3.392245 5.150901 5.019924 9.901021 6.141739 45 H 2.548465 3.918955 3.537078 8.146963 4.487900 46 H 2.767502 4.802512 4.192123 8.574530 5.087121 47 H 2.691465 4.483705 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043741 9.087571 9.047079 7.939981 6.727490 27 C 8.712159 9.622841 9.383100 8.163000 7.075869 28 C 10.095536 11.006748 10.743108 9.501247 8.437985 29 C 10.854742 11.865673 11.728573 10.541304 9.396681 30 C 10.334809 11.445420 11.470922 10.378059 9.144918 31 C 8.979959 10.114079 10.200402 9.159571 7.895178 32 H 7.863301 8.312595 8.054148 7.301057 6.793792 33 H 9.097822 10.059930 10.117565 9.212707 8.157610 34 H 5.122245 6.015265 5.862927 4.746631 3.557306 35 H 6.804022 8.074539 8.405270 7.547480 6.171940 36 H 2.933083 4.252952 5.274957 5.285596 4.288883 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265569 9.061628 8.690707 7.419052 6.433204 42 H 11.932234 12.932259 12.766455 11.558657 10.435712 43 H 11.063367 12.226209 12.334884 11.287916 10.022104 44 H 7.104926 8.264799 8.581039 7.804131 6.566944 45 H 5.426160 6.531051 6.836346 6.118650 4.925806 46 H 6.444849 7.430748 7.308465 6.149040 4.919367 47 H 6.777236 7.931292 8.083850 7.115994 5.805099 48 H 7.833632 8.935939 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657082 6.495047 7.264915 7.268802 33 H 3.143996 3.636066 4.050603 4.069360 3.624403 34 H 3.196935 3.610559 4.996127 5.879234 5.637247 35 H 2.762681 4.041124 4.999207 5.054952 4.101716 36 H 7.302308 8.318027 9.605194 10.031170 9.213576 37 H 8.343112 9.152547 10.522692 11.167988 10.523680 38 H 10.065126 10.645789 12.031857 12.861337 12.395032 39 H 8.165852 8.204609 9.489114 10.621756 10.600055 40 H 5.909440 6.141760 7.481190 8.488836 8.328925 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980161 4.918414 4.974909 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009436 4.729169 5.642462 5.963499 5.409581 48 H 2.667163 3.192815 3.930585 4.238961 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127970 4.160725 0.000000 34 H 4.436906 4.969705 4.928088 0.000000 35 H 2.830115 7.123371 4.804313 3.491883 0.000000 36 H 7.853703 8.695379 8.562218 5.242912 5.204745 37 H 9.145815 8.313578 9.276324 5.649056 6.816204 38 H 11.047825 9.062204 10.901358 7.037915 8.943675 39 H 9.458314 7.363572 9.485124 5.033717 8.086495 40 H 7.138344 6.440899 7.567565 2.774438 5.629779 41 H 3.369232 5.303934 4.179171 3.168274 4.521699 42 H 3.390745 8.052880 4.836583 6.932969 6.062354 43 H 2.135914 8.060529 4.146364 6.558652 4.573270 44 H 2.800125 5.152982 2.699875 3.637906 2.572082 45 H 4.103610 4.586085 3.797628 2.551769 3.016621 46 H 4.248950 7.402227 6.237021 2.666752 3.062500 47 H 4.430939 8.585879 6.843243 3.901286 2.516597 48 H 3.068134 7.892714 5.739312 3.759893 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315571 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299513 4.958348 4.303132 0.000000 40 H 4.759592 4.299011 4.958040 2.474656 0.000000 41 H 8.217821 8.816856 10.106216 7.358990 5.454643 42 H 11.094029 12.251234 13.933189 11.597888 9.507638 43 H 9.722780 11.168862 13.144519 11.562287 9.247839 44 H 6.042585 7.113408 9.072104 8.320239 6.123775 45 H 4.824919 5.522152 7.348651 6.693030 4.614293 46 H 5.813766 6.882155 8.457145 6.374395 4.037647 47 H 5.373990 6.966360 8.862333 7.533048 5.145568 48 H 6.703998 8.113986 9.926097 8.087171 5.701096 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974723 4.522601 0.000000 45 H 4.568100 7.197554 6.081201 1.773211 0.000000 46 H 3.496102 6.397844 6.060033 4.768068 4.402619 47 H 4.898590 6.877923 5.989144 4.920126 4.819584 48 H 3.556897 5.136204 4.548395 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717110688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2608 2517. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000195 -0.000000743 -0.000000697 2 9 0.000000175 -0.000000086 0.000000027 3 9 0.000000879 0.000001187 0.000000412 4 8 0.000000358 0.000000124 0.000000286 5 7 -0.000000919 0.000000526 0.000000808 6 7 -0.000000221 0.000000130 0.000000312 7 7 -0.000000509 0.000000795 0.000001480 8 7 -0.000000093 -0.000000246 -0.000000323 9 7 -0.000000353 -0.000000408 -0.000000113 10 6 -0.000000450 0.000000512 0.000000981 11 6 -0.000000348 -0.000000234 0.000000467 12 6 -0.000000345 -0.000000239 0.000000125 13 6 0.000000019 0.000000489 0.000000000 14 6 0.000000211 -0.000000065 -0.000000320 15 6 0.000000642 -0.000000021 -0.000000513 16 6 0.000000191 -0.000000388 -0.000000434 17 6 -0.000000191 -0.000000818 -0.000000685 18 6 -0.000000101 -0.000000658 -0.000000361 19 6 -0.000000252 -0.000000425 -0.000000103 20 6 -0.000000158 -0.000000549 -0.000000293 21 6 -0.000000402 -0.000000768 -0.000000528 22 6 -0.000000259 -0.000000826 -0.000000363 23 6 -0.000000378 -0.000000422 -0.000000219 24 6 -0.000000092 -0.000000211 -0.000000157 25 6 0.000000017 -0.000000281 -0.000000179 26 6 0.000000152 0.000000347 0.000000094 27 6 0.000000508 0.000000692 0.000000215 28 6 0.000000462 0.000000953 0.000000530 29 6 0.000000607 0.000000831 0.000000211 30 6 0.000000411 0.000000506 0.000000124 31 6 0.000000120 0.000000333 0.000000266 32 1 -0.000000730 0.000000574 0.000001140 33 1 -0.000000449 0.000000454 0.000000653 34 1 0.000000134 0.000000140 0.000000064 35 1 0.000000101 -0.000000214 -0.000000405 36 1 -0.000000277 -0.000001117 -0.000000731 37 1 -0.000000548 -0.000000985 -0.000000504 38 1 -0.000000593 -0.000000954 -0.000000386 39 1 0.000000082 0.000000013 -0.000000038 40 1 0.000000139 -0.000000039 -0.000000201 41 1 0.000000476 0.000000803 0.000000260 42 1 0.000000677 0.000001023 0.000000371 43 1 0.000000317 0.000000453 0.000000143 44 1 -0.000000410 -0.000000085 0.000000082 45 1 -0.000000419 -0.000000242 0.000000148 46 1 0.000000650 0.000000145 -0.000000467 47 1 0.000000639 -0.000000184 -0.000000741 48 1 0.000000728 0.000000180 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000078 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 29 DE= 1.09D-11 DEPred=-1.46D-11 R=-7.45D-01 Trust test=-7.45D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00242 0.00248 0.00309 0.00370 0.00758 Eigenvalues --- 0.00854 0.00962 0.01366 0.01536 0.01625 Eigenvalues --- 0.01792 0.01874 0.02022 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02166 0.02175 0.02179 Eigenvalues --- 0.02186 0.02203 0.02206 0.02211 0.02228 Eigenvalues --- 0.02234 0.02252 0.02258 0.02266 0.02376 Eigenvalues --- 0.02394 0.02477 0.02744 0.03127 0.04404 Eigenvalues --- 0.04652 0.04864 0.05193 0.05309 0.05553 Eigenvalues --- 0.05617 0.05893 0.06489 0.06513 0.07098 Eigenvalues --- 0.07280 0.08316 0.08696 0.09625 0.12743 Eigenvalues --- 0.14912 0.15386 0.15797 0.15865 0.15927 Eigenvalues --- 0.15997 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16015 0.16067 0.16139 0.16667 0.18659 Eigenvalues --- 0.19070 0.19433 0.20756 0.21829 0.21924 Eigenvalues --- 0.22165 0.22811 0.22938 0.23428 0.23680 Eigenvalues --- 0.23982 0.24050 0.24685 0.24861 0.24995 Eigenvalues --- 0.25069 0.25107 0.25141 0.25824 0.26537 Eigenvalues --- 0.27740 0.29013 0.29656 0.30023 0.31486 Eigenvalues --- 0.31986 0.33390 0.33627 0.34444 0.34522 Eigenvalues --- 0.34593 0.34682 0.34799 0.34971 0.35327 Eigenvalues --- 0.35415 0.35452 0.35458 0.35484 0.35496 Eigenvalues --- 0.35682 0.35885 0.35930 0.36011 0.36218 Eigenvalues --- 0.38735 0.39463 0.41023 0.41692 0.42313 Eigenvalues --- 0.43084 0.44310 0.45362 0.45589 0.46503 Eigenvalues --- 0.46739 0.46874 0.47270 0.47328 0.47717 Eigenvalues --- 0.47963 0.48107 0.49663 0.50543 0.52184 Eigenvalues --- 0.53295 0.54059 0.54745 0.55902 0.59260 Eigenvalues --- 0.62644 0.66425 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.79270334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42487855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 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D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.635571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976567 6.690077 2 9 0 -2.017279 10.804798 2.789887 3 9 0 2.371019 9.380284 -0.060157 4 8 0 1.086116 8.435275 4.457244 5 7 0 1.114032 11.201019 5.099612 6 7 0 2.097944 10.929553 5.983437 7 7 0 2.721415 12.601920 4.591111 8 7 0 -0.484285 7.381154 6.490648 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035312 11.794290 5.636917 11 6 0 1.504536 12.195401 4.278947 12 6 0 -0.112849 10.439032 5.104449 13 6 0 -0.055269 9.197291 4.171209 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451678 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181127 7.280780 8.049669 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978825 4.687699 11.271180 20 6 0 0.126612 6.441836 8.683643 21 6 0 -0.106615 6.377069 10.065287 22 6 0 0.822430 5.801264 10.916239 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265149 5.349554 9.018674 25 6 0 1.326789 5.924730 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302225 1.959864 28 6 0 1.284515 9.731905 0.645655 29 6 0 0.311473 10.509841 0.036799 30 6 0 -0.808049 10.865455 0.782488 31 6 0 -0.913194 10.435048 2.095241 32 1 0 3.978288 11.847487 6.164134 33 1 0 0.877806 12.587137 3.489892 34 1 0 0.930484 8.013152 5.323460 35 1 0 -2.212014 8.965300 4.135445 36 1 0 -2.731216 7.072876 8.956082 37 1 0 -1.014768 6.796935 10.485665 38 1 0 0.635305 5.758308 11.983833 39 1 0 3.189815 4.949199 8.616822 40 1 0 1.514913 5.971664 7.109109 41 1 0 1.957087 8.698099 2.405427 42 1 0 0.430830 10.827309 -0.992943 43 1 0 -1.601445 11.471645 0.359179 44 1 0 -0.937908 11.093212 4.816800 45 1 0 -0.267785 10.114798 6.135102 46 1 0 -0.468124 6.498717 3.631734 47 1 0 -2.243969 6.499160 3.635056 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790713 0.000000 5 N 5.435510 3.911129 5.614117 2.839499 0.000000 6 N 5.901487 5.210507 6.244984 3.094266 1.350156 7 N 7.622757 5.378594 5.668864 4.478064 2.191980 8 N 2.556528 5.269444 7.420400 2.777061 4.368177 9 N 9.351331 12.707426 13.182723 9.039079 10.166475 10 C 7.187343 5.883312 6.222971 4.058815 2.081342 11 C 6.600493 4.068693 5.244378 3.787534 1.347138 12 C 4.086375 3.019576 5.827838 2.423104 1.444259 13 C 4.035697 2.888185 4.881068 1.401872 2.498824 14 C 2.847080 3.006978 5.879844 2.438353 3.846806 15 C 3.717680 3.812073 5.601635 2.954918 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256625 17 C 1.715563 6.333314 9.534109 4.991318 5.910092 18 C 2.544037 6.352747 8.790161 4.090193 5.328089 19 C 8.191611 11.589318 12.279616 8.003524 9.164553 20 C 3.984007 7.639900 9.493465 4.770419 6.039048 21 C 4.701756 8.728509 10.848160 6.091713 7.029822 22 C 6.076025 9.956752 11.648553 6.980413 7.942011 23 C 6.766862 10.229110 11.236559 6.788439 7.994275 24 C 6.296973 9.321838 9.933940 5.631912 7.136088 25 C 4.981516 8.000391 8.992373 4.493179 6.111270 26 C 5.262792 2.376571 3.625742 2.356062 3.029707 27 C 6.423862 3.626120 2.347927 2.645133 3.669792 28 C 7.592983 4.080524 1.342497 4.030983 4.693090 29 C 7.835973 3.617952 2.350964 4.944110 5.172418 30 C 6.920039 2.344263 3.608636 4.795567 4.737569 31 C 5.599670 1.355821 4.067471 3.684480 3.704403 32 H 7.964620 6.958417 6.885652 4.787622 3.123314 33 H 6.800477 3.471060 5.011631 4.268152 2.137364 34 H 4.126051 4.785561 5.738251 0.976084 3.200983 35 H 2.840241 2.287401 6.227317 3.355911 4.121970 36 H 2.450495 7.242852 10.613647 6.055386 6.833729 37 H 4.426248 8.734586 11.373285 6.590883 7.275803 38 H 6.774122 10.818129 12.696028 8.001183 8.788901 39 H 7.122378 9.764990 9.777264 5.820684 7.467589 40 H 4.923662 7.381819 7.984359 3.644947 5.616488 41 H 6.563624 4.514596 2.591490 2.244464 3.772795 42 H 8.869623 4.505946 2.593898 5.987968 6.142122 43 H 7.358553 2.554592 4.508891 5.765124 5.469804 44 H 4.161924 2.314434 6.137413 3.360147 2.074142 45 H 3.484467 3.837616 6.773775 2.732957 2.039984 46 H 4.214192 4.653055 5.476699 2.616751 5.173928 47 H 3.468742 4.393657 6.576746 3.938782 5.960585 48 H 4.611250 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414137 0.000000 9 N 9.165478 11.236720 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921103 0.000000 11 C 2.204493 1.320416 5.658976 11.327905 2.085245 12 C 2.429163 3.602034 3.377889 10.060028 3.468597 13 C 3.304728 4.413365 2.976945 10.026389 4.294694 14 C 4.604097 5.899600 2.479498 10.055602 5.724805 15 C 5.738564 6.934632 3.173094 10.363775 6.782666 16 C 4.688478 6.419889 1.304078 8.895240 5.961915 17 C 5.991102 8.019418 2.306489 7.761467 7.307830 18 C 5.207080 7.343685 1.378451 6.864029 6.510037 19 C 8.227814 10.359753 6.488553 1.162767 9.069275 20 C 5.596148 7.837631 2.462670 5.394483 6.811156 21 C 6.499745 8.758603 3.732139 4.832547 7.669970 22 C 7.229026 9.479573 4.877439 3.510003 8.287608 23 C 7.167899 9.369270 5.090806 2.592461 8.130432 24 C 6.354290 8.509307 4.251788 3.512689 7.318747 25 C 5.518109 7.705847 2.870715 4.835513 6.619432 26 C 4.054980 4.392937 4.434675 11.366157 4.686269 27 C 4.436874 4.494143 5.194005 11.538958 4.815103 28 C 5.530636 5.086089 6.543595 12.854694 5.677273 29 C 6.223354 5.561149 7.216237 13.942414 6.358493 30 C 5.958084 5.475221 6.695392 13.809970 6.260962 31 C 4.942626 4.912747 5.369342 12.587759 5.475556 32 H 2.100226 2.150186 6.322129 9.609757 1.081661 33 H 3.233278 2.147509 6.161338 12.277522 3.145338 34 H 3.209973 4.980017 1.939928 8.177895 4.338844 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857941 8.908113 3.349940 7.715720 8.158520 37 H 6.858394 9.077592 4.072209 5.636128 8.055251 38 H 8.055175 10.287819 5.836283 3.489895 9.081655 39 H 6.625068 8.659670 4.892242 3.495313 7.467193 40 H 5.117394 7.194182 2.523083 5.650477 6.195316 41 H 4.219167 4.538858 4.937983 10.732935 4.603422 42 H 7.173535 6.291081 8.289606 14.944963 7.188424 43 H 6.753636 6.154176 7.454869 14.720718 7.032647 44 H 3.256412 3.964566 4.097184 10.995534 4.117108 45 H 2.506691 4.183898 2.765158 9.239673 3.738894 46 H 5.634494 6.952889 2.992047 9.638417 6.658673 47 H 6.632909 7.925450 3.468257 10.536371 7.740586 48 H 6.093629 6.953551 4.180961 11.328243 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674642 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364865 8.981362 8.941573 8.924031 9.262666 20 C 7.375875 5.370806 5.290337 4.935094 5.478707 21 C 8.362447 6.411669 6.534251 6.147629 6.770246 22 C 9.241423 7.494034 7.602550 7.346150 7.885109 23 C 9.245760 7.690049 7.640433 7.546368 7.933461 24 C 8.361169 6.846811 6.609639 6.600962 6.870135 25 C 7.385026 5.646670 5.353199 5.238648 5.560270 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718086 5.085876 4.353233 5.125937 5.099413 30 C 4.397958 4.398237 3.851348 4.424173 4.640331 31 C 3.703085 3.113824 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221578 6.626675 7.632718 33 H 1.081136 2.864008 3.581324 4.878675 5.915731 34 H 4.348764 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879527 4.951718 5.673791 37 H 8.603120 6.560169 6.823100 6.313135 7.049170 38 H 10.077549 8.354331 8.563912 8.277698 8.864933 39 H 8.611896 7.306341 6.952720 7.077461 7.211554 40 H 6.837019 5.160005 4.636960 4.613526 4.786590 41 H 3.993244 3.821021 2.723372 3.863665 3.820093 42 H 5.551338 6.133884 5.437070 6.177025 6.063774 43 H 5.053268 5.079349 4.700523 5.098658 5.352889 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486339 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772739 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914649 11.883454 8.762109 29 C 6.579097 8.991439 8.559316 12.931490 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741476 7.896104 7.011018 8.851182 7.099606 33 H 5.736688 7.635841 7.223042 11.285559 8.081093 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140804 6.284266 9.784111 6.917901 42 H 7.643607 10.058282 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392243 5.150891 5.019922 9.901031 6.141741 45 H 2.548461 3.918942 3.537074 8.146973 4.487902 46 H 2.767501 4.802515 4.192120 8.574519 5.087114 47 H 2.691467 4.483714 4.393809 9.427055 5.577739 48 H 3.436176 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.940000 6.727509 27 C 8.712148 9.622834 9.383107 8.163021 7.075890 28 C 10.095525 11.006741 10.743115 9.501268 8.438005 29 C 10.854730 11.865664 11.728578 10.541323 9.396700 30 C 10.334794 11.445410 11.470925 10.378076 9.144935 31 C 8.979944 10.114067 10.200404 9.159587 7.895193 32 H 7.863263 8.312566 8.054167 7.301122 6.793852 33 H 9.097793 10.059909 10.117576 9.212749 8.157652 34 H 5.122232 6.015255 5.862930 4.746650 3.557328 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690716 7.419076 6.433228 42 H 11.932222 12.932250 12.766461 11.558676 10.435730 43 H 11.063351 12.226197 12.334886 11.287931 10.022119 44 H 7.104904 8.264784 8.581047 7.804160 6.566974 45 H 5.426135 6.531035 6.836355 6.118683 4.925841 46 H 6.444850 7.430746 7.308455 6.149023 4.919349 47 H 6.777245 7.931298 8.083842 7.115974 5.805078 48 H 7.833632 8.935937 8.936110 7.822001 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657087 6.495053 7.264920 7.268805 33 H 3.144002 3.636073 4.050611 4.069367 3.624409 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762678 4.041121 4.999203 5.054947 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213570 37 H 8.343085 9.152523 10.522668 11.167962 10.523651 38 H 10.065108 10.645774 12.031843 12.861320 12.395014 39 H 8.165882 8.204643 9.489149 10.621788 10.600084 40 H 5.909475 6.141798 7.481226 8.488869 8.328954 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655209 4.737291 5.442467 5.225146 47 H 4.009436 4.729168 5.642461 5.963497 5.409579 48 H 2.667162 3.192812 3.930583 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969706 4.928092 0.000000 35 H 2.830111 7.123372 4.804314 3.491885 0.000000 36 H 7.853696 8.695363 8.562204 5.242910 5.204746 37 H 9.145786 8.313502 9.276266 5.649030 6.816194 38 H 11.047806 9.062149 10.901318 7.037899 8.943669 39 H 9.458342 7.363677 9.485193 5.033747 8.086504 40 H 7.138374 6.441001 7.567636 2.774486 5.629788 41 H 3.369232 5.303939 4.179178 3.168278 4.521699 42 H 3.390745 8.052887 4.836590 6.932971 6.062348 43 H 2.135914 8.060532 4.146369 6.558652 4.573264 44 H 2.800121 5.152982 2.699873 3.637907 2.572081 45 H 4.103607 4.586087 3.797627 2.551769 3.016621 46 H 4.248953 7.402228 6.237028 2.666750 3.062500 47 H 4.430938 8.585879 6.843246 3.901286 2.516596 48 H 3.068137 7.892713 5.739317 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315591 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816835 10.106203 7.359028 5.454685 42 H 11.094025 12.251209 13.933173 11.597920 9.507670 43 H 9.722771 11.168832 13.144498 11.562314 9.247866 44 H 6.042574 7.113363 9.072076 8.320285 6.123828 45 H 4.824905 5.522100 7.348621 6.693081 4.614354 46 H 5.813770 6.882160 8.457146 6.374372 4.037618 47 H 5.374000 6.966380 8.862345 7.533019 5.145531 48 H 6.704003 8.113989 9.926098 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819582 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715423256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2638 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000148 -0.000000803 -0.000000584 2 9 -0.000000013 0.000000026 -0.000000062 3 9 0.000000802 0.000001217 0.000000472 4 8 0.000000244 0.000000299 -0.000000024 5 7 -0.000000194 0.000000137 0.000000248 6 7 -0.000000627 0.000000397 0.000000963 7 7 -0.000000526 0.000000357 0.000000777 8 7 -0.000000016 -0.000000257 -0.000000430 9 7 -0.000000347 -0.000000377 -0.000000103 10 6 -0.000000630 0.000000397 0.000000981 11 6 -0.000000703 0.000000661 0.000001037 12 6 -0.000000224 -0.000000124 0.000000173 13 6 -0.000000049 0.000000188 0.000000010 14 6 0.000000195 -0.000000165 -0.000000347 15 6 0.000000600 0.000000025 -0.000000472 16 6 0.000000218 -0.000000448 -0.000000359 17 6 -0.000000287 -0.000000825 -0.000000619 18 6 -0.000000126 -0.000000557 -0.000000449 19 6 -0.000000286 -0.000000459 -0.000000139 20 6 -0.000000182 -0.000000542 -0.000000331 21 6 -0.000000418 -0.000000802 -0.000000409 22 6 -0.000000454 -0.000000770 -0.000000345 23 6 -0.000000245 -0.000000471 -0.000000171 24 6 0.000000010 -0.000000212 -0.000000144 25 6 -0.000000020 -0.000000201 -0.000000284 26 6 0.000000301 0.000000337 0.000000203 27 6 0.000000442 0.000000692 0.000000285 28 6 0.000000537 0.000000951 0.000000336 29 6 0.000000578 0.000000821 0.000000329 30 6 0.000000385 0.000000515 0.000000174 31 6 0.000000291 0.000000312 0.000000023 32 1 -0.000000680 0.000000531 0.000001146 33 1 -0.000000382 0.000000410 0.000000761 34 1 0.000000104 0.000000077 0.000000076 35 1 0.000000148 -0.000000266 -0.000000343 36 1 -0.000000335 -0.000001081 -0.000000753 37 1 -0.000000535 -0.000001050 -0.000000498 38 1 -0.000000619 -0.000000968 -0.000000384 39 1 0.000000116 0.000000029 -0.000000081 40 1 0.000000186 -0.000000036 -0.000000200 41 1 0.000000509 0.000000743 0.000000314 42 1 0.000000677 0.000001014 0.000000393 43 1 0.000000348 0.000000442 0.000000132 44 1 -0.000000308 -0.000000107 0.000000200 45 1 -0.000000391 -0.000000193 0.000000158 46 1 0.000000670 0.000000138 -0.000000454 47 1 0.000000671 -0.000000177 -0.000000754 48 1 0.000000713 0.000000176 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000044 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 30 DE= 2.55D-11 DEPred=-1.64D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00239 0.00308 0.00360 0.00759 Eigenvalues --- 0.00855 0.00962 0.01359 0.01534 0.01627 Eigenvalues --- 0.01792 0.01874 0.02019 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02166 0.02174 0.02179 Eigenvalues --- 0.02185 0.02203 0.02207 0.02211 0.02228 Eigenvalues --- 0.02234 0.02252 0.02259 0.02265 0.02377 Eigenvalues --- 0.02439 0.02474 0.02806 0.03133 0.04438 Eigenvalues --- 0.04682 0.04851 0.05194 0.05357 0.05553 Eigenvalues --- 0.05618 0.05915 0.06518 0.06591 0.07129 Eigenvalues --- 0.07327 0.08316 0.08696 0.09657 0.12752 Eigenvalues --- 0.14889 0.15437 0.15786 0.15890 0.15929 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16015 0.16072 0.16140 0.16668 0.18692 Eigenvalues --- 0.18998 0.19540 0.20782 0.21820 0.21966 Eigenvalues --- 0.22171 0.22767 0.22942 0.23424 0.23660 Eigenvalues --- 0.23985 0.24187 0.24729 0.24894 0.24991 Eigenvalues --- 0.25078 0.25118 0.25174 0.25826 0.26551 Eigenvalues --- 0.27685 0.28999 0.29700 0.30122 0.31444 Eigenvalues --- 0.32098 0.33381 0.33661 0.34444 0.34523 Eigenvalues --- 0.34594 0.34688 0.34800 0.34959 0.35328 Eigenvalues --- 0.35414 0.35453 0.35459 0.35488 0.35497 Eigenvalues --- 0.35682 0.35874 0.35947 0.36034 0.36215 Eigenvalues --- 0.38690 0.39478 0.41029 0.41696 0.42334 Eigenvalues --- 0.43107 0.44324 0.45379 0.45732 0.46519 Eigenvalues --- 0.46774 0.46895 0.47246 0.47325 0.47703 Eigenvalues --- 0.47968 0.48105 0.49666 0.50596 0.52223 Eigenvalues --- 0.53336 0.54098 0.55121 0.55919 0.59366 Eigenvalues --- 0.62850 0.66590 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.57808491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08562134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 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0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.695627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962510 7.976554 6.690077 2 9 0 -2.017276 10.804811 2.789888 3 9 0 2.371007 9.380262 -0.060162 4 8 0 1.086107 8.435268 4.457240 5 7 0 1.114047 11.201009 5.099611 6 7 0 2.097951 10.929541 5.983444 7 7 0 2.721449 12.601885 4.591103 8 7 0 -0.484290 7.381164 6.490652 9 7 0 3.759699 4.203468 11.983765 10 6 0 3.035332 11.794262 5.636919 11 6 0 1.504565 12.195382 4.278942 12 6 0 -0.112841 10.439035 5.104448 13 6 0 -0.055274 9.197291 4.171210 14 6 0 -1.348777 8.336837 4.372335 15 6 0 -1.355699 7.109378 3.451680 16 6 0 -1.468511 7.891455 5.803971 17 6 0 -2.181136 7.280765 8.049667 18 6 0 -0.860610 7.035204 7.770818 19 6 0 2.978838 4.687725 11.271181 20 6 0 0.126609 6.441840 8.683644 21 6 0 -0.106646 6.377012 10.065280 22 6 0 0.822404 5.801214 10.916232 23 6 0 2.016676 5.281582 10.396190 24 6 0 2.265184 5.349633 9.018683 25 6 0 1.326819 5.924800 8.175841 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176781 9.302214 1.959862 28 6 0 1.284507 9.731892 0.645652 29 6 0 0.311469 10.509835 0.036797 30 6 0 -0.808048 10.865458 0.782487 31 6 0 -0.913195 10.435053 2.095241 32 1 0 3.978307 11.847451 6.164138 33 1 0 0.877842 12.587119 3.489881 34 1 0 0.930476 8.013148 5.323458 35 1 0 -2.212020 8.965316 4.135455 36 1 0 -2.731229 7.072856 8.956076 37 1 0 -1.014826 6.796822 10.485655 38 1 0 0.635256 5.758210 11.983820 39 1 0 3.189875 4.949331 8.616836 40 1 0 1.514965 5.971780 7.109124 41 1 0 1.957074 8.698083 2.405424 42 1 0 0.430826 10.827301 -0.992946 43 1 0 -1.601440 11.471653 0.359180 44 1 0 -0.937895 11.093222 4.816801 45 1 0 -0.267779 10.114802 6.135102 46 1 0 -0.468149 6.498723 3.631728 47 1 0 -2.243994 6.499176 3.635062 48 1 0 -1.360453 7.415304 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245679 4.790710 0.000000 5 N 5.435532 3.911135 5.614118 2.839497 0.000000 6 N 5.901502 5.210513 6.244998 3.094272 1.350156 7 N 7.622779 5.378603 5.668856 4.478053 2.191980 8 N 2.556527 5.269446 7.420396 2.777058 4.368168 9 N 9.351332 12.707422 13.182710 9.039071 10.166447 10 C 7.187360 5.883319 6.222978 4.058812 2.081342 11 C 6.600518 4.068701 5.244372 3.787526 1.347138 12 C 4.086397 3.019578 5.827838 2.423105 1.444259 13 C 4.035705 2.888187 4.881067 1.401871 2.498825 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717667 3.812070 5.601632 2.954920 5.055370 16 C 1.739096 4.227704 7.165647 2.938621 4.256627 17 C 1.715562 6.333327 9.534108 4.991321 5.910108 18 C 2.544037 6.352754 8.790159 4.090194 5.328091 19 C 8.191613 11.589315 12.279604 8.003517 9.164528 20 C 3.984007 7.639904 9.493460 4.770418 6.039041 21 C 4.701754 8.728531 10.848173 6.091732 7.029858 22 C 6.076024 9.956768 11.648561 6.980427 7.942035 23 C 6.766864 10.229109 11.236549 6.788433 7.994255 24 C 6.296976 9.321820 9.933911 5.631885 7.136024 25 C 4.981518 8.000373 8.992346 4.493148 6.111206 26 C 5.262799 2.376571 3.625742 2.356061 3.029709 27 C 6.423864 3.626120 2.347927 2.645130 3.669794 28 C 7.592986 4.080524 1.342497 4.030981 4.693093 29 C 7.835980 3.617952 2.350964 4.944109 5.172421 30 C 6.920049 2.344263 3.608636 4.795566 4.737574 31 C 5.599681 1.355821 4.067471 3.684479 3.704408 32 H 7.964634 6.958425 6.885662 4.787621 3.123314 33 H 6.800504 3.471069 5.011614 4.268140 2.137364 34 H 4.126054 4.785562 5.738249 0.976084 3.200978 35 H 2.840242 2.287405 6.227320 3.355911 4.121970 36 H 2.450493 7.242866 10.613646 6.055390 6.833749 37 H 4.426246 8.734627 11.373314 6.590919 7.275880 38 H 6.774120 10.818156 12.696047 8.001207 8.788950 39 H 7.122382 9.764957 9.777218 5.820638 7.467490 40 H 4.923667 7.381783 7.984311 3.644885 5.616379 41 H 6.563623 4.514596 2.591491 2.244461 3.772794 42 H 8.869629 4.505945 2.593898 5.987966 6.142125 43 H 7.358565 2.554592 4.508891 5.765123 5.469809 44 H 4.161952 2.314437 6.137412 3.360147 2.074142 45 H 3.484490 3.837617 6.773776 2.732959 2.039983 46 H 4.214180 4.653051 5.476690 2.616752 5.173927 47 H 3.468721 4.393656 6.576744 3.938782 5.960585 48 H 4.611238 3.474208 4.883682 3.353696 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414124 0.000000 9 N 9.165442 11.236674 7.634363 0.000000 10 C 1.321554 1.358127 5.708943 9.921055 0.000000 11 C 2.204493 1.320416 5.658966 11.327870 2.085245 12 C 2.429162 3.602034 3.377885 10.060014 3.468596 13 C 3.304733 4.413362 2.976943 10.026381 4.294695 14 C 4.604098 5.899597 2.479499 10.055602 5.724804 15 C 5.738568 6.934627 3.173102 10.363788 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961913 17 C 5.991112 8.019434 2.306489 7.761470 7.307842 18 C 5.207077 7.343683 1.378452 6.864030 6.510033 19 C 8.227781 10.359711 6.488553 1.162767 9.069232 20 C 5.596135 7.837618 2.462669 5.394484 6.811140 21 C 6.499781 8.758641 3.732144 4.832546 7.670007 22 C 7.229050 9.479597 4.877443 3.510003 8.287631 23 C 7.167871 9.369236 5.090806 2.592461 8.130396 24 C 6.354212 8.509219 4.251784 3.512689 7.318654 25 C 5.518032 7.705764 2.870709 4.835513 6.619345 26 C 4.054990 4.392935 4.434673 11.366149 4.686274 27 C 4.436886 4.494136 5.194002 11.538948 4.815108 28 C 5.530649 5.086084 6.543592 12.854683 5.677280 29 C 6.223365 5.561149 7.216236 13.942403 6.358502 30 C 5.958094 5.475225 6.695392 13.809962 6.260971 31 C 4.942635 4.912751 5.369342 12.587752 5.475563 32 H 2.100226 2.150186 6.322113 9.609700 1.081661 33 H 3.233278 2.147509 6.161331 12.277491 3.145338 34 H 3.209973 4.980004 1.939925 8.177889 4.338836 35 H 5.084200 6.145841 3.322881 10.951374 6.147522 36 H 6.857954 8.908134 3.349941 7.715726 8.158536 37 H 6.858473 9.077679 4.072219 5.636126 8.055336 38 H 8.055225 10.287874 5.836288 3.489895 9.081710 39 H 6.624950 8.659534 4.892234 3.495315 7.467052 40 H 5.117267 7.194049 2.523072 5.650477 6.195176 41 H 4.219180 4.538848 4.937978 10.732923 4.603425 42 H 7.173546 6.291081 8.289604 14.944952 7.188433 43 H 6.753645 6.154183 7.454870 14.720711 7.032657 44 H 3.256410 3.964568 4.097183 10.995521 4.117108 45 H 2.506687 4.183898 2.765153 9.239660 3.738893 46 H 5.634500 6.952879 2.992058 9.638435 6.658672 47 H 6.632911 7.925446 3.468264 10.536387 7.740584 48 H 6.093637 6.953548 4.180968 11.328257 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546128 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969400 2.523560 1.504088 2.481460 17 C 7.208066 4.788196 4.820249 3.915466 4.674634 18 C 6.664435 4.388024 4.275555 3.671817 4.348053 19 C 10.364835 8.981349 8.941566 8.924031 9.262678 20 C 7.375867 5.370805 5.290336 4.935095 5.478713 21 C 8.362484 6.411702 6.534270 6.147636 6.770244 22 C 9.241448 7.494057 7.602564 7.346155 7.885110 23 C 9.245735 7.690039 7.640428 7.546369 7.933472 24 C 8.361099 6.846769 6.609614 6.600958 6.870154 25 C 7.384958 5.646626 5.353171 5.238643 5.560289 26 C 3.315800 2.517402 1.524939 2.537701 2.999463 27 C 3.722364 3.583840 2.533580 3.623593 3.667084 28 C 4.395225 4.725833 3.809248 4.771639 4.660693 29 C 4.718086 5.085877 4.353233 5.125937 5.099410 30 C 4.397962 4.398238 3.851349 4.424175 4.640328 31 C 3.703089 3.113826 2.564708 3.126884 3.618819 32 H 3.129604 4.454669 5.221579 6.626674 7.632718 33 H 1.081136 2.864009 3.581319 4.878674 5.915726 34 H 4.348755 2.649792 1.923947 2.490864 3.089814 35 H 4.926146 2.741778 2.169480 1.093748 2.155305 36 H 8.127596 5.746491 5.879533 4.951717 5.673782 37 H 8.603201 6.560235 6.823138 6.313149 7.049162 38 H 10.077601 8.354372 8.563936 8.277706 8.864930 39 H 8.611786 7.306275 6.952679 7.077453 7.211579 40 H 6.836905 5.159927 4.636908 4.613516 4.786621 41 H 3.993236 3.821020 2.723371 3.863663 3.820091 42 H 5.551338 6.133885 5.437070 6.177026 6.063771 43 H 5.053274 5.079351 4.700524 5.098660 5.352886 44 H 2.733067 1.091520 2.188690 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782764 2.168563 1.092273 47 H 6.849309 4.714170 3.515363 2.173012 1.093181 48 H 5.880297 4.242539 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208122 4.271597 1.429695 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865428 6.248516 5.761995 10.309391 6.772737 27 C 4.874934 7.242071 6.561822 10.547112 7.381995 28 C 6.129810 8.534527 7.914648 11.883444 8.762106 29 C 6.579098 8.991444 8.559317 12.931481 9.557757 30 C 5.873346 8.218716 7.969340 12.748238 9.103310 31 C 4.531329 6.856559 6.616186 11.505545 7.773931 32 H 6.741473 7.896112 7.011010 8.851130 7.099586 33 H 5.736692 7.635862 7.223046 11.285532 8.081088 34 H 2.449661 4.201277 3.186523 7.115450 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607073 2.939326 37 H 4.829308 2.743814 2.729643 4.584178 2.162436 38 H 6.867832 5.072258 4.649486 2.673232 3.408407 39 H 6.186184 5.882604 4.633901 2.675541 3.408173 40 H 3.780173 4.032273 2.685529 4.595044 2.151186 41 H 4.892382 7.140802 6.284263 9.784100 6.917896 42 H 7.643608 10.058286 9.635941 13.949751 10.628321 43 H 6.517763 8.777425 8.669677 13.640835 9.878354 44 H 3.392251 5.150913 5.019931 9.901020 6.141743 45 H 2.548465 3.918961 3.537081 8.146962 4.487902 46 H 2.767502 4.802509 4.192123 8.574536 5.087123 47 H 2.691464 4.483700 4.393808 9.427069 5.577744 48 H 3.436175 5.707915 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043745 9.087574 9.047078 7.939975 6.727483 27 C 8.712164 9.622845 9.383099 8.162994 7.075862 28 C 10.095540 11.006752 10.743107 9.501241 8.437979 29 C 10.854747 11.865676 11.728572 10.541298 9.396675 30 C 10.334813 11.445424 11.470921 10.378054 9.144912 31 C 8.979964 10.114082 10.200400 9.159565 7.895171 32 H 7.863298 8.312588 8.054124 7.301018 6.793757 33 H 9.097830 10.059934 10.117555 9.212685 8.157591 34 H 5.122249 6.015268 5.862926 4.746625 3.557298 35 H 6.804024 8.074540 8.405270 7.547478 6.171938 36 H 2.933081 4.252951 5.274958 5.285599 4.288886 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265573 9.061632 8.690706 7.419046 6.433197 42 H 11.932238 12.932262 12.766454 11.558651 10.435706 43 H 11.063371 12.226212 12.334883 11.287910 10.022099 44 H 7.104939 8.264809 8.581039 7.804123 6.566937 45 H 5.426172 6.531060 6.836346 6.118642 4.925796 46 H 6.444850 7.430750 7.308470 6.149049 4.919375 47 H 6.777233 7.931291 8.083854 7.116004 5.805108 48 H 7.833633 8.935940 8.936122 7.822019 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657095 6.495063 7.264931 7.268815 33 H 3.143994 3.636059 4.050597 4.069358 3.624407 34 H 3.196935 3.610559 4.996128 5.879235 5.637247 35 H 2.762680 4.041123 4.999207 5.054951 4.101715 36 H 7.302310 8.318028 9.605195 10.031170 9.213578 37 H 8.343121 9.152556 10.522701 11.167997 10.523688 38 H 10.065132 10.645795 12.031864 12.861343 12.395038 39 H 8.165841 8.204598 9.489104 10.621746 10.600045 40 H 5.909428 6.141748 7.481179 8.488826 8.328914 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323526 3.655201 4.737282 5.442459 5.225139 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517483 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928081 0.000000 35 H 2.830114 7.123370 4.804318 3.491883 0.000000 36 H 7.853705 8.695375 8.562230 5.242913 5.204745 37 H 9.145824 8.313588 9.276345 5.649064 6.816207 38 H 11.047831 9.062205 10.901369 7.037920 8.943676 39 H 9.458304 7.363519 9.485091 5.033706 8.086493 40 H 7.138333 6.440852 7.567533 2.774422 5.629776 41 H 3.369231 5.303945 4.179161 3.168275 4.521699 42 H 3.390745 8.052898 4.836581 6.932969 6.062353 43 H 2.135914 8.060542 4.146372 6.558652 4.573269 44 H 2.800122 5.152982 2.699879 3.637906 2.572083 45 H 4.103608 4.586084 3.797630 2.551769 3.016616 46 H 4.248947 7.402227 6.237017 2.666756 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516597 48 H 3.068131 7.892717 5.739310 3.759897 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315565 0.000000 38 H 4.714737 2.458859 0.000000 39 H 6.299516 4.958348 4.303132 0.000000 40 H 4.759596 4.299011 4.958040 2.474655 0.000000 41 H 8.217821 8.816865 10.106222 7.358979 5.454630 42 H 11.094030 12.251243 13.933195 11.597878 9.507628 43 H 9.722781 11.168870 13.144524 11.562278 9.247829 44 H 6.042598 7.113430 9.072118 8.320225 6.123760 45 H 4.824927 5.522172 7.348665 6.693016 4.614274 46 H 5.813763 6.882153 8.457145 6.374406 4.037660 47 H 5.373983 6.966353 8.862329 7.533062 5.145583 48 H 6.703994 8.113985 9.926098 8.087179 5.701103 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974719 4.522598 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496100 6.397840 6.060030 4.768069 4.402619 47 H 4.898589 6.877920 5.989141 4.920128 4.819582 48 H 3.556896 5.136201 4.548391 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301467 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717428845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000021 -0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3605 3439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000000729 -0.000000709 2 9 0.000000173 -0.000000092 -0.000000061 3 9 0.000000934 0.000001175 0.000000369 4 8 0.000000388 0.000000163 0.000000116 5 7 -0.000000908 0.000000756 0.000000731 6 7 -0.000000140 -0.000000078 0.000000405 7 7 -0.000000650 0.000000982 0.000001370 8 7 -0.000000209 -0.000000269 -0.000000300 9 7 -0.000000335 -0.000000420 -0.000000099 10 6 -0.000000622 0.000000422 0.000000969 11 6 -0.000000249 -0.000000395 0.000000482 12 6 -0.000000337 -0.000000347 0.000000170 13 6 -0.000000000 0.000000690 0.000000016 14 6 0.000000210 -0.000000135 -0.000000331 15 6 0.000000653 -0.000000048 -0.000000509 16 6 0.000000314 -0.000000355 -0.000000426 17 6 -0.000000102 -0.000000789 -0.000000778 18 6 -0.000000055 -0.000000707 -0.000000229 19 6 -0.000000266 -0.000000426 -0.000000113 20 6 -0.000000165 -0.000000529 -0.000000306 21 6 -0.000000394 -0.000000749 -0.000000636 22 6 -0.000000172 -0.000000857 -0.000000379 23 6 -0.000000427 -0.000000391 -0.000000215 24 6 -0.000000147 -0.000000190 -0.000000176 25 6 0.000000024 -0.000000310 -0.000000125 26 6 0.000000291 0.000000288 0.000000109 27 6 0.000000510 0.000000683 0.000000231 28 6 0.000000391 0.000000962 0.000000621 29 6 0.000000640 0.000000824 0.000000167 30 6 0.000000374 0.000000515 0.000000154 31 6 0.000000064 0.000000428 0.000000274 32 1 -0.000000721 0.000000578 0.000001129 33 1 -0.000000405 0.000000431 0.000000698 34 1 0.000000084 0.000000094 0.000000160 35 1 0.000000099 -0.000000224 -0.000000386 36 1 -0.000000261 -0.000001133 -0.000000709 37 1 -0.000000560 -0.000000972 -0.000000494 38 1 -0.000000586 -0.000000950 -0.000000386 39 1 0.000000066 0.000000011 -0.000000018 40 1 0.000000125 -0.000000040 -0.000000194 41 1 0.000000478 0.000000806 0.000000254 42 1 0.000000679 0.000001020 0.000000368 43 1 0.000000313 0.000000452 0.000000147 44 1 -0.000000380 -0.000000110 0.000000095 45 1 -0.000000419 -0.000000177 0.000000196 46 1 0.000000647 0.000000155 -0.000000472 47 1 0.000000631 -0.000000188 -0.000000743 48 1 0.000000728 0.000000177 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000081 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 31 DE= 2.77D-11 DEPred=-1.70D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00261 0.00312 0.00361 0.00752 Eigenvalues --- 0.00831 0.00960 0.01370 0.01534 0.01621 Eigenvalues --- 0.01792 0.01873 0.02018 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02166 0.02175 0.02179 Eigenvalues --- 0.02186 0.02203 0.02206 0.02211 0.02228 Eigenvalues --- 0.02234 0.02252 0.02258 0.02266 0.02378 Eigenvalues --- 0.02412 0.02480 0.02896 0.03144 0.04418 Eigenvalues --- 0.04659 0.04870 0.05193 0.05317 0.05554 Eigenvalues --- 0.05614 0.05894 0.06518 0.06558 0.07111 Eigenvalues --- 0.07274 0.08315 0.08720 0.09627 0.12745 Eigenvalues --- 0.14899 0.15390 0.15817 0.15856 0.15927 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16012 0.16072 0.16136 0.16690 0.18673 Eigenvalues --- 0.19074 0.19367 0.20851 0.21803 0.21920 Eigenvalues --- 0.22167 0.22807 0.22948 0.23413 0.23670 Eigenvalues --- 0.23960 0.23995 0.24690 0.24878 0.24992 Eigenvalues --- 0.25076 0.25111 0.25154 0.25823 0.26536 Eigenvalues --- 0.27739 0.29033 0.29653 0.30091 0.31389 Eigenvalues --- 0.31963 0.33385 0.33693 0.34443 0.34523 Eigenvalues --- 0.34593 0.34684 0.34801 0.34940 0.35328 Eigenvalues --- 0.35415 0.35453 0.35459 0.35485 0.35497 Eigenvalues --- 0.35681 0.35867 0.35949 0.36033 0.36235 Eigenvalues --- 0.38670 0.39485 0.41011 0.41703 0.42316 Eigenvalues --- 0.43067 0.44318 0.45352 0.45508 0.46496 Eigenvalues --- 0.46737 0.46885 0.47226 0.47351 0.47723 Eigenvalues --- 0.47958 0.48120 0.49603 0.50544 0.52218 Eigenvalues --- 0.53225 0.53997 0.54828 0.55949 0.59244 Eigenvalues --- 0.62660 0.66412 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.21708185D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37737786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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-0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.134631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976570 6.690078 2 9 0 -2.017279 10.804797 2.789886 3 9 0 2.371022 9.380286 -0.060155 4 8 0 1.086117 8.435276 4.457244 5 7 0 1.114030 11.201022 5.099611 6 7 0 2.097945 10.929557 5.983432 7 7 0 2.721407 12.601929 4.591108 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759679 4.203426 11.983764 10 6 0 3.035309 11.794298 5.636912 11 6 0 1.504529 12.195407 4.278947 12 6 0 -0.112849 10.439032 5.104450 13 6 0 -0.055268 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372331 15 6 0 -1.355672 7.109365 3.451679 16 6 0 -1.468503 7.891450 5.803967 17 6 0 -2.181125 7.280782 8.049671 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978823 4.687693 11.271179 20 6 0 0.126612 6.441835 8.683644 21 6 0 -0.106612 6.377076 10.065288 22 6 0 0.822433 5.801269 10.916240 23 6 0 2.016666 5.281559 10.396190 24 6 0 2.265144 5.349543 9.018673 25 6 0 1.326785 5.924720 8.175831 26 6 0 0.059179 9.650890 2.719801 27 6 0 1.176792 9.302226 1.959866 28 6 0 1.284517 9.731906 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808048 10.865454 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978287 11.847497 6.164126 33 1 0 0.877796 12.587142 3.489894 34 1 0 0.930485 8.013151 5.323460 35 1 0 -2.212013 8.965297 4.135444 36 1 0 -2.731215 7.072880 8.956083 37 1 0 -1.014761 6.796949 10.485667 38 1 0 0.635310 5.758319 11.983835 39 1 0 3.189806 4.949181 8.616820 40 1 0 1.514906 5.971649 7.109108 41 1 0 1.957089 8.698101 2.405429 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601444 11.471643 0.359179 44 1 0 -0.937910 11.093210 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468121 6.498716 3.631736 47 1 0 -2.243965 6.499158 3.635056 48 1 0 -1.360420 7.415288 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435508 3.911127 5.614116 2.839501 0.000000 6 N 5.901488 5.210506 6.244979 3.094266 1.350156 7 N 7.622755 5.378590 5.668863 4.478067 2.191980 8 N 2.556528 5.269445 7.420400 2.777061 4.368180 9 N 9.351330 12.707428 13.182724 9.039080 10.166482 10 C 7.187343 5.883308 6.222966 4.058817 2.081342 11 C 6.600489 4.068688 5.244380 3.787538 1.347138 12 C 4.086372 3.019577 5.827839 2.423104 1.444259 13 C 4.035695 2.888186 4.881068 1.401871 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717682 3.812075 5.601635 2.954918 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256626 17 C 1.715563 6.333313 9.534109 4.991318 5.910091 18 C 2.544037 6.352747 8.790161 4.090194 5.328090 19 C 8.191611 11.589320 12.279617 8.003526 9.164560 20 C 3.984007 7.639901 9.493465 4.770420 6.039052 21 C 4.701756 8.728507 10.848158 6.091711 7.029820 22 C 6.076025 9.956751 11.648551 6.980412 7.942011 23 C 6.766862 10.229111 11.236560 6.788440 7.994281 24 C 6.296972 9.321841 9.933943 5.631916 7.136100 25 C 4.981515 8.000395 8.992376 4.493183 6.111281 26 C 5.262791 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920038 2.344263 3.608636 4.795567 4.737567 31 C 5.599669 1.355821 4.067471 3.684480 3.704401 32 H 7.964621 6.958414 6.885645 4.787624 3.123314 33 H 6.800471 3.471055 5.011637 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227317 3.355911 4.121970 36 H 2.450495 7.242852 10.613647 6.055386 6.833728 37 H 4.426248 8.734582 11.373281 6.590879 7.275796 38 H 6.774122 10.818127 12.696025 8.001181 8.788898 39 H 7.122378 9.764995 9.777269 5.820690 7.467605 40 H 4.923661 7.381824 7.984364 3.644955 5.616504 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869622 4.505945 2.593898 5.987968 6.142119 43 H 7.358552 2.554592 4.508891 5.765124 5.469801 44 H 4.161917 2.314436 6.137415 3.360147 2.074141 45 H 3.484466 3.837619 6.773775 2.732956 2.039984 46 H 4.214193 4.653057 5.476700 2.616751 5.173929 47 H 3.468746 4.393658 6.576746 3.938781 5.960585 48 H 4.611252 3.474217 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414142 0.000000 9 N 9.165488 11.236735 7.634362 0.000000 10 C 1.321554 1.358127 5.708964 9.921117 0.000000 11 C 2.204493 1.320416 5.658979 11.327915 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468596 13 C 3.304727 4.413366 2.976946 10.026390 4.294694 14 C 4.604098 5.899600 2.479498 10.055601 5.724806 15 C 5.738564 6.934633 3.173093 10.363772 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961918 17 C 5.991105 8.019419 2.306489 7.761467 7.307833 18 C 5.207084 7.343688 1.378451 6.864029 6.510042 19 C 8.227824 10.359766 6.488553 1.162767 9.069289 20 C 5.596154 7.837638 2.462670 5.394483 6.811164 21 C 6.499746 8.758603 3.732138 4.832547 7.669973 22 C 7.229029 9.479577 4.877439 3.510003 8.287613 23 C 7.167908 9.369282 5.090806 2.592461 8.130444 24 C 6.354306 8.509325 4.251788 3.512689 7.318766 25 C 5.518124 7.705863 2.870716 4.835512 6.619449 26 C 4.054978 4.392935 4.434675 11.366158 4.686266 27 C 4.436870 4.494142 5.194005 11.538959 4.815099 28 C 5.530632 5.086086 6.543595 12.854695 5.677268 29 C 6.223349 5.561145 7.216238 13.942415 6.358487 30 C 5.958081 5.475215 6.695392 13.809972 6.260957 31 C 4.942623 4.912743 5.369343 12.587761 5.475552 32 H 2.100226 2.150186 6.322135 9.609775 1.081661 33 H 3.233278 2.147509 6.161341 12.277531 3.145338 34 H 3.209976 4.980022 1.939929 8.177896 4.338849 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857944 8.908113 3.349940 7.715719 8.158523 37 H 6.858389 9.077586 4.072207 5.636128 8.055246 38 H 8.055175 10.287819 5.836282 3.489896 9.081656 39 H 6.625088 8.659694 4.892242 3.495313 7.467218 40 H 5.117415 7.194205 2.523084 5.650477 6.195340 41 H 4.219164 4.538859 4.937983 10.732936 4.603420 42 H 7.173530 6.291076 8.289606 14.944964 7.188418 43 H 6.753633 6.154170 7.454869 14.720720 7.032642 44 H 3.256412 3.964565 4.097183 10.995535 4.117108 45 H 2.506691 4.183897 2.765158 9.239674 3.738895 46 H 5.634494 6.952891 2.992045 9.638413 6.658674 47 H 6.632910 7.925451 3.468255 10.536368 7.740586 48 H 6.093628 6.953550 4.180960 11.328240 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208046 4.788177 4.820242 3.915466 4.674643 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364875 8.981364 8.941574 8.924030 9.262663 20 C 7.375879 5.370806 5.290338 4.935094 5.478706 21 C 8.362445 6.411665 6.534248 6.147628 6.770245 22 C 9.241424 7.494031 7.602549 7.346149 7.885108 23 C 9.245768 7.690050 7.640434 7.546368 7.933459 24 C 8.361183 6.846816 6.609642 6.600962 6.870131 25 C 7.385039 5.646675 5.353202 5.238649 5.560267 26 C 3.315801 2.517402 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085877 4.353233 5.125937 5.099414 30 C 4.397955 4.398238 3.851349 4.424173 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632718 33 H 1.081136 2.864008 3.581325 4.878674 5.915732 34 H 4.348769 2.649794 1.923948 2.490863 3.089807 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746469 5.879526 4.951718 5.673792 37 H 8.603112 6.560161 6.823095 6.313134 7.049171 38 H 10.077547 8.354326 8.563909 8.277697 8.864932 39 H 8.611916 7.306349 6.952726 7.077462 7.211550 40 H 6.837037 5.160015 4.636966 4.613527 4.786585 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437070 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424660 23 C 6.328226 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309399 6.772739 27 C 4.874935 7.242069 6.561823 10.547122 7.381999 28 C 6.129810 8.534525 7.914648 11.883455 8.762109 29 C 6.579097 8.991439 8.559316 12.931491 9.557759 30 C 5.873343 8.218708 7.969336 12.748246 9.103310 31 C 4.531326 6.856550 6.616182 11.505552 7.773930 32 H 6.741479 7.896108 7.011024 8.851199 7.099616 33 H 5.736687 7.635837 7.223042 11.285567 8.081096 34 H 2.449662 4.201274 3.186523 7.115457 3.795534 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784112 6.917902 42 H 7.643607 10.058281 9.635940 13.949761 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392240 5.150885 5.019918 9.901031 6.141739 45 H 2.548462 3.918940 3.537073 8.146974 4.487901 46 H 2.767501 4.802516 4.192118 8.574515 5.087112 47 H 2.691467 4.483716 4.393809 9.427052 5.577738 48 H 3.436176 5.707922 5.404756 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043725 9.087560 9.047084 7.940003 6.727512 27 C 8.712146 9.622833 9.383107 8.163025 7.075893 28 C 10.095523 11.006740 10.743115 9.501271 8.438008 29 C 10.854728 11.865663 11.728579 10.541326 9.396703 30 C 10.334792 11.445408 11.470926 10.378079 9.144938 31 C 8.979942 10.114066 10.200405 9.159590 7.895197 32 H 7.863267 8.312573 8.054182 7.301144 6.793872 33 H 9.097790 10.059908 10.117583 9.212761 8.157663 34 H 5.122230 6.015254 5.862932 4.746654 3.557333 35 H 6.804017 8.074536 8.405271 7.547486 6.171947 36 H 2.933090 4.252954 5.274951 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061621 8.690717 7.419079 6.433231 42 H 11.932220 12.932249 12.766462 11.558679 10.435733 43 H 11.063349 12.226196 12.334887 11.287934 10.022122 44 H 7.104898 8.264780 8.581046 7.804164 6.566978 45 H 5.426130 6.531031 6.836355 6.118687 4.925846 46 H 6.444848 7.430744 7.308452 6.149018 4.919345 47 H 6.777246 7.931298 8.083839 7.115969 5.805073 48 H 7.833632 8.935936 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264913 7.268799 33 H 3.144003 3.636078 4.050616 4.069369 3.624407 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762678 4.041121 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213569 37 H 8.343080 9.152519 10.522664 11.167958 10.523647 38 H 10.065106 10.645771 12.031840 12.861318 12.395011 39 H 8.165887 8.204649 9.489154 10.621793 10.600089 40 H 5.909481 6.141804 7.481231 8.488874 8.328959 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918415 4.974909 4.042826 45 H 3.462138 4.492180 5.717541 6.138478 5.431931 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729168 5.642461 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127972 4.160725 0.000000 34 H 4.436906 4.969710 4.928096 0.000000 35 H 2.830111 7.123372 4.804312 3.491884 0.000000 36 H 7.853696 8.695367 8.562200 5.242910 5.204746 37 H 9.145782 8.313500 9.276257 5.649027 6.816192 38 H 11.047803 9.062152 10.901315 7.037897 8.943669 39 H 9.458347 7.363706 9.485210 5.033753 8.086505 40 H 7.138379 6.441027 7.567653 2.774494 5.629789 41 H 3.369232 5.303936 4.179184 3.168277 4.521698 42 H 3.390745 8.052879 4.836592 6.932971 6.062348 43 H 2.135914 8.060525 4.146365 6.558652 4.573264 44 H 2.800123 5.152982 2.699872 3.637907 2.572081 45 H 4.103609 4.586087 3.797627 2.551769 3.016624 46 H 4.248955 7.402229 6.237031 2.666748 3.062500 47 H 4.430938 8.585880 6.843246 3.901284 2.516596 48 H 3.068138 7.892711 5.739318 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315594 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759577 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816831 10.106200 7.359033 5.454692 42 H 11.094025 12.251204 13.933170 11.597925 9.507674 43 H 9.722771 11.168828 13.144496 11.562319 9.247871 44 H 6.042569 7.113352 9.072069 8.320292 6.123835 45 H 4.824903 5.522091 7.348615 6.693088 4.614362 46 H 5.813771 6.882160 8.457145 6.374366 4.037611 47 H 5.374002 6.966383 8.862346 7.533012 5.145523 48 H 6.704005 8.113989 9.926097 8.087152 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974722 4.522599 0.000000 45 H 4.568102 7.197554 6.081200 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768067 4.402616 47 H 4.898591 6.877921 5.989141 4.920124 4.819583 48 H 3.556892 5.136203 4.548399 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714249955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000023 0.000014 -0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2818 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000000811 -0.000000556 2 9 0.000000026 0.000000007 -0.000000035 3 9 0.000000812 0.000001210 0.000000461 4 8 0.000000331 0.000000290 -0.000000082 5 7 -0.000000354 0.000000007 0.000000417 6 7 -0.000000649 0.000000514 0.000000780 7 7 -0.000000291 0.000000378 0.000000979 8 7 -0.000000054 -0.000000213 -0.000000501 9 7 -0.000000376 -0.000000358 -0.000000128 10 6 -0.000000543 0.000000465 0.000000942 11 6 -0.000000747 0.000000499 0.000001034 12 6 -0.000000179 -0.000000083 0.000000117 13 6 -0.000000086 0.000000184 -0.000000012 14 6 0.000000196 -0.000000169 -0.000000386 15 6 0.000000585 0.000000034 -0.000000457 16 6 0.000000272 -0.000000467 -0.000000318 17 6 -0.000000319 -0.000000808 -0.000000662 18 6 -0.000000129 -0.000000580 -0.000000396 19 6 -0.000000270 -0.000000465 -0.000000127 20 6 -0.000000161 -0.000000545 -0.000000341 21 6 -0.000000422 -0.000000821 -0.000000408 22 6 -0.000000426 -0.000000784 -0.000000366 23 6 -0.000000240 -0.000000480 -0.000000149 24 6 0.000000014 -0.000000219 -0.000000093 25 6 -0.000000033 -0.000000169 -0.000000294 26 6 0.000000261 0.000000336 0.000000185 27 6 0.000000447 0.000000695 0.000000290 28 6 0.000000517 0.000000969 0.000000353 29 6 0.000000613 0.000000806 0.000000310 30 6 0.000000378 0.000000519 0.000000186 31 6 0.000000248 0.000000314 0.000000056 32 1 -0.000000713 0.000000539 0.000001123 33 1 -0.000000442 0.000000448 0.000000685 34 1 0.000000086 0.000000050 0.000000184 35 1 0.000000142 -0.000000236 -0.000000347 36 1 -0.000000338 -0.000001072 -0.000000765 37 1 -0.000000533 -0.000001061 -0.000000496 38 1 -0.000000617 -0.000000972 -0.000000391 39 1 0.000000116 0.000000037 -0.000000081 40 1 0.000000192 -0.000000038 -0.000000201 41 1 0.000000503 0.000000745 0.000000310 42 1 0.000000678 0.000001016 0.000000389 43 1 0.000000342 0.000000446 0.000000130 44 1 -0.000000359 -0.000000099 0.000000177 45 1 -0.000000396 -0.000000205 0.000000149 46 1 0.000000678 0.000000141 -0.000000455 47 1 0.000000671 -0.000000180 -0.000000758 48 1 0.000000715 0.000000186 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000048 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 32 DE= -1.59D-11 DEPred=-3.13D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00240 0.00308 0.00358 0.00756 Eigenvalues --- 0.00849 0.00963 0.01357 0.01544 0.01628 Eigenvalues --- 0.01792 0.01875 0.02016 0.02057 0.02068 Eigenvalues --- 0.02129 0.02138 0.02167 0.02174 0.02178 Eigenvalues --- 0.02186 0.02203 0.02207 0.02211 0.02228 Eigenvalues --- 0.02235 0.02252 0.02259 0.02266 0.02377 Eigenvalues --- 0.02439 0.02477 0.02923 0.03149 0.04424 Eigenvalues --- 0.04689 0.04849 0.05188 0.05371 0.05553 Eigenvalues --- 0.05617 0.05923 0.06523 0.06634 0.07159 Eigenvalues --- 0.07348 0.08316 0.08722 0.09645 0.12754 Eigenvalues --- 0.14906 0.15473 0.15796 0.15892 0.15929 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16078 0.16140 0.16687 0.18705 Eigenvalues --- 0.19014 0.19565 0.20814 0.21849 0.21952 Eigenvalues --- 0.22166 0.22785 0.22947 0.23426 0.23664 Eigenvalues --- 0.23986 0.24217 0.24729 0.24888 0.24986 Eigenvalues --- 0.25078 0.25122 0.25167 0.25827 0.26541 Eigenvalues --- 0.27715 0.29018 0.29723 0.30172 0.31484 Eigenvalues --- 0.32143 0.33358 0.33649 0.34444 0.34524 Eigenvalues --- 0.34593 0.34689 0.34802 0.34965 0.35328 Eigenvalues --- 0.35414 0.35453 0.35460 0.35490 0.35497 Eigenvalues --- 0.35681 0.35897 0.35957 0.36071 0.36220 Eigenvalues --- 0.38655 0.39516 0.41014 0.41698 0.42346 Eigenvalues --- 0.43125 0.44333 0.45380 0.45756 0.46519 Eigenvalues --- 0.46766 0.46894 0.47306 0.47317 0.47710 Eigenvalues --- 0.47972 0.48129 0.49659 0.50578 0.52230 Eigenvalues --- 0.53350 0.54112 0.55225 0.55949 0.59317 Eigenvalues --- 0.62965 0.66706 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.45779021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55220 0.44780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 -0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 -0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 -0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 -0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 -0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 -0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92877 -0.00000 -0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 -0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 0.00000 1.90184 A17 1.85508 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.760121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017277 10.804803 2.789888 3 9 0 2.371015 9.380276 -0.060159 4 8 0 1.086113 8.435272 4.457242 5 7 0 1.114038 11.201015 5.099612 6 7 0 2.097948 10.929546 5.983437 7 7 0 2.721427 12.601907 4.591107 8 7 0 -0.484287 7.381157 6.490650 9 7 0 3.759689 4.203448 11.983765 10 6 0 3.035321 11.794278 5.636915 11 6 0 1.504545 12.195394 4.278946 12 6 0 -0.112846 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348772 8.336830 4.372332 15 6 0 -1.355684 7.109370 3.451679 16 6 0 -1.468507 7.891452 5.803968 17 6 0 -2.181131 7.280774 8.049668 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978830 4.687709 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106628 6.377047 10.065284 22 6 0 0.822420 5.801244 10.916236 23 6 0 2.016671 5.281571 10.396190 24 6 0 2.265162 5.349585 9.018678 25 6 0 1.326800 5.924757 8.175835 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176787 9.302221 1.959864 28 6 0 1.284512 9.731901 0.645654 29 6 0 0.311472 10.509840 0.036799 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435050 2.095241 32 1 0 3.978297 11.847472 6.164131 33 1 0 0.877817 12.587132 3.489890 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965305 4.135449 36 1 0 -2.731221 7.072868 8.956080 37 1 0 -1.014791 6.796891 10.485661 38 1 0 0.635286 5.758270 11.983829 39 1 0 3.189838 4.949251 8.616828 40 1 0 1.514933 5.971709 7.109116 41 1 0 1.957082 8.698093 2.405426 42 1 0 0.430828 10.827307 -0.992944 43 1 0 -1.601443 11.471649 0.359181 44 1 0 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6.333318 9.534109 4.991319 5.910098 18 C 2.544038 6.352749 8.790161 4.090194 5.328089 19 C 8.191612 11.589316 12.279612 8.003522 9.164544 20 C 3.984007 7.639901 9.493464 4.770419 6.039045 21 C 4.701755 8.728517 10.848165 6.091720 7.029836 22 C 6.076025 9.956757 11.648556 6.980418 7.942020 23 C 6.766863 10.229109 11.236556 6.788437 7.994267 24 C 6.296974 9.321830 9.933929 5.631901 7.136063 25 C 4.981517 8.000383 8.992363 4.493167 6.111245 26 C 5.262795 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645132 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920043 2.344263 3.608636 4.795567 4.737570 31 C 5.599674 1.355821 4.067471 3.684480 3.704404 32 H 7.964627 6.958419 6.885651 4.787620 3.123314 33 H 6.800486 3.471062 5.011627 4.268150 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242857 10.613647 6.055388 6.833736 37 H 4.426248 8.734602 11.373297 6.590897 7.275833 38 H 6.774121 10.818139 12.696035 8.001193 8.788920 39 H 7.122380 9.764977 9.777247 5.820666 7.467550 40 H 4.923664 7.381804 7.984341 3.644922 5.616446 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869625 4.505945 2.593898 5.987968 6.142122 43 H 7.358557 2.554592 4.508891 5.765124 5.469805 44 H 4.161934 2.314434 6.137412 3.360147 2.074141 45 H 3.484476 3.837616 6.773775 2.732958 2.039984 46 H 4.214187 4.653054 5.476696 2.616751 5.173928 47 H 3.468734 4.393657 6.576746 3.938782 5.960585 48 H 4.611245 3.474213 4.883681 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417722 6.414133 0.000000 9 N 9.165464 11.236704 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921085 0.000000 11 C 2.204493 1.320416 5.658972 11.327891 2.085245 12 C 2.429163 3.602034 3.377887 10.060022 3.468596 13 C 3.304728 4.413364 2.976944 10.026386 4.294693 14 C 4.604097 5.899598 2.479498 10.055602 5.724804 15 C 5.738564 6.934630 3.173097 10.363780 6.782665 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991107 8.019425 2.306489 7.761469 7.307836 18 C 5.207079 7.343685 1.378452 6.864030 6.510036 19 C 8.227801 10.359738 6.488553 1.162767 9.069259 20 C 5.596144 7.837627 2.462670 5.394483 6.811151 21 C 6.499760 8.758618 3.732141 4.832547 7.669986 22 C 7.229036 9.479584 4.877441 3.510003 8.287619 23 C 7.167888 9.369258 5.090806 2.592461 8.130419 24 C 6.354260 8.509274 4.251786 3.512689 7.318711 25 C 5.518079 7.705816 2.870713 4.835513 6.619399 26 C 4.054982 4.392935 4.434674 11.366153 4.686268 27 C 4.436876 4.494139 5.194004 11.538954 4.815101 28 C 5.530638 5.086085 6.543594 12.854690 5.677272 29 C 6.223356 5.561147 7.216237 13.942410 6.358493 30 C 5.958086 5.475220 6.695392 13.809967 6.260963 31 C 4.942627 4.912747 5.369342 12.587756 5.475556 32 H 2.100226 2.150186 6.322123 9.609737 1.081661 33 H 3.233278 2.147509 6.161336 12.277510 3.145338 34 H 3.209972 4.980012 1.939927 8.177892 4.338841 35 H 5.084201 6.145841 3.322882 10.951375 6.147522 36 H 6.857948 8.908121 3.349940 7.715722 8.158528 37 H 6.858426 9.077627 4.072213 5.636127 8.055286 38 H 8.055196 10.287842 5.836285 3.489895 9.081678 39 H 6.625021 8.659618 4.892239 3.495314 7.467139 40 H 5.117344 7.194131 2.523079 5.650477 6.195262 41 H 4.219169 4.538853 4.937981 10.732931 4.603420 42 H 7.173537 6.291079 8.289605 14.944959 7.188424 43 H 6.753638 6.154177 7.454869 14.720715 7.032648 44 H 3.256412 3.964566 4.097183 10.995528 4.117109 45 H 2.506691 4.183898 2.765155 9.239667 3.738895 46 H 5.634495 6.952885 2.992051 9.638424 6.658672 47 H 6.632909 7.925448 3.468260 10.536378 7.740584 48 H 6.093631 6.953549 4.180963 11.328248 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523559 1.504088 2.481460 17 C 7.208054 4.788185 4.820245 3.915466 4.674639 18 C 6.664433 4.388019 4.275554 3.671816 4.348052 19 C 10.364854 8.981356 8.941570 8.924031 9.262670 20 C 7.375872 5.370805 5.290337 4.935094 5.478709 21 C 8.362461 6.411681 6.534258 6.147632 6.770245 22 C 9.241433 7.494043 7.602556 7.346152 7.885109 23 C 9.245751 7.690044 7.640431 7.546369 7.933465 24 C 8.361142 6.846794 6.609629 6.600961 6.870142 25 C 7.385000 5.646652 5.353188 5.238647 5.560278 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640330 31 C 3.703085 3.113824 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878675 5.915730 34 H 4.348762 2.649793 1.923948 2.490864 3.089811 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127581 5.746478 5.879529 4.951717 5.673787 37 H 8.603151 6.560194 6.823115 6.313141 7.049167 38 H 10.077569 8.354346 8.563921 8.277701 8.864932 39 H 8.611854 7.306314 6.952704 7.077458 7.211564 40 H 6.836975 5.159974 4.636939 4.613522 4.786602 41 H 3.993242 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053269 5.079349 4.700523 5.098658 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030345 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883450 8.762108 29 C 6.579097 8.991441 8.559317 12.931486 9.557758 30 C 5.873344 8.218711 7.969337 12.748242 9.103310 31 C 4.531327 6.856553 6.616183 11.505548 7.773930 32 H 6.741475 7.896109 7.011016 8.851163 7.099600 33 H 5.736689 7.635848 7.223043 11.285549 8.081091 34 H 2.449661 4.201275 3.186523 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607069 2.939324 37 H 4.829303 2.743821 2.729642 4.584179 2.162435 38 H 6.867829 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882599 4.633901 2.675541 3.408173 40 H 3.780176 4.032267 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517760 8.777418 8.669674 13.640839 9.878353 44 H 3.392245 5.150898 5.019924 9.901026 6.141741 45 H 2.548462 3.918949 3.537076 8.146968 4.487901 46 H 2.767501 4.802513 4.192121 8.574525 5.087118 47 H 2.691466 4.483709 4.393809 9.427061 5.577741 48 H 3.436175 5.707919 5.404758 10.243026 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043734 9.087566 9.047081 7.939990 6.727499 27 C 8.712155 9.622838 9.383104 8.163011 7.075879 28 C 10.095531 11.006746 10.743112 9.501258 8.437995 29 C 10.854736 11.865669 11.728576 10.541313 9.396690 30 C 10.334801 11.445415 11.470923 10.378067 9.144926 31 C 8.979951 10.114073 10.200402 9.159578 7.895185 32 H 7.863279 8.312577 8.054152 7.301082 6.793816 33 H 9.097807 10.059918 10.117568 9.212725 8.157629 34 H 5.122238 6.015260 5.862928 4.746640 3.557316 35 H 6.804020 8.074538 8.405271 7.547482 6.171943 36 H 2.933086 4.252953 5.274954 5.285591 4.288879 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265566 9.061627 8.690713 7.419065 6.433216 42 H 11.932229 12.932255 12.766458 11.558667 10.435721 43 H 11.063358 12.226202 12.334885 11.287922 10.022111 44 H 7.104916 8.264793 8.581043 7.804145 6.566959 45 H 5.426149 6.531044 6.836350 6.118666 4.925823 46 H 6.444849 7.430747 7.308461 6.149033 4.919359 47 H 6.777241 7.931296 8.083847 7.115986 5.805090 48 H 7.833632 8.935938 8.936114 7.822007 6.540068 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495052 7.264920 7.268806 33 H 3.144000 3.636070 4.050608 4.069365 3.624408 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343099 9.152536 10.522681 11.167976 10.523665 38 H 10.065118 10.645782 12.031851 12.861329 12.395023 39 H 8.165866 8.204626 9.489132 10.621772 10.600069 40 H 5.909456 6.141779 7.481208 8.488852 8.328939 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655206 4.737288 5.442465 5.225144 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238959 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969702 4.928089 0.000000 35 H 2.830112 7.123371 4.804315 3.491884 0.000000 36 H 7.853699 8.695370 8.562213 5.242911 5.204745 37 H 9.145800 8.313539 9.276296 5.649043 6.816199 38 H 11.047815 9.062173 10.901338 7.037907 8.943672 39 H 9.458327 7.363616 9.485155 5.033731 8.086500 40 H 7.138358 6.440943 7.567597 2.774461 5.629783 41 H 3.369232 5.303938 4.179174 3.168277 4.521699 42 H 3.390745 8.052887 4.836588 6.932971 6.062350 43 H 2.135914 8.060533 4.146369 6.558652 4.573266 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248952 7.402226 6.237025 2.666752 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315581 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299507 4.958348 4.303132 0.000000 40 H 4.759585 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816847 10.106211 7.359009 5.454664 42 H 11.094027 12.251222 13.933182 11.597904 9.507653 43 H 9.722774 11.168846 13.144508 11.562300 9.247851 44 H 6.042583 7.113388 9.072091 8.320261 6.123800 45 H 4.824913 5.522128 7.348637 6.693055 4.614322 46 H 5.813767 6.882157 8.457146 6.374385 4.037634 47 H 5.373994 6.966370 8.862339 7.533036 5.145552 48 H 6.704000 8.113987 9.926098 8.087165 5.701087 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397846 6.060035 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556894 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717023174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3521 3443. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000103 -0.000000775 -0.000000668 2 9 0.000000066 -0.000000011 -0.000000071 3 9 0.000000793 0.000001222 0.000000471 4 8 0.000000184 0.000000292 0.000000075 5 7 -0.000000349 0.000000219 0.000000404 6 7 -0.000000501 0.000000238 0.000000822 7 7 -0.000000662 0.000000499 0.000000927 8 7 0.000000044 -0.000000333 -0.000000248 9 7 -0.000000300 -0.000000422 -0.000000061 10 6 -0.000000621 0.000000424 0.000000984 11 6 -0.000000489 0.000000530 0.000000816 12 6 -0.000000314 -0.000000078 0.000000203 13 6 0.000000105 0.000000149 0.000000048 14 6 0.000000220 -0.000000138 -0.000000312 15 6 0.000000588 -0.000000007 -0.000000513 16 6 -0.000000017 -0.000000348 -0.000000454 17 6 -0.000000148 -0.000000851 -0.000000644 18 6 -0.000000112 -0.000000606 -0.000000360 19 6 -0.000000304 -0.000000432 -0.000000144 20 6 -0.000000178 -0.000000521 -0.000000426 21 6 -0.000000401 -0.000000784 -0.000000452 22 6 -0.000000447 -0.000000749 -0.000000312 23 6 -0.000000266 -0.000000456 -0.000000259 24 6 -0.000000060 -0.000000200 -0.000000218 25 6 -0.000000007 -0.000000248 -0.000000185 26 6 0.000000297 0.000000361 0.000000123 27 6 0.000000451 0.000000695 0.000000272 28 6 0.000000597 0.000000908 0.000000375 29 6 0.000000569 0.000000840 0.000000293 30 6 0.000000365 0.000000526 0.000000171 31 6 0.000000186 0.000000317 0.000000115 32 1 -0.000000700 0.000000538 0.000001144 33 1 -0.000000369 0.000000386 0.000000766 34 1 0.000000110 0.000000126 0.000000029 35 1 0.000000151 -0.000000252 -0.000000357 36 1 -0.000000340 -0.000001090 -0.000000739 37 1 -0.000000544 -0.000001013 -0.000000485 38 1 -0.000000608 -0.000000952 -0.000000368 39 1 0.000000095 0.000000011 -0.000000064 40 1 0.000000174 -0.000000057 -0.000000190 41 1 0.000000484 0.000000768 0.000000301 42 1 0.000000683 0.000001021 0.000000371 43 1 0.000000338 0.000000446 0.000000128 44 1 -0.000000327 -0.000000128 0.000000192 45 1 -0.000000395 -0.000000205 0.000000157 46 1 0.000000675 0.000000141 -0.000000450 47 1 0.000000672 -0.000000176 -0.000000751 48 1 0.000000716 0.000000173 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 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 33 DE= -3.50D-11 DEPred=-1.76D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00242 0.00254 0.00312 0.00360 0.00743 Eigenvalues --- 0.00820 0.00959 0.01382 0.01527 0.01619 Eigenvalues --- 0.01792 0.01874 0.02012 0.02057 0.02067 Eigenvalues --- 0.02129 0.02138 0.02165 0.02175 0.02181 Eigenvalues --- 0.02185 0.02203 0.02207 0.02212 0.02228 Eigenvalues --- 0.02235 0.02252 0.02259 0.02266 0.02377 Eigenvalues --- 0.02427 0.02479 0.02895 0.03157 0.04434 Eigenvalues --- 0.04673 0.04869 0.05184 0.05311 0.05552 Eigenvalues --- 0.05613 0.05886 0.06521 0.06589 0.07128 Eigenvalues --- 0.07278 0.08313 0.08739 0.09646 0.12734 Eigenvalues --- 0.14836 0.15362 0.15815 0.15871 0.15928 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16011 0.16078 0.16135 0.16701 0.18646 Eigenvalues --- 0.19075 0.19328 0.20891 0.21878 0.21966 Eigenvalues --- 0.22153 0.22811 0.22962 0.23396 0.23649 Eigenvalues --- 0.23967 0.24013 0.24681 0.24881 0.24989 Eigenvalues --- 0.25079 0.25104 0.25160 0.25824 0.26556 Eigenvalues --- 0.27701 0.29043 0.29643 0.30134 0.31367 Eigenvalues --- 0.32085 0.33379 0.33764 0.34443 0.34524 Eigenvalues --- 0.34593 0.34688 0.34803 0.34957 0.35328 Eigenvalues --- 0.35415 0.35453 0.35460 0.35486 0.35497 Eigenvalues --- 0.35679 0.35867 0.35960 0.36063 0.36248 Eigenvalues --- 0.38636 0.39494 0.41030 0.41713 0.42314 Eigenvalues --- 0.43099 0.44326 0.45368 0.45555 0.46488 Eigenvalues --- 0.46718 0.46892 0.47198 0.47348 0.47731 Eigenvalues --- 0.47966 0.48129 0.49579 0.50468 0.52244 Eigenvalues --- 0.53229 0.53968 0.54791 0.55946 0.59254 Eigenvalues --- 0.62725 0.66511 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.12914146D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42169366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 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-0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.916151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976571 6.690078 2 9 0 -2.017279 10.804797 2.789885 3 9 0 2.371022 9.380285 -0.060155 4 8 0 1.086117 8.435275 4.457244 5 7 0 1.114030 11.201021 5.099612 6 7 0 2.097943 10.929557 5.983435 7 7 0 2.721410 12.601925 4.591108 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759681 4.203429 11.983763 10 6 0 3.035310 11.794295 5.636913 11 6 0 1.504529 12.195406 4.278948 12 6 0 -0.112849 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372331 15 6 0 -1.355674 7.109365 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181125 7.280783 8.049671 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978824 4.687694 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106613 6.377073 10.065287 22 6 0 0.822432 5.801266 10.916239 23 6 0 2.016667 5.281561 10.396189 24 6 0 2.265146 5.349547 9.018673 25 6 0 1.326787 5.924724 8.175831 26 6 0 0.059179 9.650889 2.719801 27 6 0 1.176792 9.302225 1.959866 28 6 0 1.284517 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036799 30 6 0 -0.808047 10.865454 0.782487 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978288 11.847492 6.164127 33 1 0 0.877797 12.587143 3.489896 34 1 0 0.930484 8.013151 5.323460 35 1 0 -2.212013 8.965298 4.135444 36 1 0 -2.731215 7.072882 8.956084 37 1 0 -1.014764 6.796943 10.485666 38 1 0 0.635308 5.758313 11.983834 39 1 0 3.189810 4.949188 8.616820 40 1 0 1.514908 5.971655 7.109108 41 1 0 1.957089 8.698100 2.405429 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601443 11.471643 0.359179 44 1 0 -0.937910 11.093210 4.816802 45 1 0 -0.267784 10.114797 6.135103 46 1 0 -0.468122 6.498715 3.631736 47 1 0 -2.243967 6.499158 3.635056 48 1 0 -1.360422 7.415288 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435508 3.911128 5.614116 2.839501 0.000000 6 N 5.901486 5.210506 6.244981 3.094268 1.350156 7 N 7.622754 5.378591 5.668860 4.478065 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368180 9 N 9.351331 12.707428 13.182722 9.039080 10.166480 10 C 7.187342 5.883309 6.222966 4.058816 2.081342 11 C 6.600489 4.068690 5.244381 3.787538 1.347138 12 C 4.086372 3.019577 5.827838 2.423105 1.444259 13 C 4.035695 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717682 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715563 6.333314 9.534108 4.991318 5.910090 18 C 2.544037 6.352748 8.790161 4.090193 5.328090 19 C 8.191611 11.589320 12.279615 8.003525 9.164558 20 C 3.984007 7.639901 9.493465 4.770420 6.039050 21 C 4.701756 8.728509 10.848158 6.091712 7.029821 22 C 6.076025 9.956752 11.648551 6.980412 7.942011 23 C 6.766862 10.229111 11.236558 6.788439 7.994279 24 C 6.296973 9.321840 9.933940 5.631915 7.136095 25 C 4.981515 8.000393 8.992374 4.493181 6.111276 26 C 5.262791 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920039 2.344263 3.608636 4.795567 4.737568 31 C 5.599669 1.355821 4.067471 3.684480 3.704402 32 H 7.964620 6.958415 6.885644 4.787622 3.123314 33 H 6.800471 3.471057 5.011638 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833727 37 H 4.426249 8.734585 11.373282 6.590881 7.275799 38 H 6.774122 10.818129 12.696025 8.001182 8.788900 39 H 7.122378 9.764993 9.777266 5.820687 7.467599 40 H 4.923661 7.381822 7.984361 3.644951 5.616498 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358553 2.554592 4.508891 5.765124 5.469802 44 H 4.161918 2.314435 6.137414 3.360147 2.074141 45 H 3.484465 3.837618 6.773775 2.732957 2.039984 46 H 4.214193 4.653057 5.476700 2.616751 5.173929 47 H 3.468745 4.393657 6.576746 3.938781 5.960586 48 H 4.611252 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414140 0.000000 9 N 9.165485 11.236730 7.634362 0.000000 10 C 1.321554 1.358127 5.708962 9.921112 0.000000 11 C 2.204493 1.320416 5.658979 11.327912 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468597 13 C 3.304728 4.413365 2.976946 10.026389 4.294694 14 C 4.604099 5.899599 2.479498 10.055601 5.724805 15 C 5.738565 6.934632 3.173093 10.363773 6.782666 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991103 8.019417 2.306489 7.761467 7.307831 18 C 5.207083 7.343687 1.378451 6.864029 6.510040 19 C 8.227821 10.359761 6.488553 1.162767 9.069284 20 C 5.596152 7.837635 2.462669 5.394483 6.811161 21 C 6.499746 8.758604 3.732139 4.832547 7.669973 22 C 7.229029 9.479576 4.877439 3.510003 8.287612 23 C 7.167905 9.369278 5.090805 2.592461 8.130440 24 C 6.354300 8.509318 4.251788 3.512689 7.318758 25 C 5.518119 7.705856 2.870715 4.835512 6.619442 26 C 4.054979 4.392934 4.434675 11.366157 4.686266 27 C 4.436872 4.494140 5.194005 11.538958 4.815099 28 C 5.530634 5.086085 6.543595 12.854694 5.677268 29 C 6.223351 5.561144 7.216238 13.942414 6.358488 30 C 5.958082 5.475216 6.695392 13.809971 6.260957 31 C 4.942625 4.912743 5.369343 12.587760 5.475552 32 H 2.100226 2.150186 6.322133 9.609769 1.081661 33 H 3.233278 2.147509 6.161341 12.277528 3.145338 34 H 3.209977 4.980020 1.939929 8.177895 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857941 8.908111 3.349940 7.715720 8.158520 37 H 6.858392 9.077590 4.072208 5.636128 8.055249 38 H 8.055176 10.287820 5.836282 3.489896 9.081657 39 H 6.625081 8.659684 4.892242 3.495313 7.467208 40 H 5.117407 7.194195 2.523083 5.650477 6.195330 41 H 4.219166 4.538857 4.937982 10.732935 4.603419 42 H 7.173532 6.291075 8.289606 14.944963 7.188418 43 H 6.753634 6.154171 7.454869 14.720719 7.032643 44 H 3.256412 3.964565 4.097183 10.995535 4.117108 45 H 2.506691 4.183898 2.765158 9.239674 3.738895 46 H 5.634495 6.952890 2.992045 9.638414 6.658674 47 H 6.632910 7.925450 3.468256 10.536369 7.740586 48 H 6.093630 6.953549 4.180960 11.328240 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208045 4.788176 4.820241 3.915466 4.674643 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364872 8.981363 8.941574 8.924030 9.262664 20 C 7.375878 5.370806 5.290338 4.935094 5.478706 21 C 8.362446 6.411666 6.534249 6.147629 6.770245 22 C 9.241424 7.494033 7.602550 7.346149 7.885108 23 C 9.245765 7.690049 7.640434 7.546368 7.933459 24 C 8.361179 6.846814 6.609641 6.600962 6.870132 25 C 7.385035 5.646672 5.353201 5.238648 5.560268 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667087 28 C 4.395231 4.725833 3.809248 4.771639 4.660696 29 C 4.718086 5.085877 4.353233 5.125937 5.099414 30 C 4.397957 4.398238 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127569 5.746468 5.879525 4.951718 5.673792 37 H 8.603115 6.560165 6.823098 6.313135 7.049171 38 H 10.077548 8.354328 8.563910 8.277697 8.864932 39 H 8.611909 7.306346 6.952723 7.077461 7.211551 40 H 6.837030 5.160010 4.636963 4.613526 4.786587 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133885 5.437070 6.177025 6.063775 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063211 4.221516 2.782766 2.168564 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772739 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883454 8.762109 29 C 6.579097 8.991439 8.559316 12.931490 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741478 7.896105 7.011022 8.851193 7.099613 33 H 5.736688 7.635837 7.223042 11.285564 8.081095 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392241 5.150886 5.019919 9.901031 6.141739 45 H 2.548461 3.918939 3.537073 8.146974 4.487901 46 H 2.767501 4.802516 4.192119 8.574516 5.087113 47 H 2.691467 4.483716 4.393810 9.427053 5.577738 48 H 3.436176 5.707922 5.404757 10.243020 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047084 7.940001 6.727510 27 C 8.712147 9.622833 9.383106 8.163022 7.075891 28 C 10.095524 11.006740 10.743114 9.501269 8.438006 29 C 10.854729 11.865663 11.728578 10.541324 9.396701 30 C 10.334793 11.445409 11.470926 10.378078 9.144936 31 C 8.979943 10.114067 10.200405 9.159589 7.895195 32 H 7.863267 8.312572 8.054177 7.301135 6.793864 33 H 9.097791 10.059909 10.117581 9.212757 8.157659 34 H 5.122231 6.015255 5.862931 4.746652 3.557331 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061621 8.690716 7.419077 6.433229 42 H 11.932221 12.932249 12.766461 11.558677 10.435731 43 H 11.063350 12.226197 12.334887 11.287932 10.022120 44 H 7.104900 8.264781 8.581046 7.804162 6.566976 45 H 5.426132 6.531032 6.836355 6.118686 4.925844 46 H 6.444849 7.430744 7.308453 6.149019 4.919346 47 H 6.777246 7.931298 8.083840 7.115971 5.805075 48 H 7.833632 8.935936 8.936108 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264913 7.268799 33 H 3.144005 3.636079 4.050617 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031165 9.213569 37 H 8.343082 9.152520 10.522666 11.167960 10.523649 38 H 10.065107 10.645772 12.031841 12.861319 12.395012 39 H 8.165885 8.204646 9.489150 10.621790 10.600086 40 H 5.909478 6.141801 7.481228 8.488871 8.328957 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969708 4.928096 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853696 8.695364 8.562199 5.242910 5.204745 37 H 9.145784 8.313503 9.276260 5.649029 6.816193 38 H 11.047805 9.062152 10.901316 7.037898 8.943669 39 H 9.458345 7.363695 9.485204 5.033750 8.086504 40 H 7.138376 6.441016 7.567647 2.774490 5.629788 41 H 3.369232 5.303934 4.179185 3.168276 4.521699 42 H 3.390745 8.052879 4.836594 6.932970 6.062349 43 H 2.135914 8.060526 4.146367 6.558652 4.573265 44 H 2.800123 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586087 3.797627 2.551770 3.016623 46 H 4.248955 7.402228 6.237032 2.666749 3.062500 47 H 4.430938 8.585880 6.843247 3.901285 2.516595 48 H 3.068137 7.892711 5.739319 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315592 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816833 10.106201 7.359030 5.454688 42 H 11.094025 12.251207 13.933171 11.597922 9.507672 43 H 9.722771 11.168830 13.144498 11.562317 9.247868 44 H 6.042569 7.113357 9.072072 8.320289 6.123831 45 H 4.824902 5.522095 7.348618 6.693085 4.614358 46 H 5.813771 6.882160 8.457145 6.374368 4.037614 47 H 5.374003 6.966382 8.862346 7.533015 5.145527 48 H 6.704005 8.113989 9.926097 8.087153 5.701075 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768068 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819583 48 H 3.556893 5.136204 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714727278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1281 220. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000150 -0.000000797 -0.000000606 2 9 0.000000045 -0.000000010 -0.000000039 3 9 0.000000779 0.000001218 0.000000474 4 8 0.000000241 0.000000330 -0.000000009 5 7 -0.000000524 0.000000278 0.000000714 6 7 -0.000000509 0.000000189 0.000000519 7 7 -0.000000555 0.000000698 0.000001132 8 7 -0.000000024 -0.000000301 -0.000000341 9 7 -0.000000389 -0.000000368 -0.000000136 10 6 -0.000000608 0.000000435 0.000000987 11 6 -0.000000402 0.000000145 0.000000661 12 6 -0.000000250 0.000000024 0.000000229 13 6 0.000000081 0.000000164 0.000000025 14 6 0.000000233 -0.000000174 -0.000000366 15 6 0.000000596 0.000000027 -0.000000483 16 6 0.000000138 -0.000000388 -0.000000317 17 6 -0.000000199 -0.000000859 -0.000000645 18 6 -0.000000100 -0.000000555 -0.000000438 19 6 -0.000000081 -0.000000560 0.000000046 20 6 -0.000000185 -0.000000532 -0.000000380 21 6 -0.000000393 -0.000000804 -0.000000463 22 6 -0.000000572 -0.000000716 -0.000000329 23 6 -0.000000316 -0.000000433 -0.000000247 24 6 -0.000000011 -0.000000186 -0.000000264 25 6 -0.000000084 -0.000000183 -0.000000257 26 6 0.000000267 0.000000362 0.000000143 27 6 0.000000456 0.000000689 0.000000275 28 6 0.000000582 0.000000940 0.000000329 29 6 0.000000594 0.000000818 0.000000307 30 6 0.000000369 0.000000523 0.000000194 31 6 0.000000216 0.000000327 0.000000061 32 1 -0.000000706 0.000000553 0.000001131 33 1 -0.000000408 0.000000411 0.000000697 34 1 0.000000091 0.000000067 0.000000146 35 1 0.000000133 -0.000000225 -0.000000363 36 1 -0.000000353 -0.000001085 -0.000000757 37 1 -0.000000543 -0.000001058 -0.000000491 38 1 -0.000000604 -0.000000991 -0.000000358 39 1 0.000000149 0.000000028 -0.000000064 40 1 0.000000203 -0.000000033 -0.000000184 41 1 0.000000485 0.000000756 0.000000308 42 1 0.000000684 0.000001017 0.000000378 43 1 0.000000341 0.000000446 0.000000129 44 1 -0.000000378 -0.000000128 0.000000181 45 1 -0.000000398 -0.000000211 0.000000136 46 1 0.000000675 0.000000150 -0.000000451 47 1 0.000000666 -0.000000182 -0.000000752 48 1 0.000000716 0.000000183 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000043 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 34 DE= 1.00D-11 DEPred=-3.92D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00243 0.00307 0.00356 0.00752 Eigenvalues --- 0.00842 0.00965 0.01353 0.01571 0.01633 Eigenvalues --- 0.01792 0.01874 0.02019 0.02056 0.02067 Eigenvalues --- 0.02129 0.02138 0.02167 0.02174 0.02178 Eigenvalues --- 0.02190 0.02203 0.02206 0.02214 0.02229 Eigenvalues --- 0.02234 0.02252 0.02258 0.02268 0.02377 Eigenvalues --- 0.02416 0.02479 0.02881 0.03142 0.04428 Eigenvalues --- 0.04678 0.04847 0.05192 0.05359 0.05553 Eigenvalues --- 0.05617 0.05924 0.06524 0.06651 0.07174 Eigenvalues --- 0.07353 0.08314 0.08747 0.09637 0.12749 Eigenvalues --- 0.14904 0.15481 0.15806 0.15892 0.15932 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16014 0.16082 0.16145 0.16705 0.18687 Eigenvalues --- 0.19035 0.19550 0.20837 0.21829 0.21937 Eigenvalues --- 0.22196 0.22788 0.22942 0.23442 0.23671 Eigenvalues --- 0.23993 0.24303 0.24741 0.24896 0.24981 Eigenvalues --- 0.25086 0.25137 0.25166 0.25828 0.26568 Eigenvalues --- 0.27843 0.29033 0.29745 0.30199 0.31469 Eigenvalues --- 0.32222 0.33380 0.33689 0.34447 0.34524 Eigenvalues --- 0.34599 0.34689 0.34803 0.35000 0.35328 Eigenvalues --- 0.35415 0.35448 0.35461 0.35491 0.35497 Eigenvalues --- 0.35686 0.35875 0.35965 0.36085 0.36228 Eigenvalues --- 0.38618 0.39523 0.41207 0.41783 0.42332 Eigenvalues --- 0.43117 0.44344 0.45379 0.45594 0.46513 Eigenvalues --- 0.46785 0.46895 0.47260 0.47349 0.47811 Eigenvalues --- 0.47977 0.48156 0.49656 0.50513 0.52224 Eigenvalues --- 0.53389 0.54041 0.55424 0.55979 0.59324 Eigenvalues --- 0.62908 0.66622 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.32077116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88596676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65017 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24744 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11717 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00001 -0.00001 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D12 -3.10996 -0.00000 0.00000 -0.00000 -0.00000 -3.10996 D13 0.04027 0.00000 0.00000 -0.00000 -0.00000 0.04027 D14 -1.57991 0.00000 0.00000 -0.00001 -0.00001 -1.57992 D15 2.55659 0.00000 0.00000 -0.00002 -0.00002 2.55658 D16 0.51626 0.00000 0.00000 -0.00002 -0.00002 0.51624 D17 1.52253 -0.00000 0.00000 -0.00002 -0.00002 1.52251 D18 -0.62415 -0.00000 0.00000 -0.00002 -0.00002 -0.62417 D19 -2.66449 -0.00000 0.00000 -0.00002 -0.00002 -2.66451 D20 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D25 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00001 0.00001 -3.12407 D28 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D29 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D30 0.90231 -0.00000 0.00000 -0.00001 -0.00001 0.90230 D31 3.01946 -0.00000 0.00000 -0.00001 -0.00001 3.01946 D32 -1.15006 -0.00000 0.00000 -0.00001 -0.00001 -1.15007 D33 3.03501 -0.00000 0.00000 -0.00001 -0.00001 3.03500 D34 -1.13102 -0.00000 0.00000 -0.00001 -0.00001 -1.13103 D35 0.98264 -0.00000 0.00000 -0.00001 -0.00001 0.98264 D36 -1.16069 0.00000 0.00000 -0.00001 -0.00001 -1.16069 D37 0.95647 0.00000 0.00000 -0.00001 -0.00001 0.95647 D38 3.07014 0.00000 0.00000 -0.00001 -0.00001 3.07013 D39 -1.04761 0.00000 0.00000 -0.00001 -0.00001 -1.04762 D40 1.08222 -0.00000 0.00000 -0.00001 -0.00001 1.08221 D41 -3.13731 0.00000 0.00000 -0.00001 -0.00001 -3.13731 D42 3.12205 0.00000 0.00000 -0.00001 -0.00001 3.12204 D43 -1.03131 -0.00000 0.00000 -0.00001 -0.00001 -1.03132 D44 1.03235 0.00000 0.00000 -0.00001 -0.00001 1.03235 D45 1.01548 -0.00000 0.00000 -0.00001 -0.00001 1.01547 D46 -3.13788 -0.00000 0.00000 -0.00001 -0.00001 -3.13789 D47 -1.07422 0.00000 0.00000 -0.00000 -0.00000 -1.07422 D48 -0.01719 0.00000 0.00000 0.00000 0.00000 -0.01719 D49 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D50 2.06596 -0.00000 0.00000 0.00000 0.00000 2.06596 D51 -1.05943 -0.00000 0.00000 0.00000 0.00000 -1.05943 D52 -2.11413 0.00000 0.00000 0.00000 0.00000 -2.11413 D53 1.04366 0.00000 0.00000 0.00000 0.00000 1.04367 D54 1.00421 0.00000 0.00000 -0.00000 -0.00000 1.00421 D55 3.10029 0.00000 0.00000 -0.00000 -0.00000 3.10029 D56 -1.09063 0.00000 0.00000 -0.00000 -0.00000 -1.09063 D57 -1.13586 -0.00000 0.00000 -0.00001 -0.00001 -1.13586 D58 0.96022 -0.00000 0.00000 -0.00001 -0.00001 0.96022 D59 3.05249 -0.00000 0.00000 -0.00001 -0.00001 3.05248 D60 3.08271 0.00000 0.00000 -0.00000 -0.00000 3.08270 D61 -1.10440 0.00000 0.00000 -0.00000 -0.00000 -1.10440 D62 0.98787 0.00000 0.00000 -0.00000 -0.00000 0.98786 D63 2.35817 0.00000 0.00000 0.00004 0.00004 2.35821 D64 -0.81068 0.00000 0.00000 0.00003 0.00003 -0.81065 D65 -1.77509 0.00000 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0.00838 D84 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.157086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962515 7.976543 6.690074 2 9 0 -2.017273 10.804820 2.789893 3 9 0 2.370993 9.380248 -0.060170 4 8 0 1.086105 8.435267 4.457239 5 7 0 1.114058 11.201004 5.099610 6 7 0 2.097957 10.929534 5.983446 7 7 0 2.721468 12.601871 4.591103 8 7 0 -0.484291 7.381171 6.490656 9 7 0 3.759705 4.203484 11.983769 10 6 0 3.035343 11.794251 5.636923 11 6 0 1.504585 12.195369 4.278935 12 6 0 -0.112835 10.439038 5.104448 13 6 0 -0.055274 9.197292 4.171210 14 6 0 -1.348780 8.336843 4.372338 15 6 0 -1.355708 7.109385 3.451681 16 6 0 -1.468513 7.891459 5.803973 17 6 0 -2.181142 7.280752 8.049664 18 6 0 -0.860613 7.035202 7.770818 19 6 0 2.978842 4.687738 11.271184 20 6 0 0.126607 6.441841 8.683645 21 6 0 -0.106663 6.376982 10.065277 22 6 0 0.822389 5.801187 10.916229 23 6 0 2.016678 5.281591 10.396193 24 6 0 2.265202 5.349674 9.018689 25 6 0 1.326834 5.924837 8.175846 26 6 0 0.059170 9.650888 2.719799 27 6 0 1.176775 9.302208 1.959858 28 6 0 1.284498 9.731884 0.645646 29 6 0 0.311461 10.509831 0.036795 30 6 0 -0.808052 10.865459 0.782488 31 6 0 -0.913196 10.435056 2.095243 32 1 0 3.978316 11.847438 6.164146 33 1 0 0.877869 12.587104 3.489869 34 1 0 0.930474 8.013149 5.323458 35 1 0 -2.212020 8.965326 4.135460 36 1 0 -2.731237 7.072836 8.956070 37 1 0 -1.014858 6.796763 10.485649 38 1 0 0.635228 5.758158 11.983815 39 1 0 3.189907 4.949400 8.616846 40 1 0 1.514993 5.971840 7.109134 41 1 0 1.957066 8.698073 2.405418 42 1 0 0.430817 10.827296 -0.992949 43 1 0 -1.601442 11.471658 0.359183 44 1 0 -0.937886 11.093229 4.816801 45 1 0 -0.267774 10.114805 6.135101 46 1 0 -0.468160 6.498727 3.631727 47 1 0 -2.244005 6.499186 3.635065 48 1 0 -1.360464 7.415312 2.402663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909587 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646214 4.245678 4.790711 0.000000 5 N 5.435547 3.911136 5.614122 2.839494 0.000000 6 N 5.901513 5.210514 6.245009 3.094272 1.350156 7 N 7.622795 5.378608 5.668865 4.478050 2.191980 8 N 2.556527 5.269445 7.420396 2.777057 4.368163 9 N 9.351333 12.707418 13.182712 9.039070 10.166435 10 C 7.187372 5.883322 6.222993 4.058812 2.081342 11 C 6.600535 4.068705 5.244369 3.787517 1.347138 12 C 4.086412 3.019577 5.827840 2.423104 1.444259 13 C 4.035710 2.888187 4.881068 1.401871 2.498824 14 C 2.847078 3.006980 5.879842 2.438352 3.846806 15 C 3.717658 3.812069 5.601627 2.954921 5.055369 16 C 1.739096 4.227704 7.165646 2.938622 4.256629 17 C 1.715562 6.333332 9.534108 4.991325 5.910121 18 C 2.544037 6.352755 8.790159 4.090195 5.328094 19 C 8.191613 11.589312 12.279606 8.003516 9.164517 20 C 3.984007 7.639903 9.493461 4.770418 6.039040 21 C 4.701753 8.728539 10.848183 6.091742 7.029879 22 C 6.076023 9.956774 11.648571 6.980435 7.942050 23 C 6.766864 10.229106 11.236550 6.788432 7.994246 24 C 6.296977 9.321808 9.933902 5.631872 7.135992 25 C 4.981520 8.000361 8.992336 4.493134 6.111174 26 C 5.262803 2.376571 3.625742 2.356061 3.029710 27 C 6.423866 3.626120 2.347927 2.645131 3.669796 28 C 7.592987 4.080524 1.342497 4.030982 4.693096 29 C 7.835981 3.617952 2.350964 4.944109 5.172424 30 C 6.920052 2.344263 3.608636 4.795567 4.737577 31 C 5.599685 1.355821 4.067471 3.684479 3.704410 32 H 7.964645 6.958428 6.885683 4.787623 3.123314 33 H 6.800524 3.471073 5.011599 4.268129 2.137364 34 H 4.126057 4.785561 5.738250 0.976084 3.200974 35 H 2.840244 2.287404 6.227318 3.355911 4.121970 36 H 2.450492 7.242871 10.613646 6.055394 6.833765 37 H 4.426244 8.734644 11.373332 6.590938 7.275922 38 H 6.774118 10.818167 12.696062 8.001221 8.788977 39 H 7.122383 9.764939 9.777200 5.820617 7.467439 40 H 4.923670 7.381764 7.984291 3.644854 5.616324 41 H 6.563624 4.514596 2.591491 2.244462 3.772796 42 H 8.869630 4.505945 2.593898 5.987967 6.142129 43 H 7.358568 2.554592 4.508891 5.765124 5.469812 44 H 4.161971 2.314436 6.137413 3.360147 2.074143 45 H 3.484507 3.837615 6.773777 2.732958 2.039983 46 H 4.214171 4.653050 5.476684 2.616753 5.173925 47 H 3.468706 4.393655 6.576739 3.938783 5.960584 48 H 4.611230 3.474206 4.883677 3.353698 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417708 6.414117 0.000000 9 N 9.165426 11.236653 7.634363 0.000000 10 C 1.321554 1.358127 5.708936 9.921034 0.000000 11 C 2.204493 1.320416 5.658961 11.327854 2.085245 12 C 2.429162 3.602034 3.377883 10.060008 3.468596 13 C 3.304733 4.413362 2.976942 10.026379 4.294697 14 C 4.604097 5.899597 2.479499 10.055603 5.724804 15 C 5.738569 6.934627 3.173106 10.363795 6.782667 16 C 4.688477 6.419890 1.304078 8.895241 5.961913 17 C 5.991123 8.019447 2.306489 7.761471 7.307852 18 C 5.207077 7.343684 1.378451 6.864031 6.510033 19 C 8.227766 10.359692 6.488553 1.162767 9.069212 20 C 5.596131 7.837613 2.462669 5.394484 6.811134 21 C 6.499802 8.758662 3.732147 4.832546 7.670028 22 C 7.229064 9.479611 4.877444 3.510003 8.287645 23 C 7.167858 9.369221 5.090806 2.592462 8.130379 24 C 6.354173 8.509176 4.251782 3.512690 7.318609 25 C 5.517993 7.705724 2.870706 4.835514 6.619302 26 C 4.054994 4.392939 4.434672 11.366147 4.686280 27 C 4.436894 4.494142 5.194001 11.538948 4.815118 28 C 5.530659 5.086093 6.543592 12.854684 5.677293 29 C 6.223373 5.561159 7.216235 13.942403 6.358514 30 C 5.958100 5.475234 6.695391 13.809961 6.260980 31 C 4.942639 4.912758 5.369341 12.587750 5.475570 32 H 2.100226 2.150186 6.322105 9.609675 1.081661 33 H 3.233277 2.147509 6.161326 12.277476 3.145338 34 H 3.209969 4.979998 1.939924 8.177888 4.338832 35 H 5.084198 6.145843 3.322881 10.951374 6.147522 36 H 6.857968 8.908151 3.349941 7.715729 8.158550 37 H 6.858516 9.077725 4.072224 5.636125 8.055381 38 H 8.055254 10.287905 5.836291 3.489895 9.081740 39 H 6.624889 8.659467 4.892231 3.495316 7.466982 40 H 5.117201 7.193982 2.523067 5.650477 6.195106 41 H 4.219188 4.538851 4.937977 10.732924 4.603436 42 H 7.173555 6.291092 8.289604 14.944952 7.188446 43 H 6.753650 6.154193 7.454869 14.720709 7.032666 44 H 3.256409 3.964570 4.097183 10.995516 4.117108 45 H 2.506684 4.183898 2.765149 9.239654 3.738890 46 H 5.634500 6.952878 2.992063 9.638444 6.658673 47 H 6.632911 7.925446 3.468268 10.536396 7.740585 48 H 6.093639 6.953548 4.180972 11.328264 6.997046 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381306 1.554406 0.000000 14 C 4.799859 2.546128 1.566520 0.000000 15 C 5.893459 3.919560 2.562851 1.534376 0.000000 16 C 5.448734 2.969403 2.523562 1.504088 2.481460 17 C 7.208081 4.788210 4.820254 3.915466 4.674628 18 C 6.664438 4.388029 4.275557 3.671817 4.348053 19 C 10.364820 8.981344 8.941564 8.924032 9.262684 20 C 7.375865 5.370807 5.290337 4.935095 5.478715 21 C 8.362506 6.411721 6.534281 6.147639 6.770242 22 C 9.241463 7.494071 7.602573 7.346158 7.885110 23 C 9.245724 7.690035 7.640426 7.546370 7.933477 24 C 8.361062 6.846749 6.609602 6.600956 6.870164 25 C 7.384924 5.646605 5.353158 5.238641 5.560299 26 C 3.315798 2.517402 1.524939 2.537700 2.999461 27 C 3.722360 3.583842 2.533580 3.623592 3.667080 28 C 4.395223 4.725835 3.809248 4.771637 4.660689 29 C 4.718086 5.085877 4.353233 5.125936 5.099405 30 C 4.397964 4.398238 3.851349 4.424173 4.640324 31 C 3.703090 3.113825 2.564708 3.126883 3.618816 32 H 3.129604 4.454668 5.221582 6.626674 7.632721 33 H 1.081136 2.864009 3.581313 4.878672 5.915719 34 H 4.348747 2.649792 1.923947 2.490864 3.089816 35 H 4.926147 2.741777 2.169480 1.093748 2.155305 36 H 8.127615 5.746506 5.879539 4.951716 5.673774 37 H 8.603246 6.560269 6.823158 6.313154 7.049157 38 H 10.077630 8.354395 8.563949 8.277709 8.864928 39 H 8.611728 7.306241 6.952659 7.077449 7.211593 40 H 6.836845 5.159888 4.636882 4.613511 4.786637 41 H 3.993229 3.821022 2.723371 3.863661 3.820087 42 H 5.551339 6.133885 5.437070 6.177024 6.063766 43 H 5.053278 5.079350 4.700524 5.098659 5.352883 44 H 2.733071 1.091520 2.188691 2.822064 4.231919 45 H 3.303840 1.091503 2.178039 2.727097 4.173355 46 H 6.063195 4.221518 2.782764 2.168563 1.092273 47 H 6.849306 4.714170 3.515362 2.173012 1.093181 48 H 5.880293 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612666 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231723 0.000000 21 C 4.723028 3.030340 2.503245 3.718615 1.402687 22 C 5.979350 4.407664 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271598 1.429696 2.802029 24 C 5.543979 4.943485 3.764160 2.453808 2.424597 25 C 4.160211 3.763021 2.486339 3.720303 1.402033 26 C 3.865428 6.248519 5.761996 10.309389 6.772738 27 C 4.874934 7.242073 6.561823 10.547112 7.381996 28 C 6.129810 8.534528 7.914649 11.883445 8.762107 29 C 6.579098 8.991445 8.559318 12.931480 9.557758 30 C 5.873346 8.218719 7.969340 12.748236 9.103310 31 C 4.531329 6.856562 6.616187 11.505543 7.773931 32 H 6.741472 7.896120 7.011009 8.851106 7.099579 33 H 5.736695 7.635879 7.223051 11.285519 8.081087 34 H 2.449662 4.201280 3.186525 7.115449 3.795532 35 H 2.118945 4.261423 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607075 2.939327 37 H 4.829312 2.743809 2.729643 4.584178 2.162436 38 H 6.867834 5.072255 4.649486 2.673232 3.408407 39 H 6.186182 5.882607 4.633901 2.675542 3.408173 40 H 3.780171 4.032277 2.685529 4.595044 2.151186 41 H 4.892381 7.140803 6.284264 9.784100 6.917897 42 H 7.643608 10.058287 9.635942 13.949751 10.628322 43 H 6.517763 8.777428 8.669678 13.640834 9.878354 44 H 3.392256 5.150928 5.019937 9.901016 6.141745 45 H 2.548468 3.918977 3.537086 8.146957 4.487903 46 H 2.767501 4.802503 4.192123 8.574544 5.087127 47 H 2.691463 4.483690 4.393806 9.427077 5.577745 48 H 3.436175 5.707909 5.404759 10.243041 6.527615 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043756 9.087583 9.047077 7.939964 6.727472 27 C 8.712174 9.622854 9.383099 8.162984 7.075851 28 C 10.095551 11.006761 10.743107 9.501231 8.437969 29 C 10.854756 11.865684 11.728571 10.541288 9.396665 30 C 10.334822 11.445431 11.470919 10.378043 9.144902 31 C 8.979973 10.114089 10.200399 9.159554 7.895160 32 H 7.863318 8.312600 8.054104 7.300967 6.793711 33 H 9.097852 10.059949 10.117545 9.212652 8.157559 34 H 5.122260 6.015276 5.862925 4.746613 3.557284 35 H 6.804027 8.074542 8.405270 7.547475 6.171935 36 H 2.933077 4.252948 5.274961 5.285604 4.288892 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157792 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265584 9.061642 8.690707 7.419035 6.433186 42 H 11.932248 12.932270 12.766454 11.558642 10.435696 43 H 11.063379 12.226219 12.334881 11.287900 10.022089 44 H 7.104957 8.264822 8.581036 7.804105 6.566919 45 H 5.426192 6.531074 6.836342 6.118621 4.925774 46 H 6.444848 7.430750 7.308477 6.149061 4.919388 47 H 6.777226 7.931287 8.083860 7.116019 5.805124 48 H 7.833632 8.935941 8.936127 7.822028 6.540087 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787380 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661101 5.657109 6.495080 7.264947 7.268827 33 H 3.143985 3.636045 4.050584 4.069349 3.624403 34 H 3.196935 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999205 5.054950 4.101714 36 H 7.302314 8.318031 9.605196 10.031172 9.213580 37 H 8.343140 9.152575 10.522719 11.168015 10.523706 38 H 10.065146 10.645810 12.031879 12.861357 12.395051 39 H 8.165822 8.204580 9.489086 10.621729 10.600028 40 H 5.909405 6.141725 7.481158 8.488806 8.328895 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918412 4.974905 4.042823 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323523 3.655197 4.737277 5.442454 5.225135 47 H 4.009432 4.729163 5.642454 5.963492 5.409575 48 H 2.667158 3.192809 3.930577 4.238952 3.851447 31 32 33 34 35 31 C 0.000000 32 H 6.517491 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969696 4.928071 0.000000 35 H 2.830113 7.123370 4.804319 3.491883 0.000000 36 H 7.853709 8.695387 8.562251 5.242917 5.204746 37 H 9.145842 8.313633 9.276390 5.649082 6.816213 38 H 11.047843 9.062235 10.901398 7.037933 8.943680 39 H 9.458286 7.363441 9.485038 5.033686 8.086488 40 H 7.138312 6.440778 7.567478 2.774390 5.629771 41 H 3.369231 5.303960 4.179146 3.168275 4.521697 42 H 3.390745 8.052916 4.836573 6.932970 6.062351 43 H 2.135915 8.060553 4.146372 6.558652 4.573268 44 H 2.800122 5.152981 2.699885 3.637906 2.572084 45 H 4.103607 4.586081 3.797633 2.551768 3.016614 46 H 4.248944 7.402230 6.237007 2.666759 3.062500 47 H 4.430934 8.585879 6.843239 3.901290 2.516597 48 H 3.068128 7.892722 5.739301 3.759900 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315553 0.000000 38 H 4.714732 2.458858 0.000000 39 H 6.299523 4.958348 4.303133 0.000000 40 H 4.759604 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816884 10.106237 7.358959 5.454605 42 H 11.094031 12.251260 13.933209 11.597861 9.507609 43 H 9.722784 11.168887 13.144536 11.562261 9.247811 44 H 6.042616 7.113464 9.072141 8.320195 6.123726 45 H 4.824944 5.522210 7.348689 6.692983 4.614234 46 H 5.813755 6.882147 8.457143 6.374424 4.037681 47 H 5.373970 6.966337 8.862320 7.533085 5.145611 48 H 6.703987 8.113982 9.926097 8.087191 5.701116 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496095 6.397835 6.060026 4.768070 4.402619 47 H 4.898584 6.877915 5.989138 4.920129 4.819582 48 H 3.556893 5.136195 4.548387 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717151532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000036 -0.000021 0.000028 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2985 2783. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000437 -0.000000732 -0.000000646 2 9 0.000000137 -0.000000078 -0.000000095 3 9 0.000001027 0.000001158 0.000000312 4 8 0.000000624 0.000000115 -0.000000200 5 7 -0.000000688 0.000000599 -0.000000078 6 7 -0.000000200 0.000000313 0.000001084 7 7 -0.000000515 0.000000525 0.000000900 8 7 -0.000000404 -0.000000081 -0.000000534 9 7 -0.000000364 -0.000000379 -0.000000137 10 6 -0.000000565 0.000000334 0.000000943 11 6 -0.000000744 0.000000167 0.000001205 12 6 -0.000000186 -0.000000811 -0.000000058 13 6 -0.000000343 0.000001081 0.000000017 14 6 0.000000183 -0.000000205 -0.000000392 15 6 0.000000644 -0.000000113 -0.000000459 16 6 0.000000638 -0.000000467 -0.000000465 17 6 -0.000000181 -0.000000646 -0.000000910 18 6 -0.000000072 -0.000000883 0.000000006 19 6 -0.000000241 -0.000000489 -0.000000084 20 6 -0.000000123 -0.000000532 -0.000000196 21 6 -0.000000438 -0.000000738 -0.000000807 22 6 0.000000022 -0.000000914 -0.000000408 23 6 -0.000000528 -0.000000337 -0.000000128 24 6 -0.000000186 -0.000000205 -0.000000169 25 6 0.000000044 -0.000000297 -0.000000102 26 6 0.000000384 0.000000163 0.000000174 27 6 0.000000515 0.000000691 0.000000246 28 6 0.000000168 0.000001058 0.000000722 29 6 0.000000709 0.000000774 0.000000144 30 6 0.000000399 0.000000494 0.000000147 31 6 0.000000071 0.000000528 0.000000237 32 1 -0.000000685 0.000000567 0.000001137 33 1 -0.000000397 0.000000455 0.000000769 34 1 0.000000005 0.000000010 0.000000421 35 1 0.000000105 -0.000000232 -0.000000344 36 1 -0.000000187 -0.000001140 -0.000000703 37 1 -0.000000539 -0.000000952 -0.000000488 38 1 -0.000000558 -0.000000941 -0.000000387 39 1 0.000000060 -0.000000010 0.000000011 40 1 0.000000096 -0.000000058 -0.000000206 41 1 0.000000516 0.000000799 0.000000263 42 1 0.000000675 0.000001008 0.000000406 43 1 0.000000311 0.000000447 0.000000167 44 1 -0.000000304 -0.000000075 0.000000065 45 1 -0.000000432 -0.000000106 0.000000279 46 1 0.000000637 0.000000159 -0.000000498 47 1 0.000000615 -0.000000204 -0.000000759 48 1 0.000000730 0.000000180 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000119 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 35 DE= 6.59D-11 DEPred=-3.16D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00268 0.00315 0.00369 0.00734 Eigenvalues --- 0.00808 0.00961 0.01391 0.01519 0.01617 Eigenvalues --- 0.01793 0.01873 0.02015 0.02059 0.02067 Eigenvalues --- 0.02129 0.02139 0.02167 0.02174 0.02184 Eigenvalues --- 0.02188 0.02203 0.02208 0.02219 0.02229 Eigenvalues --- 0.02236 0.02252 0.02260 0.02266 0.02377 Eigenvalues --- 0.02434 0.02478 0.02892 0.03139 0.04420 Eigenvalues --- 0.04663 0.04873 0.05187 0.05327 0.05554 Eigenvalues --- 0.05609 0.05904 0.06518 0.06617 0.07151 Eigenvalues --- 0.07272 0.08315 0.08757 0.09629 0.12728 Eigenvalues --- 0.14905 0.15411 0.15816 0.15863 0.15927 Eigenvalues --- 0.15997 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16012 0.16080 0.16141 0.16716 0.18664 Eigenvalues --- 0.19094 0.19271 0.20939 0.21832 0.21907 Eigenvalues --- 0.22156 0.22830 0.22972 0.23426 0.23649 Eigenvalues --- 0.23899 0.23996 0.24702 0.24879 0.24986 Eigenvalues --- 0.25082 0.25107 0.25166 0.25825 0.26520 Eigenvalues --- 0.27766 0.29070 0.29690 0.30128 0.31306 Eigenvalues --- 0.32075 0.33365 0.33832 0.34443 0.34525 Eigenvalues --- 0.34593 0.34682 0.34806 0.34924 0.35328 Eigenvalues --- 0.35415 0.35450 0.35460 0.35487 0.35496 Eigenvalues --- 0.35684 0.35867 0.35965 0.36102 0.36279 Eigenvalues --- 0.38621 0.39507 0.41185 0.41823 0.42317 Eigenvalues --- 0.43011 0.44336 0.45177 0.45385 0.46483 Eigenvalues --- 0.46707 0.46895 0.47267 0.47342 0.47722 Eigenvalues --- 0.47968 0.48141 0.49509 0.50493 0.52236 Eigenvalues --- 0.53089 0.53886 0.54828 0.56014 0.59206 Eigenvalues --- 0.62682 0.66464 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.16679238D-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: 0.36333 0.63667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 0.00000 2.04178 R31 2.77728 0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 -0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 -0.00000 0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 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0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.926707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017276 10.804805 2.789889 3 9 0 2.371013 9.380274 -0.060159 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114039 11.201014 5.099611 6 7 0 2.097951 10.929546 5.983434 7 7 0 2.721428 12.601906 4.591103 8 7 0 -0.484288 7.381158 6.490651 9 7 0 3.759689 4.203448 11.983766 10 6 0 3.035323 11.794277 5.636910 11 6 0 1.504546 12.195394 4.278944 12 6 0 -0.112844 10.439032 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348772 8.336831 4.372333 15 6 0 -1.355686 7.109371 3.451679 16 6 0 -1.468507 7.891453 5.803969 17 6 0 -2.181131 7.280773 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978830 4.687710 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377039 10.065284 22 6 0 0.822416 5.801237 10.916236 23 6 0 2.016671 5.281572 10.396191 24 6 0 2.265166 5.349594 9.018680 25 6 0 1.326804 5.924765 8.175837 26 6 0 0.059176 9.650888 2.719801 27 6 0 1.176787 9.302220 1.959864 28 6 0 1.284512 9.731900 0.645654 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865457 0.782489 31 6 0 -0.913194 10.435051 2.095242 32 1 0 3.978301 11.847470 6.164125 33 1 0 0.877816 12.587132 3.489890 34 1 0 0.930480 8.013149 5.323460 35 1 0 -2.212016 8.965307 4.135450 36 1 0 -2.731222 7.072868 8.956079 37 1 0 -1.014799 6.796877 10.485660 38 1 0 0.635279 5.758257 11.983827 39 1 0 3.189845 4.949266 8.616830 40 1 0 1.514939 5.971723 7.109118 41 1 0 1.957081 8.698091 2.405426 42 1 0 0.430828 10.827306 -0.992944 43 1 0 -1.601442 11.471650 0.359181 44 1 0 -0.937902 11.093215 4.816802 45 1 0 -0.267780 10.114799 6.135103 46 1 0 -0.468136 6.498719 3.631732 47 1 0 -2.243981 6.499167 3.635059 48 1 0 -1.360437 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435521 3.911130 5.614117 2.839500 0.000000 6 N 5.901497 5.210508 6.244984 3.094267 1.350156 7 N 7.622768 5.378594 5.668858 4.478061 2.191980 8 N 2.556527 5.269445 7.420399 2.777060 4.368174 9 N 9.351332 12.707424 13.182719 9.039076 10.166464 10 C 7.187353 5.883311 6.222967 4.058813 2.081342 11 C 6.600503 4.068692 5.244376 3.787533 1.347137 12 C 4.086385 3.019577 5.827838 2.423105 1.444259 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717674 3.812073 5.601634 2.954919 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333319 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790161 4.090194 5.328091 19 C 8.191613 11.589317 12.279613 8.003522 9.164544 20 C 3.984008 7.639901 9.493464 4.770419 6.039046 21 C 4.701755 8.728519 10.848168 6.091723 7.029842 22 C 6.076025 9.956760 11.648558 6.980421 7.942026 23 C 6.766863 10.229109 11.236556 6.788437 7.994267 24 C 6.296975 9.321828 9.933927 5.631899 7.136058 25 C 4.981517 8.000381 8.992361 4.493164 6.111239 26 C 5.262795 2.376571 3.625742 2.356062 3.029706 27 C 6.423863 3.626120 2.347927 2.645132 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172417 30 C 6.920043 2.344263 3.608636 4.795567 4.737569 31 C 5.599674 1.355821 4.067471 3.684480 3.704403 32 H 7.964630 6.958417 6.885647 4.787620 3.123314 33 H 6.800487 3.471059 5.011629 4.268151 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200982 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242857 10.613647 6.055388 6.833739 37 H 4.426248 8.734606 11.373301 6.590902 7.275844 38 H 6.774121 10.818142 12.696039 8.001196 8.788929 39 H 7.122380 9.764973 9.777243 5.820661 7.467541 40 H 4.923665 7.381800 7.984336 3.644915 5.616434 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142121 43 H 7.358558 2.554592 4.508891 5.765124 5.469804 44 H 4.161935 2.314435 6.137413 3.360147 2.074141 45 H 3.484479 3.837617 6.773775 2.732958 2.039984 46 H 4.214186 4.653054 5.476695 2.616751 5.173928 47 H 3.468732 4.393657 6.576746 3.938782 5.960585 48 H 4.611244 3.474213 4.883682 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165464 11.236705 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921087 0.000000 11 C 2.204493 1.320416 5.658972 11.327892 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468596 13 C 3.304728 4.413363 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055603 5.724804 15 C 5.738565 6.934630 3.173098 10.363781 6.782665 16 C 4.688480 6.419889 1.304078 8.895241 5.961915 17 C 5.991111 8.019427 2.306489 7.761469 7.307839 18 C 5.207082 7.343687 1.378452 6.864030 6.510039 19 C 8.227802 10.359739 6.488553 1.162767 9.069261 20 C 5.596145 7.837628 2.462670 5.394484 6.811153 21 C 6.499769 8.758627 3.732142 4.832547 7.669996 22 C 7.229044 9.479591 4.877441 3.510004 8.287627 23 C 7.167889 9.369259 5.090806 2.592462 8.130420 24 C 6.354254 8.509268 4.251786 3.512689 7.318705 25 C 5.518072 7.705810 2.870712 4.835513 6.619392 26 C 4.054981 4.392934 4.434674 11.366154 4.686267 27 C 4.436874 4.494137 5.194004 11.538955 4.815099 28 C 5.530637 5.086083 6.543594 12.854690 5.677269 29 C 6.223354 5.561144 7.216237 13.942410 6.358490 30 C 5.958085 5.475217 6.695392 13.809967 6.260960 31 C 4.942626 4.912745 5.369342 12.587757 5.475554 32 H 2.100226 2.150186 6.322124 9.609739 1.081661 33 H 3.233278 2.147509 6.161335 12.277511 3.145338 34 H 3.209972 4.980013 1.939927 8.177893 4.338841 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857952 8.908125 3.349940 7.715723 8.158532 37 H 6.858440 9.077641 4.072214 5.636127 8.055301 38 H 8.055207 10.287853 5.836286 3.489896 9.081691 39 H 6.625010 8.659607 4.892238 3.495314 7.467127 40 H 5.117330 7.194119 2.523077 5.650477 6.195248 41 H 4.219168 4.538853 4.937981 10.732931 4.603419 42 H 7.173535 6.291076 8.289605 14.944959 7.188421 43 H 6.753637 6.154173 7.454869 14.720715 7.032646 44 H 3.256412 3.964566 4.097182 10.995527 4.117109 45 H 2.506691 4.183898 2.765154 9.239666 3.738895 46 H 5.634495 6.952885 2.992052 9.638426 6.658671 47 H 6.632909 7.925448 3.468260 10.536379 7.740584 48 H 6.093631 6.953548 4.180964 11.328249 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208056 4.788186 4.820245 3.915466 4.674638 18 C 6.664435 4.388020 4.275554 3.671817 4.348053 19 C 10.364855 8.981355 8.941570 8.924031 9.262672 20 C 7.375873 5.370805 5.290337 4.935094 5.478710 21 C 8.362468 6.411685 6.534261 6.147632 6.770244 22 C 9.241438 7.494046 7.602558 7.346153 7.885109 23 C 9.245751 7.690043 7.640431 7.546369 7.933466 24 C 8.361137 6.846789 6.609626 6.600960 6.870144 25 C 7.384995 5.646646 5.353185 5.238646 5.560280 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878674 5.915729 34 H 4.348762 2.649792 1.923948 2.490864 3.089811 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127583 5.746479 5.879530 4.951717 5.673786 37 H 8.603163 6.560202 6.823120 6.313142 7.049166 38 H 10.077579 8.354352 8.563925 8.277702 8.864931 39 H 8.611844 7.306306 6.952700 7.077457 7.211567 40 H 6.836963 5.159964 4.636933 4.613520 4.786605 41 H 3.993242 3.821020 2.723372 3.863664 3.820093 42 H 5.551336 6.133884 5.437069 6.177025 6.063773 43 H 5.053267 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943480 3.764160 2.453808 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914649 11.883451 8.762108 29 C 6.579098 8.991441 8.559317 12.931487 9.557759 30 C 5.873344 8.218711 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741476 7.896113 7.011020 8.851165 7.099603 33 H 5.736689 7.635848 7.223044 11.285549 8.081091 34 H 2.449661 4.201275 3.186524 7.115454 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214828 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784107 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628323 43 H 6.517760 8.777419 8.669674 13.640839 9.878353 44 H 3.392245 5.150898 5.019924 9.901025 6.141740 45 H 2.548463 3.918951 3.537076 8.146967 4.487900 46 H 2.767501 4.802512 4.192122 8.574527 5.087119 47 H 2.691466 4.483708 4.393809 9.427062 5.577741 48 H 3.436175 5.707918 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939987 6.727496 27 C 8.712157 9.622841 9.383104 8.163008 7.075877 28 C 10.095534 11.006748 10.743112 9.501255 8.437993 29 C 10.854739 11.865671 11.728576 10.541311 9.396688 30 C 10.334804 11.445417 11.470924 10.378065 9.144924 31 C 8.979954 10.114075 10.200403 9.159576 7.895182 32 H 7.863290 8.312587 8.054154 7.301076 6.793810 33 H 9.097813 10.059923 10.117569 9.212720 8.157623 34 H 5.122241 6.015262 5.862929 4.746637 3.557313 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288880 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690713 7.419062 6.433214 42 H 11.932231 12.932257 12.766458 11.558665 10.435718 43 H 11.063360 12.226204 12.334885 11.287920 10.022109 44 H 7.104920 8.264795 8.581042 7.804140 6.566953 45 H 5.426153 6.531047 6.836349 6.118661 4.925817 46 H 6.444849 7.430747 7.308462 6.149035 4.919362 47 H 6.777239 7.931294 8.083848 7.115989 5.805093 48 H 7.833632 8.935938 8.936116 7.822009 6.540069 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657084 6.495049 7.264917 7.268803 33 H 3.144000 3.636071 4.050609 4.069365 3.624407 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343103 9.152540 10.522686 11.167980 10.523670 38 H 10.065121 10.645786 12.031855 12.861333 12.395026 39 H 8.165862 8.204622 9.489127 10.621768 10.600065 40 H 5.909451 6.141773 7.481203 8.488848 8.328934 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323530 3.655206 4.737288 5.442464 5.225144 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436906 4.969702 4.928090 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853700 8.695375 8.562213 5.242912 5.204745 37 H 9.145805 8.313556 9.276306 5.649048 6.816201 38 H 11.047819 9.062188 10.901346 7.037910 8.943673 39 H 9.458323 7.363603 9.485146 5.033726 8.086499 40 H 7.138353 6.440929 7.567587 2.774453 5.629782 41 H 3.369232 5.303936 4.179176 3.168277 4.521699 42 H 3.390745 8.052883 4.836588 6.932971 6.062350 43 H 2.135914 8.060530 4.146367 6.558652 4.573266 44 H 2.800121 5.152982 2.699873 3.637906 2.572081 45 H 4.103608 4.586087 3.797627 2.551768 3.016620 46 H 4.248952 7.402226 6.237025 2.666753 3.062500 47 H 4.430938 8.585878 6.843245 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816852 10.106215 7.359005 5.454658 42 H 11.094027 12.251226 13.933185 11.597900 9.507649 43 H 9.722775 11.168851 13.144512 11.562296 9.247847 44 H 6.042583 7.113395 9.072096 8.320254 6.123791 45 H 4.824915 5.522137 7.348643 6.693046 4.614311 46 H 5.813767 6.882156 8.457145 6.374389 4.037639 47 H 5.373992 6.966366 8.862337 7.533041 5.145558 48 H 6.703999 8.113987 9.926097 8.087167 5.701090 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397846 6.060034 4.768067 4.402618 47 H 4.898590 6.877921 5.989142 4.920125 4.819583 48 H 3.556895 5.136202 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716815576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000023 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2601 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 1517. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000000797 -0.000000622 2 9 0.000000015 0.000000010 -0.000000032 3 9 0.000000764 0.000001227 0.000000494 4 8 0.000000151 0.000000267 0.000000197 5 7 -0.000000404 0.000000013 0.000000651 6 7 -0.000000591 0.000000331 0.000000602 7 7 -0.000000414 0.000000488 0.000001144 8 7 0.000000060 -0.000000281 -0.000000393 9 7 -0.000000371 -0.000000368 -0.000000126 10 6 -0.000000625 0.000000526 0.000000892 11 6 -0.000000494 0.000000440 0.000000800 12 6 -0.000000236 0.000000050 0.000000240 13 6 0.000000115 0.000000033 0.000000030 14 6 0.000000197 -0.000000108 -0.000000298 15 6 0.000000592 0.000000029 -0.000000500 16 6 0.000000098 -0.000000412 -0.000000370 17 6 -0.000000330 -0.000000857 -0.000000564 18 6 -0.000000155 -0.000000516 -0.000000552 19 6 -0.000000253 -0.000000466 -0.000000108 20 6 -0.000000177 -0.000000562 -0.000000268 21 6 -0.000000414 -0.000000799 -0.000000353 22 6 -0.000000489 -0.000000755 -0.000000341 23 6 -0.000000248 -0.000000474 -0.000000197 24 6 0.000000022 -0.000000218 -0.000000156 25 6 0.000000016 -0.000000234 -0.000000309 26 6 0.000000231 0.000000403 0.000000129 27 6 0.000000450 0.000000690 0.000000266 28 6 0.000000645 0.000000900 0.000000324 29 6 0.000000539 0.000000853 0.000000316 30 6 0.000000377 0.000000520 0.000000168 31 6 0.000000277 0.000000272 0.000000066 32 1 -0.000000748 0.000000535 0.000001120 33 1 -0.000000441 0.000000434 0.000000653 34 1 0.000000139 0.000000162 -0.000000063 35 1 0.000000146 -0.000000257 -0.000000369 36 1 -0.000000322 -0.000001092 -0.000000757 37 1 -0.000000533 -0.000001031 -0.000000512 38 1 -0.000000610 -0.000000968 -0.000000377 39 1 0.000000119 0.000000022 -0.000000077 40 1 0.000000177 -0.000000033 -0.000000209 41 1 0.000000491 0.000000762 0.000000305 42 1 0.000000683 0.000001021 0.000000370 43 1 0.000000337 0.000000449 0.000000128 44 1 -0.000000366 -0.000000113 0.000000178 45 1 -0.000000403 -0.000000226 0.000000146 46 1 0.000000675 0.000000134 -0.000000449 47 1 0.000000678 -0.000000173 -0.000000752 48 1 0.000000717 0.000000169 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000484 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 0.000000027 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 36 DE= 9.09D-13 DEPred=-5.93D-11 R=-1.53D-02 Trust test=-1.53D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00238 0.00307 0.00356 0.00747 Eigenvalues --- 0.00836 0.00961 0.01372 0.01553 0.01629 Eigenvalues --- 0.01793 0.01875 0.02016 0.02058 0.02068 Eigenvalues --- 0.02129 0.02138 0.02167 0.02175 0.02182 Eigenvalues --- 0.02191 0.02203 0.02207 0.02218 0.02229 Eigenvalues --- 0.02235 0.02252 0.02259 0.02268 0.02379 Eigenvalues --- 0.02433 0.02478 0.02896 0.03148 0.04452 Eigenvalues --- 0.04692 0.04856 0.05180 0.05355 0.05550 Eigenvalues --- 0.05616 0.05921 0.06523 0.06658 0.07189 Eigenvalues --- 0.07339 0.08315 0.08752 0.09654 0.12734 Eigenvalues --- 0.14894 0.15485 0.15832 0.15901 0.15932 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16014 0.16086 0.16146 0.16716 0.18694 Eigenvalues --- 0.19033 0.19654 0.20885 0.21830 0.22016 Eigenvalues --- 0.22182 0.22752 0.22944 0.23441 0.23662 Eigenvalues --- 0.23988 0.24321 0.24730 0.24895 0.24976 Eigenvalues --- 0.25083 0.25133 0.25174 0.25830 0.26598 Eigenvalues --- 0.27846 0.29043 0.29757 0.30232 0.31425 Eigenvalues --- 0.32256 0.33361 0.33703 0.34444 0.34524 Eigenvalues --- 0.34600 0.34697 0.34805 0.34973 0.35328 Eigenvalues --- 0.35415 0.35453 0.35462 0.35491 0.35497 Eigenvalues --- 0.35682 0.35906 0.35968 0.36127 0.36230 Eigenvalues --- 0.38634 0.39525 0.41221 0.41801 0.42354 Eigenvalues --- 0.43130 0.44348 0.45380 0.45709 0.46512 Eigenvalues --- 0.46757 0.46894 0.47254 0.47337 0.47720 Eigenvalues --- 0.47981 0.48137 0.49653 0.50502 0.52228 Eigenvalues --- 0.53384 0.54036 0.55098 0.55945 0.59300 Eigenvalues --- 0.63037 0.66710 1.26103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.68485135D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83050 0.16950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 -0.00000 0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61823 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.707795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690075 2 9 0 -2.017276 10.804808 2.789889 3 9 0 2.371010 9.380271 -0.060161 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114042 11.201011 5.099612 6 7 0 2.097950 10.929541 5.983440 7 7 0 2.721438 12.601896 4.591106 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759694 4.203459 11.983766 10 6 0 3.035327 11.794268 5.636917 11 6 0 1.504555 12.195387 4.278945 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280768 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978834 4.687718 11.271182 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106636 6.377031 10.065282 22 6 0 0.822412 5.801231 10.916235 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265173 5.349608 9.018681 25 6 0 1.326809 5.924778 8.175838 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284509 9.731898 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978303 11.847459 6.164134 33 1 0 0.877830 12.587126 3.489888 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212018 8.965310 4.135451 36 1 0 -2.731225 7.072860 8.956077 37 1 0 -1.014808 6.796860 10.485658 38 1 0 0.635272 5.758244 11.983825 39 1 0 3.189856 4.949289 8.616832 40 1 0 1.514948 5.971742 7.109120 41 1 0 1.957078 8.698089 2.405424 42 1 0 0.430826 10.827305 -0.992945 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937899 11.093218 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468141 6.498720 3.631730 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614118 2.839498 0.000000 6 N 5.901498 5.210510 6.244991 3.094268 1.350156 7 N 7.622773 5.378599 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351333 12.707422 13.182716 9.039074 10.166454 10 C 7.187355 5.883315 6.222973 4.058811 2.081342 11 C 6.600510 4.068697 5.244375 3.787529 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279610 8.003520 9.164535 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728522 10.848170 6.091725 7.029845 22 C 6.076025 9.956761 11.648560 6.980422 7.942025 23 C 6.766864 10.229108 11.236554 6.788435 7.994260 24 C 6.296975 9.321825 9.933922 5.631894 7.136043 25 C 4.981518 8.000378 8.992356 4.493158 6.111225 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964631 6.958421 6.885656 4.787619 3.123314 33 H 6.800495 3.471066 5.011622 4.268145 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055389 6.833742 37 H 4.426247 8.734612 11.373305 6.590907 7.275853 38 H 6.774121 10.818146 12.696042 8.001199 8.788932 39 H 7.122381 9.764967 9.777235 5.820653 7.467521 40 H 4.923665 7.381794 7.984328 3.644905 5.616413 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161944 2.314434 6.137411 3.360147 2.074142 45 H 3.484483 3.837615 6.773776 2.732959 2.039984 46 H 4.214183 4.653053 5.476693 2.616752 5.173927 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165451 11.236687 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921068 0.000000 11 C 2.204493 1.320416 5.658968 11.327879 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304729 4.413362 2.976943 10.026384 4.294693 14 C 4.604097 5.899598 2.479499 10.055603 5.724803 15 C 5.738565 6.934629 3.173100 10.363784 6.782664 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991110 8.019429 2.306489 7.761470 7.307838 18 C 5.207077 7.343683 1.378452 6.864030 6.510034 19 C 8.227790 10.359723 6.488554 1.162767 9.069244 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499768 8.758627 3.732143 4.832547 7.669994 22 C 7.229040 9.479588 4.877442 3.510004 8.287622 23 C 7.167878 9.369245 5.090806 2.592462 8.130405 24 C 6.354235 8.509246 4.251785 3.512689 7.318682 25 C 5.518055 7.705790 2.870711 4.835513 6.619371 26 C 4.054985 4.392935 4.434673 11.366152 4.686270 27 C 4.436880 4.494138 5.194003 11.538952 4.815104 28 C 5.530643 5.086085 6.543593 12.854688 5.677275 29 C 6.223360 5.561149 7.216237 13.942408 6.358497 30 C 5.958090 5.475223 6.695391 13.809965 6.260966 31 C 4.942630 4.912749 5.369342 12.587755 5.475559 32 H 2.100226 2.150186 6.322116 9.609716 1.081661 33 H 3.233278 2.147509 6.161333 12.277500 3.145338 34 H 3.209970 4.980007 1.939926 8.177891 4.338836 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908128 3.349940 7.715724 8.158532 37 H 6.858446 9.077649 4.072216 5.636127 8.055307 38 H 8.055208 10.287855 5.836287 3.489896 9.081690 39 H 6.624985 8.659577 4.892237 3.495314 7.467095 40 H 5.117306 7.194091 2.523076 5.650477 6.195219 41 H 4.219173 4.538850 4.937980 10.732929 4.603422 42 H 7.173541 6.291081 8.289605 14.944957 7.188429 43 H 6.753641 6.154181 7.454869 14.720713 7.032653 44 H 3.256412 3.964567 4.097183 10.995525 4.117109 45 H 2.506690 4.183898 2.765153 9.239664 3.738894 46 H 5.634496 6.952882 2.992055 9.638430 6.658670 47 H 6.632909 7.925447 3.468263 10.536384 7.740584 48 H 6.093633 6.953548 4.180966 11.328253 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788191 4.820247 3.915466 4.674636 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364843 8.981352 8.941569 8.924032 9.262675 20 C 7.375868 5.370804 5.290337 4.935095 5.478711 21 C 8.362470 6.411690 6.534263 6.147634 6.770245 22 C 9.241438 7.494049 7.602560 7.346153 7.885110 23 C 9.245742 7.690041 7.640430 7.546369 7.933469 24 C 8.361120 6.846782 6.609622 6.600960 6.870148 25 C 7.384979 5.646639 5.353180 5.238645 5.560284 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722366 3.583840 2.533580 3.623593 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660694 29 C 4.718086 5.085876 4.353233 5.125937 5.099411 30 C 4.397961 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581321 4.878675 5.915728 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127588 5.746484 5.879531 4.951717 5.673784 37 H 8.603173 6.560212 6.823125 6.313144 7.049165 38 H 10.077582 8.354357 8.563928 8.277703 8.864931 39 H 8.611820 7.306295 6.952693 7.077456 7.211572 40 H 6.836941 5.159951 4.636925 4.613519 4.786611 41 H 3.993239 3.821020 2.723372 3.863664 3.820092 42 H 5.551339 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079349 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453808 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896110 7.011012 8.851144 7.099592 33 H 5.736691 7.635854 7.223044 11.285539 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392248 5.150906 5.019928 9.901023 6.141742 45 H 2.548463 3.918955 3.537078 8.146965 4.487901 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691465 4.483705 4.393809 9.427066 5.577743 48 H 3.436175 5.707916 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727492 27 C 8.712159 9.622842 9.383102 8.163004 7.075872 28 C 10.095536 11.006749 10.743110 9.501251 8.437988 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445419 11.470922 10.378061 9.144920 31 C 8.979956 10.114076 10.200401 9.159572 7.895178 32 H 7.863286 8.312579 8.054135 7.301049 6.793786 33 H 9.097817 10.059924 10.117561 9.212705 8.157610 34 H 5.122243 6.015264 5.862927 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419057 6.433208 42 H 11.932233 12.932258 12.766457 11.558660 10.435714 43 H 11.063363 12.226206 12.334883 11.287917 10.022105 44 H 7.104927 8.264800 8.581041 7.804135 6.566949 45 H 5.426159 6.531051 6.836348 6.118655 4.925810 46 H 6.444850 7.430749 7.308466 6.149041 4.919367 47 H 6.777238 7.931295 8.083852 7.115995 5.805099 48 H 7.833633 8.935939 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495057 7.264925 7.268810 33 H 3.143998 3.636066 4.050604 4.069363 3.624409 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343109 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645789 12.031857 12.861336 12.395030 39 H 8.165855 8.204614 9.489120 10.621761 10.600059 40 H 5.909443 6.141765 7.481195 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436905 4.969698 4.928085 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853702 8.695373 8.562221 5.242912 5.204745 37 H 9.145811 8.313560 9.276317 5.649053 6.816202 38 H 11.047822 9.062185 10.901351 7.037913 8.943674 39 H 9.458317 7.363567 9.485124 5.033720 8.086497 40 H 7.138346 6.440897 7.567567 2.774443 5.629780 41 H 3.369232 5.303940 4.179169 3.168277 4.521699 42 H 3.390745 8.052893 4.836586 6.932971 6.062351 43 H 2.135914 8.060538 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699875 3.637906 2.572083 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402225 6.237022 2.666755 3.062500 47 H 4.430937 8.585877 6.843245 3.901288 2.516596 48 H 3.068134 7.892713 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816856 10.106217 7.358997 5.454649 42 H 11.094028 12.251231 13.933188 11.597893 9.507642 43 H 9.722777 11.168856 13.144515 11.562290 9.247841 44 H 6.042591 7.113407 9.072104 8.320244 6.123782 45 H 4.824919 5.522147 7.348649 6.693037 4.614300 46 H 5.813764 6.882155 8.457146 6.374396 4.037647 47 H 5.373989 6.966362 8.862336 7.533050 5.145567 48 H 6.703997 8.113986 9.926098 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136201 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717594973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2588 457. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2522 512. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000771 -0.000000666 2 9 0.000000050 -0.000000011 -0.000000055 3 9 0.000000793 0.000001221 0.000000472 4 8 0.000000180 0.000000298 0.000000096 5 7 -0.000000408 0.000000353 0.000000541 6 7 -0.000000472 0.000000108 0.000000679 7 7 -0.000000711 0.000000632 0.000001032 8 7 0.000000024 -0.000000335 -0.000000271 9 7 -0.000000295 -0.000000431 -0.000000055 10 6 -0.000000622 0.000000437 0.000000990 11 6 -0.000000427 0.000000318 0.000000669 12 6 -0.000000320 -0.000000038 0.000000237 13 6 0.000000095 0.000000181 0.000000034 14 6 0.000000225 -0.000000130 -0.000000312 15 6 0.000000595 0.000000002 -0.000000516 16 6 0.000000034 -0.000000349 -0.000000429 17 6 -0.000000173 -0.000000847 -0.000000644 18 6 -0.000000103 -0.000000590 -0.000000390 19 6 -0.000000422 -0.000000349 -0.000000257 20 6 -0.000000165 -0.000000535 -0.000000381 21 6 -0.000000386 -0.000000786 -0.000000433 22 6 -0.000000345 -0.000000796 -0.000000353 23 6 -0.000000245 -0.000000476 -0.000000210 24 6 -0.000000073 -0.000000206 -0.000000116 25 6 0.000000018 -0.000000271 -0.000000192 26 6 0.000000285 0.000000367 0.000000131 27 6 0.000000452 0.000000698 0.000000260 28 6 0.000000578 0.000000923 0.000000372 29 6 0.000000573 0.000000837 0.000000301 30 6 0.000000378 0.000000522 0.000000161 31 6 0.000000221 0.000000303 0.000000102 32 1 -0.000000695 0.000000544 0.000001149 33 1 -0.000000357 0.000000381 0.000000768 34 1 0.000000116 0.000000113 0.000000036 35 1 0.000000149 -0.000000255 -0.000000362 36 1 -0.000000330 -0.000001099 -0.000000734 37 1 -0.000000553 -0.000001005 -0.000000492 38 1 -0.000000614 -0.000000947 -0.000000392 39 1 0.000000076 0.000000019 -0.000000067 40 1 0.000000166 -0.000000051 -0.000000195 41 1 0.000000487 0.000000768 0.000000299 42 1 0.000000682 0.000001019 0.000000377 43 1 0.000000336 0.000000445 0.000000132 44 1 -0.000000337 -0.000000142 0.000000189 45 1 -0.000000399 -0.000000202 0.000000152 46 1 0.000000672 0.000000140 -0.000000451 47 1 0.000000671 -0.000000177 -0.000000751 48 1 0.000000718 0.000000170 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000024 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 37 DE= -4.05D-11 DEPred=-2.71D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00252 0.00309 0.00357 0.00736 Eigenvalues --- 0.00814 0.00960 0.01379 0.01542 0.01621 Eigenvalues --- 0.01793 0.01873 0.02013 0.02058 0.02067 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02182 Eigenvalues --- 0.02188 0.02203 0.02208 0.02216 0.02229 Eigenvalues --- 0.02235 0.02252 0.02259 0.02267 0.02377 Eigenvalues --- 0.02424 0.02479 0.02893 0.03142 0.04437 Eigenvalues --- 0.04676 0.04855 0.05184 0.05339 0.05554 Eigenvalues --- 0.05612 0.05909 0.06517 0.06647 0.07152 Eigenvalues --- 0.07293 0.08313 0.08768 0.09642 0.12729 Eigenvalues --- 0.14926 0.15438 0.15844 0.15859 0.15928 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16012 0.16085 0.16136 0.16725 0.18653 Eigenvalues --- 0.19078 0.19373 0.20932 0.21889 0.21932 Eigenvalues --- 0.22166 0.22850 0.22951 0.23434 0.23654 Eigenvalues --- 0.23995 0.24034 0.24704 0.24895 0.24982 Eigenvalues --- 0.25087 0.25106 0.25174 0.25826 0.26544 Eigenvalues --- 0.27788 0.29067 0.29715 0.30182 0.31361 Eigenvalues --- 0.32185 0.33359 0.33831 0.34443 0.34525 Eigenvalues --- 0.34595 0.34694 0.34806 0.34969 0.35328 Eigenvalues --- 0.35415 0.35456 0.35461 0.35488 0.35496 Eigenvalues --- 0.35680 0.35885 0.35968 0.36131 0.36261 Eigenvalues --- 0.38618 0.39557 0.41152 0.41777 0.42334 Eigenvalues --- 0.43085 0.44343 0.45374 0.45520 0.46494 Eigenvalues --- 0.46713 0.46898 0.47230 0.47373 0.47719 Eigenvalues --- 0.47971 0.48154 0.49555 0.50488 0.52225 Eigenvalues --- 0.53216 0.53980 0.54935 0.56020 0.59227 Eigenvalues --- 0.62855 0.66588 1.26114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.11600205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28599466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000023 0.000004 NO Predicted change in Energy=-5.826578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976567 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435274 4.457244 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097947 10.929553 5.983433 7 7 0 2.721414 12.601920 4.591106 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203435 11.983764 10 6 0 3.035315 11.794290 5.636910 11 6 0 1.504534 12.195403 4.278947 12 6 0 -0.112847 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372332 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280779 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978826 4.687699 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377063 10.065286 22 6 0 0.822427 5.801258 10.916238 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349561 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509840 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847486 6.164124 33 1 0 0.877801 12.587140 3.489894 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731218 7.072875 8.956082 37 1 0 -1.014774 6.796924 10.485664 38 1 0 0.635300 5.758298 11.983832 39 1 0 3.189820 4.949210 8.616823 40 1 0 1.514917 5.971674 7.109111 41 1 0 1.957087 8.698098 2.405428 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093212 4.816803 45 1 0 -0.267782 10.114798 6.135104 46 1 0 -0.468126 6.498716 3.631735 47 1 0 -2.243971 6.499161 3.635057 48 1 0 -1.360425 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911128 5.614116 2.839501 0.000000 6 N 5.901491 5.210506 6.244980 3.094266 1.350156 7 N 7.622760 5.378590 5.668860 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166475 10 C 7.187347 5.883309 6.222965 4.058815 2.081342 11 C 6.600494 4.068689 5.244379 3.787537 1.347138 12 C 4.086377 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333316 9.534109 4.991319 5.910094 18 C 2.544037 6.352748 8.790161 4.090194 5.328091 19 C 8.191612 11.589319 12.279615 8.003524 9.164554 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728511 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648553 6.980414 7.942016 23 C 6.766862 10.229110 11.236557 6.788439 7.994276 24 C 6.296973 9.321837 9.933936 5.631910 7.136085 25 C 4.981516 8.000390 8.992370 4.493176 6.111266 26 C 5.262793 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964625 6.958415 6.885643 4.787622 3.123314 33 H 6.800476 3.471056 5.011636 4.268155 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055387 6.833732 37 H 4.426248 8.734591 11.373287 6.590886 7.275812 38 H 6.774122 10.818132 12.696029 8.001186 8.788908 39 H 7.122378 9.764988 9.777259 5.820680 7.467583 40 H 4.923662 7.381816 7.984354 3.644941 5.616480 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161924 2.314435 6.137414 3.360147 2.074141 45 H 3.484471 3.837619 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173929 47 H 3.468741 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414139 0.000000 9 N 9.165479 11.236724 7.634363 0.000000 10 C 1.321554 1.358127 5.708960 9.921106 0.000000 11 C 2.204493 1.320416 5.658977 11.327906 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304727 4.413365 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019422 2.306489 7.761468 7.307836 18 C 5.207084 7.343688 1.378451 6.864030 6.510042 19 C 8.227816 10.359756 6.488553 1.162767 9.069279 20 C 5.596151 7.837635 2.462670 5.394483 6.811161 21 C 6.499754 8.758611 3.732140 4.832547 7.669981 22 C 7.229034 9.479582 4.877439 3.510004 8.287618 23 C 7.167901 9.369274 5.090806 2.592462 8.130436 24 C 6.354287 8.509305 4.251787 3.512689 7.318744 25 C 5.518106 7.705844 2.870714 4.835513 6.619430 26 C 4.054978 4.392934 4.434675 11.366156 4.686265 27 C 4.436871 4.494139 5.194004 11.538957 4.815098 28 C 5.530632 5.086084 6.543594 12.854693 5.677267 29 C 6.223350 5.561143 7.216237 13.942412 6.358487 30 C 5.958082 5.475215 6.695392 13.809970 6.260957 31 C 4.942624 4.912743 5.369343 12.587759 5.475552 32 H 2.100226 2.150186 6.322132 9.609762 1.081661 33 H 3.233278 2.147509 6.161339 12.277523 3.145338 34 H 3.209975 4.980019 1.939928 8.177894 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857947 8.908117 3.349940 7.715720 8.158526 37 H 6.858407 9.077605 4.072210 5.636128 8.055265 38 H 8.055186 10.287830 5.836283 3.489896 9.081668 39 H 6.625061 8.659664 4.892241 3.495313 7.467186 40 H 5.117385 7.194175 2.523082 5.650477 6.195308 41 H 4.219164 4.538856 4.937982 10.732934 4.603418 42 H 7.173531 6.291075 8.289605 14.944961 7.188417 43 H 6.753634 6.154170 7.454869 14.720717 7.032642 44 H 3.256412 3.964565 4.097182 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952889 2.992047 9.638417 6.658673 47 H 6.632910 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208050 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388018 4.275553 3.671816 4.348052 19 C 10.364867 8.981360 8.941572 8.924031 9.262666 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411671 6.534252 6.147629 6.770245 22 C 9.241428 7.494036 7.602552 7.346150 7.885108 23 C 9.245762 7.690047 7.640433 7.546368 7.933461 24 C 8.361167 6.846806 6.609637 6.600961 6.870135 25 C 7.385024 5.646665 5.353196 5.238648 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085877 4.353233 5.125937 5.099413 30 C 4.397956 4.398238 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878674 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746472 5.879527 4.951718 5.673790 37 H 8.603129 6.560175 6.823103 6.313137 7.049169 38 H 10.077557 8.354334 8.563914 8.277698 8.864932 39 H 8.611891 7.306334 6.952716 7.077460 7.211555 40 H 6.837012 5.159997 4.636955 4.613524 4.786592 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437070 6.177025 6.063774 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896110 7.011023 8.851187 7.099612 33 H 5.736688 7.635841 7.223043 11.285560 8.081094 34 H 2.449662 4.201275 3.186524 7.115455 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392242 5.150890 5.019920 9.901029 6.141739 45 H 2.548462 3.918944 3.537074 8.146971 4.487901 46 H 2.767501 4.802514 4.192119 8.574519 5.087114 47 H 2.691467 4.483713 4.393809 9.427056 5.577739 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383106 8.163018 7.075887 28 C 10.095526 11.006742 10.743114 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863275 8.312578 8.054172 7.301120 6.793851 33 H 9.097797 10.059913 10.117578 9.212747 8.157649 34 H 5.122234 6.015257 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274952 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061624 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558674 10.435727 43 H 11.063353 12.226198 12.334886 11.287929 10.022117 44 H 7.104905 8.264785 8.581044 7.804155 6.566969 45 H 5.426137 6.531036 6.836352 6.118678 4.925836 46 H 6.444848 7.430745 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083843 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657081 6.495045 7.264913 7.268799 33 H 3.144003 3.636077 4.050615 4.069369 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645776 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969707 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695370 8.562204 5.242911 5.204746 37 H 9.145790 8.313519 9.276273 5.649034 6.816195 38 H 11.047808 9.062165 10.901325 7.037901 8.943670 39 H 9.458339 7.363670 9.485188 5.033743 8.086503 40 H 7.138370 6.440992 7.567630 2.774479 5.629787 41 H 3.369232 5.303933 4.179183 3.168276 4.521699 42 H 3.390745 8.052878 4.836592 6.932970 6.062349 43 H 2.135914 8.060526 4.146366 6.558652 4.573265 44 H 2.800123 5.152982 2.699872 3.637906 2.572081 45 H 4.103609 4.586087 3.797627 2.551769 3.016623 46 H 4.248954 7.402227 6.237030 2.666749 3.062500 47 H 4.430938 8.585879 6.843246 3.901285 2.516595 48 H 3.068137 7.892710 5.739317 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106205 7.359023 5.454680 42 H 11.094026 12.251212 13.933175 11.597916 9.507665 43 H 9.722772 11.168836 13.144501 11.562311 9.247862 44 H 6.042574 7.113367 9.072078 8.320279 6.123820 45 H 4.824907 5.522107 7.348624 6.693073 4.614344 46 H 5.813769 6.882158 8.457145 6.374374 4.037620 47 H 5.373999 6.966377 8.862344 7.533022 5.145535 48 H 6.704003 8.113988 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819584 48 H 3.556893 5.136203 4.548397 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715492397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000011 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000000786 -0.000000606 2 9 0.000000050 -0.000000003 -0.000000039 3 9 0.000000780 0.000001219 0.000000478 4 8 0.000000224 0.000000309 0.000000039 5 7 -0.000000315 -0.000000007 0.000000693 6 7 -0.000000681 0.000000440 0.000000534 7 7 -0.000000312 0.000000592 0.000001021 8 7 -0.000000035 -0.000000265 -0.000000339 9 7 -0.000000356 -0.000000382 -0.000000106 10 6 -0.000000629 0.000000376 0.000001024 11 6 -0.000000666 0.000000346 0.000000862 12 6 -0.000000195 0.000000057 0.000000202 13 6 0.000000068 0.000000082 0.000000030 14 6 0.000000220 -0.000000151 -0.000000369 15 6 0.000000585 0.000000013 -0.000000489 16 6 0.000000182 -0.000000446 -0.000000300 17 6 -0.000000229 -0.000000855 -0.000000621 18 6 -0.000000094 -0.000000550 -0.000000529 19 6 -0.000000334 -0.000000414 -0.000000188 20 6 -0.000000186 -0.000000532 -0.000000368 21 6 -0.000000380 -0.000000838 -0.000000349 22 6 -0.000000428 -0.000000770 -0.000000377 23 6 -0.000000226 -0.000000484 -0.000000171 24 6 -0.000000010 -0.000000220 -0.000000075 25 6 -0.000000002 -0.000000201 -0.000000277 26 6 0.000000257 0.000000363 0.000000137 27 6 0.000000452 0.000000694 0.000000284 28 6 0.000000610 0.000000924 0.000000330 29 6 0.000000583 0.000000825 0.000000304 30 6 0.000000353 0.000000534 0.000000190 31 6 0.000000218 0.000000303 0.000000074 32 1 -0.000000704 0.000000556 0.000001120 33 1 -0.000000430 0.000000447 0.000000665 34 1 0.000000090 0.000000107 0.000000092 35 1 0.000000141 -0.000000225 -0.000000359 36 1 -0.000000362 -0.000001076 -0.000000755 37 1 -0.000000543 -0.000001055 -0.000000500 38 1 -0.000000623 -0.000000970 -0.000000407 39 1 0.000000103 0.000000045 -0.000000083 40 1 0.000000193 -0.000000041 -0.000000184 41 1 0.000000480 0.000000759 0.000000304 42 1 0.000000684 0.000001023 0.000000369 43 1 0.000000341 0.000000449 0.000000123 44 1 -0.000000371 -0.000000126 0.000000185 45 1 -0.000000398 -0.000000216 0.000000098 46 1 0.000000672 0.000000149 -0.000000450 47 1 0.000000669 -0.000000182 -0.000000755 48 1 0.000000712 0.000000180 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000037 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 38 DE= -9.55D-12 DEPred=-5.83D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00179 0.00243 0.00306 0.00357 0.00745 Eigenvalues --- 0.00832 0.00962 0.01368 0.01557 0.01629 Eigenvalues --- 0.01793 0.01875 0.02015 0.02058 0.02068 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02181 Eigenvalues --- 0.02190 0.02203 0.02208 0.02217 0.02229 Eigenvalues --- 0.02235 0.02252 0.02259 0.02268 0.02379 Eigenvalues --- 0.02436 0.02478 0.02905 0.03146 0.04432 Eigenvalues --- 0.04693 0.04854 0.05186 0.05362 0.05554 Eigenvalues --- 0.05615 0.05931 0.06521 0.06683 0.07181 Eigenvalues --- 0.07351 0.08316 0.08776 0.09644 0.12740 Eigenvalues --- 0.14962 0.15494 0.15837 0.15893 0.15931 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16012 0.16090 0.16139 0.16723 0.18709 Eigenvalues --- 0.19068 0.19628 0.20897 0.21915 0.21986 Eigenvalues --- 0.22172 0.22845 0.22945 0.23443 0.23671 Eigenvalues --- 0.23993 0.24280 0.24731 0.24897 0.24973 Eigenvalues --- 0.25089 0.25145 0.25172 0.25832 0.26582 Eigenvalues --- 0.27849 0.29064 0.29775 0.30264 0.31449 Eigenvalues --- 0.32272 0.33350 0.33778 0.34447 0.34526 Eigenvalues --- 0.34597 0.34688 0.34805 0.34998 0.35328 Eigenvalues --- 0.35415 0.35459 0.35462 0.35492 0.35497 Eigenvalues --- 0.35683 0.35913 0.35970 0.36155 0.36246 Eigenvalues --- 0.38644 0.39598 0.41081 0.41736 0.42358 Eigenvalues --- 0.43161 0.44354 0.45382 0.45810 0.46538 Eigenvalues --- 0.46760 0.46900 0.47232 0.47372 0.47758 Eigenvalues --- 0.47985 0.48164 0.49695 0.50555 0.52219 Eigenvalues --- 0.53387 0.54099 0.55115 0.56042 0.59316 Eigenvalues --- 0.63128 0.66836 1.26099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.06311585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79001707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24744 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11717 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00001 -0.00001 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 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0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.697061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962517 7.976540 6.690072 2 9 0 -2.017274 10.804821 2.789893 3 9 0 2.370991 9.380248 -0.060172 4 8 0 1.086103 8.435266 4.457237 5 7 0 1.114059 11.201000 5.099613 6 7 0 2.097953 10.929527 5.983454 7 7 0 2.721478 12.601860 4.591111 8 7 0 -0.484292 7.381172 6.490654 9 7 0 3.759710 4.203495 11.983769 10 6 0 3.035345 11.794239 5.636933 11 6 0 1.504593 12.195364 4.278940 12 6 0 -0.112836 10.439037 5.104446 13 6 0 -0.055275 9.197292 4.171208 14 6 0 -1.348782 8.336843 4.372337 15 6 0 -1.355712 7.109386 3.451679 16 6 0 -1.468515 7.891459 5.803972 17 6 0 -2.181143 7.280750 8.049662 18 6 0 -0.860613 7.035202 7.770816 19 6 0 2.978846 4.687747 11.271183 20 6 0 0.126608 6.441843 8.683644 21 6 0 -0.106664 6.376980 10.065276 22 6 0 0.822389 5.801188 10.916228 23 6 0 2.016681 5.281597 10.396192 24 6 0 2.265206 5.349683 9.018689 25 6 0 1.326837 5.924843 8.175846 26 6 0 0.059169 9.650887 2.719798 27 6 0 1.176773 9.302207 1.959856 28 6 0 1.284496 9.731884 0.645645 29 6 0 0.311460 10.509832 0.036794 30 6 0 -0.808053 10.865460 0.782487 31 6 0 -0.913197 10.435057 2.095242 32 1 0 3.978316 11.847423 6.164160 33 1 0 0.877881 12.587101 3.489872 34 1 0 0.930472 8.013149 5.323457 35 1 0 -2.212022 8.965327 4.135460 36 1 0 -2.731237 7.072833 8.956068 37 1 0 -1.014861 6.796757 10.485647 38 1 0 0.635227 5.758157 11.983813 39 1 0 3.189913 4.949412 8.616846 40 1 0 1.514997 5.971849 7.109134 41 1 0 1.957064 8.698073 2.405416 42 1 0 0.430815 10.827296 -0.992950 43 1 0 -1.601444 11.471659 0.359182 44 1 0 -0.937884 11.093231 4.816796 45 1 0 -0.267780 10.114805 6.135099 46 1 0 -0.468164 6.498727 3.631723 47 1 0 -2.244009 6.499188 3.635064 48 1 0 -1.360469 7.415314 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909588 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646214 4.245678 4.790712 0.000000 5 N 5.435547 3.911140 5.614125 2.839492 0.000000 6 N 5.901508 5.210517 6.245017 3.094272 1.350156 7 N 7.622796 5.378616 5.668867 4.478044 2.191980 8 N 2.556527 5.269444 7.420396 2.777056 4.368158 9 N 9.351333 12.707416 13.182710 9.039067 10.166423 10 C 7.187369 5.883328 6.223000 4.058808 2.081342 11 C 6.600538 4.068713 5.244370 3.787514 1.347138 12 C 4.086414 3.019576 5.827840 2.423105 1.444258 13 C 4.035711 2.888186 4.881068 1.401871 2.498824 14 C 2.847078 3.006979 5.879842 2.438352 3.846805 15 C 3.717657 3.812068 5.601627 2.954922 5.055369 16 C 1.739096 4.227705 7.165646 2.938621 4.256627 17 C 1.715562 6.333332 9.534108 4.991324 5.910119 18 C 2.544037 6.352755 8.790159 4.090194 5.328089 19 C 8.191613 11.589310 12.279604 8.003514 9.164506 20 C 3.984007 7.639902 9.493461 4.770417 6.039032 21 C 4.701753 8.728539 10.848183 6.091742 7.029874 22 C 6.076023 9.956774 11.648571 6.980435 7.942043 23 C 6.766864 10.229105 11.236549 6.788430 7.994236 24 C 6.296977 9.321806 9.933900 5.631869 7.135980 25 C 4.981520 8.000360 8.992334 4.493131 6.111163 26 C 5.262804 2.376571 3.625742 2.356062 3.029713 27 C 6.423866 3.626120 2.347927 2.645132 3.669798 28 C 7.592987 4.080524 1.342497 4.030982 4.693100 29 C 7.835982 3.617952 2.350964 4.944110 5.172429 30 C 6.920053 2.344263 3.608636 4.795567 4.737581 31 C 5.599686 1.355821 4.067471 3.684479 3.704414 32 H 7.964639 6.958434 6.885692 4.787619 3.123314 33 H 6.800530 3.471083 5.011596 4.268125 2.137364 34 H 4.126056 4.785560 5.738251 0.976084 3.200969 35 H 2.840244 2.287404 6.227319 3.355911 4.121971 36 H 2.450492 7.242872 10.613646 6.055393 6.833762 37 H 4.426244 8.734646 11.373334 6.590939 7.275920 38 H 6.774118 10.818167 12.696062 8.001221 8.788972 39 H 7.122384 9.764937 9.777197 5.820613 7.467425 40 H 4.923671 7.381761 7.984288 3.644849 5.616311 41 H 6.563624 4.514595 2.591491 2.244462 3.772797 42 H 8.869630 4.505945 2.593898 5.987967 6.142133 43 H 7.358570 2.554592 4.508891 5.765124 5.469817 44 H 4.161979 2.314433 6.137409 3.360147 2.074143 45 H 3.484505 3.837611 6.773778 2.732961 2.039983 46 H 4.214170 4.653048 5.476683 2.616754 5.173925 47 H 3.468703 4.393654 6.576740 3.938783 5.960584 48 H 4.611228 3.474204 4.883678 3.353699 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417699 6.414109 0.000000 9 N 9.165409 11.236630 7.634363 0.000000 10 C 1.321554 1.358126 5.708926 9.921010 0.000000 11 C 2.204493 1.320416 5.658956 11.327838 2.085245 12 C 2.429162 3.602034 3.377883 10.060005 3.468596 13 C 3.304734 4.413361 2.976941 10.026377 4.294696 14 C 4.604095 5.899597 2.479500 10.055603 5.724802 15 C 5.738568 6.934626 3.173107 10.363798 6.782666 16 C 4.688472 6.419887 1.304078 8.895241 5.961908 17 C 5.991114 8.019443 2.306489 7.761471 7.307844 18 C 5.207067 7.343676 1.378451 6.864031 6.510022 19 C 8.227750 10.359671 6.488553 1.162767 9.069189 20 C 5.596118 7.837600 2.462669 5.394484 6.811119 21 C 6.499791 8.758652 3.732147 4.832546 7.670015 22 C 7.229051 9.479598 4.877445 3.510003 8.287628 23 C 7.167843 9.369202 5.090806 2.592461 8.130358 24 C 6.354155 8.509154 4.251782 3.512689 7.318586 25 C 5.517976 7.705705 2.870706 4.835513 6.619281 26 C 4.054999 4.392942 4.434672 11.366145 4.686284 27 C 4.436900 4.494143 5.194001 11.538946 4.815123 28 C 5.530666 5.086097 6.543592 12.854682 5.677300 29 C 6.223381 5.561167 7.216235 13.942401 6.358523 30 C 5.958107 5.475243 6.695390 13.809959 6.260989 31 C 4.942644 4.912765 5.369341 12.587748 5.475577 32 H 2.100226 2.150186 6.322093 9.609645 1.081661 33 H 3.233277 2.147509 6.161324 12.277463 3.145339 34 H 3.209964 4.979989 1.939923 8.177886 4.338824 35 H 5.084196 6.145845 3.322881 10.951373 6.147522 36 H 6.857959 8.908147 3.349941 7.715729 8.158541 37 H 6.858508 9.077719 4.072224 5.636125 8.055371 38 H 8.055243 10.287893 5.836291 3.489895 9.081725 39 H 6.624870 8.659441 4.892231 3.495316 7.466955 40 H 5.117184 7.193961 2.523067 5.650476 6.195083 41 H 4.219193 4.538848 4.937977 10.732922 4.603437 42 H 7.173564 6.291101 8.289603 14.944950 7.188456 43 H 6.753657 6.154204 7.454868 14.720707 7.032675 44 H 3.256409 3.964571 4.097186 10.995515 4.117109 45 H 2.506684 4.183898 2.765149 9.239654 3.738890 46 H 5.634499 6.952875 2.992065 9.638448 6.658670 47 H 6.632909 7.925446 3.468270 10.536400 7.740583 48 H 6.093640 6.953550 4.180973 11.328267 6.997047 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381306 1.554406 0.000000 14 C 4.799860 2.546128 1.566520 0.000000 15 C 5.893460 3.919561 2.562852 1.534376 0.000000 16 C 5.448733 2.969404 2.523562 1.504088 2.481460 17 C 7.208080 4.788211 4.820254 3.915466 4.674628 18 C 6.664433 4.388029 4.275556 3.671817 4.348054 19 C 10.364806 8.981341 8.941562 8.924032 9.262687 20 C 7.375857 5.370806 5.290336 4.935096 5.478717 21 C 8.362500 6.411722 6.534281 6.147639 6.770244 22 C 9.241454 7.494071 7.602572 7.346158 7.885112 23 C 9.245711 7.690033 7.640425 7.546370 7.933480 24 C 8.361047 6.846745 6.609600 6.600957 6.870168 25 C 7.384910 5.646601 5.353156 5.238641 5.560303 26 C 3.315801 2.517402 1.524939 2.537700 2.999461 27 C 3.722361 3.583842 2.533580 3.623592 3.667080 28 C 4.395225 4.725835 3.809248 4.771638 4.660689 29 C 4.718092 5.085877 4.353233 5.125936 5.099405 30 C 4.397972 4.398237 3.851349 4.424173 4.640324 31 C 3.703097 3.113825 2.564708 3.126883 3.618815 32 H 3.129604 4.454668 5.221581 6.626671 7.632719 33 H 1.081136 2.864010 3.581313 4.878675 5.915721 34 H 4.348741 2.649791 1.923946 2.490865 3.089818 35 H 4.926150 2.741776 2.169480 1.093748 2.155305 36 H 8.127614 5.746507 5.879539 4.951716 5.673773 37 H 8.603244 6.560272 6.823160 6.313155 7.049157 38 H 10.077623 8.354396 8.563950 8.277710 8.864929 39 H 8.611710 7.306236 6.952656 7.077450 7.211598 40 H 6.836830 5.159883 4.636879 4.613511 4.786641 41 H 3.993227 3.821022 2.723371 3.863662 3.820088 42 H 5.551345 6.133885 5.437070 6.177024 6.063766 43 H 5.053288 5.079350 4.700524 5.098659 5.352882 44 H 2.733071 1.091520 2.188691 2.822066 4.231920 45 H 3.303840 1.091503 2.178039 2.727095 4.173354 46 H 6.063194 4.221518 2.782764 2.168563 1.092273 47 H 6.849308 4.714170 3.515362 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723028 3.030340 2.503245 3.718614 1.402687 22 C 5.979351 4.407664 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271598 1.429695 2.802029 24 C 5.543979 4.943486 3.764161 2.453807 2.424597 25 C 4.160211 3.763021 2.486339 3.720303 1.402033 26 C 3.865428 6.248519 5.761996 10.309387 6.772737 27 C 4.874934 7.242073 6.561823 10.547110 7.381995 28 C 6.129810 8.534529 7.914648 11.883443 8.762106 29 C 6.579098 8.991446 8.559318 12.931478 9.557757 30 C 5.873346 8.218719 7.969340 12.748235 9.103310 31 C 4.531329 6.856563 6.616187 11.505541 7.773930 32 H 6.741465 7.896110 7.010995 8.851078 7.099560 33 H 5.736697 7.635881 7.223049 11.285507 8.081082 34 H 2.449661 4.201279 3.186524 7.115447 3.795531 35 H 2.118945 4.261423 4.332148 9.806189 5.702906 36 H 3.492897 1.080466 2.214830 6.607075 2.939327 37 H 4.829312 2.743809 2.729643 4.584178 2.162436 38 H 6.867834 5.072255 4.649486 2.673231 3.408407 39 H 6.186182 5.882607 4.633901 2.675542 3.408173 40 H 3.780171 4.032278 2.685529 4.595044 2.151186 41 H 4.892381 7.140803 6.284263 9.784098 6.917896 42 H 7.643608 10.058287 9.635942 13.949749 10.628321 43 H 6.517763 8.777429 8.669678 13.640832 9.878354 44 H 3.392261 5.150935 5.019941 9.901016 6.141748 45 H 2.548466 3.918976 3.537086 8.146957 4.487903 46 H 2.767502 4.802503 4.192125 8.574548 5.087130 47 H 2.691463 4.483689 4.393808 9.427081 5.577748 48 H 3.436175 5.707909 5.404760 10.243044 6.527617 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043756 9.087582 9.047076 7.939962 6.727470 27 C 8.712175 9.622854 9.383097 8.162981 7.075849 28 C 10.095551 11.006761 10.743106 9.501229 8.437967 29 C 10.854756 11.865684 11.728570 10.541286 9.396664 30 C 10.334822 11.445431 11.470918 10.378042 9.144901 31 C 8.979973 10.114089 10.200397 9.159553 7.895159 32 H 7.863301 8.312579 8.054078 7.300939 6.793686 33 H 9.097850 10.059944 10.117535 9.212639 8.157549 34 H 5.122259 6.015275 5.862923 4.746611 3.557281 35 H 6.804027 8.074542 8.405270 7.547475 6.171935 36 H 2.933077 4.252948 5.274961 5.285604 4.288892 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396010 2.143900 1.084200 41 H 8.265585 9.061641 8.690705 7.419033 6.433183 42 H 11.932248 12.932270 12.766452 11.558640 10.435695 43 H 11.063380 12.226219 12.334880 11.287898 10.022087 44 H 7.104962 8.264826 8.581037 7.804104 6.566918 45 H 5.426194 6.531076 6.836342 6.118620 4.925773 46 H 6.444851 7.430753 7.308481 6.149066 4.919393 47 H 6.777227 7.931289 8.083864 7.116024 5.805129 48 H 7.833634 8.935943 8.936130 7.822031 6.540090 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661105 5.657114 6.495089 7.264957 7.268836 33 H 3.143987 3.636043 4.050583 4.069352 3.624411 34 H 3.196935 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101715 36 H 7.302314 8.318031 9.605197 10.031173 9.213581 37 H 8.343141 9.152576 10.522721 11.168016 10.523707 38 H 10.065146 10.645810 12.031879 12.861357 12.395051 39 H 8.165819 8.204576 9.489083 10.621726 10.600025 40 H 5.909402 6.141722 7.481155 8.488803 8.328892 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980156 4.918408 4.974901 4.042819 45 H 3.462138 4.492182 5.717543 6.138477 5.431927 46 H 3.323522 3.655196 4.737276 5.442453 5.225134 47 H 4.009432 4.729163 5.642455 5.963492 5.409574 48 H 2.667158 3.192810 3.930578 4.238952 3.851446 31 32 33 34 35 31 C 0.000000 32 H 6.517498 0.000000 33 H 3.127979 4.160726 0.000000 34 H 4.436905 4.969687 4.928066 0.000000 35 H 2.830114 7.123369 4.804325 3.491883 0.000000 36 H 7.853710 8.695376 8.562254 5.242916 5.204746 37 H 9.145844 8.313620 9.276391 5.649082 6.816213 38 H 11.047844 9.062216 10.901394 7.037933 8.943680 39 H 9.458284 7.363409 9.485022 5.033683 8.086488 40 H 7.138310 6.440752 7.567466 2.774386 5.629771 41 H 3.369231 5.303963 4.179141 3.168276 4.521698 42 H 3.390745 8.052928 4.836576 6.932970 6.062352 43 H 2.135915 8.060564 4.146381 6.558652 4.573269 44 H 2.800118 5.152981 2.699885 3.637906 2.572086 45 H 4.103605 4.586081 3.797633 2.551770 3.016610 46 H 4.248943 7.402227 6.237007 2.666762 3.062500 47 H 4.430934 8.585876 6.843243 3.901292 2.516597 48 H 3.068127 7.892723 5.739305 3.759902 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315551 0.000000 38 H 4.714732 2.458858 0.000000 39 H 6.299524 4.958348 4.303133 0.000000 40 H 4.759605 4.299011 4.958040 2.474654 0.000000 41 H 8.217823 8.816885 10.106238 7.358956 5.454602 42 H 11.094031 12.251261 13.933210 11.597858 9.507606 43 H 9.722785 11.168889 13.144537 11.562258 9.247809 44 H 6.042623 7.113472 9.072145 8.320192 6.123724 45 H 4.824944 5.522213 7.348691 6.692981 4.614231 46 H 5.813755 6.882148 8.457146 6.374430 4.037687 47 H 5.373970 6.966337 8.862321 7.533091 5.145617 48 H 6.703987 8.113982 9.926099 8.087196 5.701121 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464556 5.974714 4.522592 0.000000 45 H 4.568106 7.197552 6.081195 1.773211 0.000000 46 H 3.496095 6.397834 6.060025 4.768071 4.402620 47 H 4.898586 6.877915 5.989137 4.920131 4.819580 48 H 3.556895 5.136195 4.548386 4.419694 4.734164 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301465 0.0722048 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718861048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000030 -0.000020 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000464 -0.000000732 -0.000000693 2 9 0.000000118 -0.000000072 -0.000000118 3 9 0.000001010 0.000001162 0.000000322 4 8 0.000000521 0.000000153 -0.000000152 5 7 -0.000000629 0.000000960 0.000000118 6 7 -0.000000146 0.000000002 0.000000915 7 7 -0.000000815 0.000000815 0.000000912 8 7 -0.000000425 -0.000000167 -0.000000419 9 7 -0.000000318 -0.000000421 -0.000000096 10 6 -0.000000631 0.000000226 0.000001062 11 6 -0.000000594 -0.000000136 0.000000856 12 6 -0.000000264 -0.000000677 0.000000061 13 6 -0.000000246 0.000001016 -0.000000007 14 6 0.000000173 -0.000000219 -0.000000375 15 6 0.000000662 -0.000000083 -0.000000463 16 6 0.000000635 -0.000000401 -0.000000467 17 6 -0.000000082 -0.000000690 -0.000000864 18 6 0.000000000 -0.000000836 -0.000000045 19 6 -0.000000277 -0.000000444 -0.000000109 20 6 -0.000000146 -0.000000529 -0.000000285 21 6 -0.000000439 -0.000000704 -0.000000823 22 6 -0.000000018 -0.000000914 -0.000000388 23 6 -0.000000465 -0.000000374 -0.000000145 24 6 -0.000000211 -0.000000174 -0.000000205 25 6 -0.000000002 -0.000000309 -0.000000085 26 6 0.000000412 0.000000183 0.000000176 27 6 0.000000490 0.000000690 0.000000263 28 6 0.000000190 0.000001048 0.000000701 29 6 0.000000696 0.000000781 0.000000158 30 6 0.000000396 0.000000491 0.000000167 31 6 0.000000106 0.000000518 0.000000214 32 1 -0.000000646 0.000000583 0.000001155 33 1 -0.000000317 0.000000407 0.000000834 34 1 0.000000052 0.000000004 0.000000347 35 1 0.000000099 -0.000000245 -0.000000345 36 1 -0.000000217 -0.000001148 -0.000000691 37 1 -0.000000556 -0.000000949 -0.000000485 38 1 -0.000000573 -0.000000938 -0.000000374 39 1 0.000000054 -0.000000006 0.000000004 40 1 0.000000097 -0.000000048 -0.000000189 41 1 0.000000515 0.000000794 0.000000263 42 1 0.000000674 0.000001007 0.000000408 43 1 0.000000317 0.000000443 0.000000164 44 1 -0.000000293 -0.000000101 0.000000092 45 1 -0.000000430 -0.000000105 0.000000282 46 1 0.000000636 0.000000161 -0.000000493 47 1 0.000000619 -0.000000200 -0.000000754 48 1 0.000000730 0.000000177 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000113 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 39 DE= 3.09D-11 DEPred=-2.70D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00270 0.00316 0.00362 0.00725 Eigenvalues --- 0.00805 0.00961 0.01388 0.01522 0.01617 Eigenvalues --- 0.01793 0.01874 0.02012 0.02058 0.02067 Eigenvalues --- 0.02129 0.02139 0.02167 0.02175 0.02184 Eigenvalues --- 0.02189 0.02203 0.02208 0.02219 0.02229 Eigenvalues --- 0.02236 0.02252 0.02260 0.02266 0.02378 Eigenvalues --- 0.02423 0.02479 0.02913 0.03143 0.04422 Eigenvalues --- 0.04672 0.04883 0.05183 0.05338 0.05555 Eigenvalues --- 0.05606 0.05911 0.06510 0.06657 0.07166 Eigenvalues --- 0.07272 0.08315 0.08781 0.09625 0.12714 Eigenvalues --- 0.14928 0.15434 0.15815 0.15877 0.15926 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16012 0.16087 0.16134 0.16736 0.18667 Eigenvalues --- 0.19100 0.19271 0.20949 0.21777 0.21929 Eigenvalues --- 0.22163 0.22832 0.22973 0.23410 0.23657 Eigenvalues --- 0.23891 0.23999 0.24706 0.24893 0.24978 Eigenvalues --- 0.25091 0.25114 0.25176 0.25829 0.26532 Eigenvalues --- 0.27769 0.29088 0.29729 0.30182 0.31248 Eigenvalues --- 0.32146 0.33361 0.33930 0.34443 0.34526 Eigenvalues --- 0.34590 0.34680 0.34809 0.34936 0.35329 Eigenvalues --- 0.35415 0.35456 0.35462 0.35489 0.35496 Eigenvalues --- 0.35679 0.35890 0.35969 0.36157 0.36310 Eigenvalues --- 0.38655 0.39617 0.41009 0.41723 0.42334 Eigenvalues --- 0.43050 0.44350 0.45255 0.45399 0.46527 Eigenvalues --- 0.46706 0.46902 0.47263 0.47391 0.47738 Eigenvalues --- 0.47980 0.48161 0.49555 0.50516 0.52196 Eigenvalues --- 0.52987 0.53894 0.54654 0.56021 0.59221 Eigenvalues --- 0.62828 0.66644 1.26101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.95783176D-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: 0.33343 0.66657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06689 0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 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2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 -0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.956347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804806 2.789889 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097950 10.929541 5.983438 7 7 0 2.721434 12.601899 4.591107 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759693 4.203456 11.983766 10 6 0 3.035325 11.794270 5.636916 11 6 0 1.504552 12.195390 4.278946 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280770 8.049667 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687716 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377036 10.065283 22 6 0 0.822415 5.801236 10.916235 23 6 0 2.016673 5.281576 10.396191 24 6 0 2.265170 5.349602 9.018680 25 6 0 1.326807 5.924772 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808048 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847461 6.164132 33 1 0 0.877825 12.587129 3.489890 34 1 0 0.930479 8.013149 5.323459 35 1 0 -2.212017 8.965308 4.135451 36 1 0 -2.731224 7.072863 8.956078 37 1 0 -1.014803 6.796869 10.485659 38 1 0 0.635276 5.758252 11.983826 39 1 0 3.189851 4.949278 8.616831 40 1 0 1.514944 5.971732 7.109119 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 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6.333320 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279611 8.003520 9.164537 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728520 10.848168 6.091724 7.029841 22 C 6.076025 9.956760 11.648558 6.980421 7.942023 23 C 6.766863 10.229108 11.236554 6.788435 7.994261 24 C 6.296975 9.321826 9.933924 5.631896 7.136049 25 C 4.981518 8.000380 8.992358 4.493161 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964629 6.958420 6.885652 4.787619 3.123314 33 H 6.800492 3.471065 5.011626 4.268148 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833740 37 H 4.426247 8.734609 11.373302 6.590904 7.275847 38 H 6.774121 10.818144 12.696039 8.001197 8.788928 39 H 7.122380 9.764970 9.777239 5.820657 7.467529 40 H 4.923665 7.381797 7.984332 3.644910 5.616423 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469806 44 H 4.161941 2.314434 6.137411 3.360147 2.074141 45 H 3.484481 3.837616 6.773776 2.732959 2.039984 46 H 4.214185 4.653054 5.476694 2.616752 5.173927 47 H 3.468729 4.393657 6.576746 3.938782 5.960585 48 H 4.611243 3.474212 4.883682 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165454 11.236691 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921072 0.000000 11 C 2.204493 1.320416 5.658969 11.327882 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304728 4.413363 2.976944 10.026384 4.294693 14 C 4.604097 5.899598 2.479499 10.055602 5.724803 15 C 5.738564 6.934629 3.173099 10.363783 6.782664 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991108 8.019427 2.306489 7.761469 7.307837 18 C 5.207077 7.343683 1.378452 6.864030 6.510034 19 C 8.227792 10.359727 6.488553 1.162767 9.069247 20 C 5.596139 7.837622 2.462670 5.394484 6.811145 21 C 6.499765 8.758623 3.732142 4.832547 7.669991 22 C 7.229038 9.479586 4.877441 3.510003 8.287620 23 C 7.167880 9.369249 5.090806 2.592461 8.130408 24 C 6.354241 8.509254 4.251786 3.512689 7.318690 25 C 5.518061 7.705797 2.870712 4.835513 6.619378 26 C 4.054983 4.392935 4.434674 11.366152 4.686269 27 C 4.436877 4.494138 5.194003 11.538953 4.815102 28 C 5.530640 5.086085 6.543594 12.854688 5.677273 29 C 6.223358 5.561148 7.216237 13.942408 6.358495 30 C 5.958088 5.475222 6.695392 13.809966 6.260965 31 C 4.942629 4.912748 5.369342 12.587755 5.475558 32 H 2.100226 2.150186 6.322118 9.609721 1.081661 33 H 3.233278 2.147509 6.161334 12.277502 3.145338 34 H 3.209969 4.980008 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857949 8.908125 3.349940 7.715723 8.158530 37 H 6.858440 9.077642 4.072215 5.636127 8.055300 38 H 8.055203 10.287850 5.836286 3.489895 9.081686 39 H 6.624995 8.659589 4.892238 3.495314 7.467107 40 H 5.117316 7.194103 2.523077 5.650477 6.195231 41 H 4.219170 4.538851 4.937981 10.732929 4.603420 42 H 7.173539 6.291080 8.289605 14.944957 7.188426 43 H 6.753640 6.154179 7.454869 14.720714 7.032651 44 H 3.256412 3.964566 4.097183 10.995526 4.117109 45 H 2.506690 4.183898 2.765154 9.239665 3.738895 46 H 5.634494 6.952883 2.992054 9.638428 6.658670 47 H 6.632908 7.925448 3.468262 10.536382 7.740583 48 H 6.093631 6.953548 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674637 18 C 6.664433 4.388020 4.275554 3.671817 4.348053 19 C 10.364846 8.981353 8.941569 8.924031 9.262674 20 C 7.375869 5.370804 5.290337 4.935095 5.478711 21 C 8.362467 6.411687 6.534262 6.147633 6.770245 22 C 9.241435 7.494046 7.602558 7.346153 7.885110 23 C 9.245744 7.690041 7.640430 7.546369 7.933468 24 C 8.361126 6.846785 6.609624 6.600960 6.870147 25 C 7.384985 5.646643 5.353183 5.238646 5.560282 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221576 6.626673 7.632715 33 H 1.081136 2.864008 3.581322 4.878675 5.915730 34 H 4.348759 2.649792 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603165 6.560206 6.823122 6.313143 7.049166 38 H 10.077577 8.354354 8.563926 8.277702 8.864931 39 H 8.611830 7.306301 6.952696 7.077457 7.211570 40 H 6.836951 5.159958 4.636929 4.613520 4.786609 41 H 3.993240 3.821020 2.723372 3.863664 3.820093 42 H 5.551339 6.133884 5.437069 6.177025 6.063773 43 H 5.053271 5.079349 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188688 2.822061 4.231917 45 H 3.303837 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896109 7.011013 8.851149 7.099593 33 H 5.736690 7.635851 7.223043 11.285542 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408406 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392247 5.150903 5.019926 9.901024 6.141741 45 H 2.548463 3.918952 3.537077 8.146966 4.487901 46 H 2.767501 4.802512 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393810 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087569 9.047080 7.939985 6.727494 27 C 8.712158 9.622841 9.383102 8.163006 7.075874 28 C 10.095534 11.006748 10.743111 9.501253 8.437990 29 C 10.854740 11.865671 11.728575 10.541309 9.396686 30 C 10.334804 11.445417 11.470923 10.378063 9.144922 31 C 8.979955 10.114075 10.200402 9.159574 7.895180 32 H 7.863283 8.312578 8.054139 7.301057 6.793794 33 H 9.097813 10.059921 10.117562 9.212711 8.157615 34 H 5.122242 6.015262 5.862927 4.746635 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933084 4.252952 5.274955 5.285593 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419059 6.433211 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063361 12.226205 12.334884 11.287918 10.022107 44 H 7.104923 8.264798 8.581041 7.804138 6.566952 45 H 5.426155 6.531048 6.836348 6.118658 4.925814 46 H 6.444850 7.430749 7.308465 6.149039 4.919366 47 H 6.777239 7.931295 8.083851 7.115993 5.805097 48 H 7.833633 8.935939 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657087 6.495054 7.264923 7.268808 33 H 3.144000 3.636069 4.050607 4.069365 3.624410 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861334 12.395027 39 H 8.165858 8.204618 9.489124 10.621764 10.600062 40 H 5.909447 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969698 4.928087 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853701 8.695371 8.562217 5.242912 5.204745 37 H 9.145808 8.313553 9.276310 5.649050 6.816201 38 H 11.047820 9.062181 10.901346 7.037911 8.943673 39 H 9.458320 7.363580 9.485133 5.033723 8.086498 40 H 7.138350 6.440910 7.567576 2.774448 5.629781 41 H 3.369232 5.303937 4.179172 3.168277 4.521699 42 H 3.390745 8.052890 4.836589 6.932971 6.062351 43 H 2.135914 8.060536 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699874 3.637906 2.572082 45 H 4.103607 4.586087 3.797628 2.551769 3.016618 46 H 4.248951 7.402225 6.237024 2.666754 3.062500 47 H 4.430938 8.585877 6.843246 3.901288 2.516596 48 H 3.068134 7.892712 5.739315 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.359000 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722776 11.168853 13.144513 11.562293 9.247844 44 H 6.042588 7.113401 9.072100 8.320249 6.123787 45 H 4.824917 5.522141 7.348645 6.693042 4.614306 46 H 5.813766 6.882156 8.457146 6.374393 4.037644 47 H 5.373991 6.966365 8.862337 7.533046 5.145563 48 H 6.703998 8.113987 9.926098 8.087170 5.701094 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773211 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717989282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000022 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2863 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000807 -0.000000631 2 9 0.000000029 0.000000003 -0.000000039 3 9 0.000000769 0.000001225 0.000000489 4 8 0.000000165 0.000000283 0.000000157 5 7 -0.000000522 0.000000113 0.000000601 6 7 -0.000000503 0.000000225 0.000000671 7 7 -0.000000532 0.000000462 0.000001199 8 7 0.000000087 -0.000000292 -0.000000408 9 7 -0.000000346 -0.000000387 -0.000000103 10 6 -0.000000587 0.000000614 0.000000826 11 6 -0.000000345 0.000000437 0.000000735 12 6 -0.000000289 0.000000011 0.000000236 13 6 0.000000112 0.000000051 0.000000025 14 6 0.000000205 -0.000000115 -0.000000284 15 6 0.000000589 0.000000033 -0.000000502 16 6 0.000000012 -0.000000356 -0.000000432 17 6 -0.000000322 -0.000000847 -0.000000592 18 6 -0.000000182 -0.000000547 -0.000000423 19 6 -0.000000336 -0.000000411 -0.000000180 20 6 -0.000000166 -0.000000556 -0.000000313 21 6 -0.000000416 -0.000000797 -0.000000337 22 6 -0.000000428 -0.000000782 -0.000000359 23 6 -0.000000211 -0.000000494 -0.000000188 24 6 -0.000000005 -0.000000215 -0.000000099 25 6 0.000000044 -0.000000256 -0.000000277 26 6 0.000000243 0.000000404 0.000000125 27 6 0.000000454 0.000000692 0.000000258 28 6 0.000000630 0.000000906 0.000000333 29 6 0.000000549 0.000000849 0.000000311 30 6 0.000000378 0.000000520 0.000000170 31 6 0.000000252 0.000000287 0.000000077 32 1 -0.000000770 0.000000526 0.000001119 33 1 -0.000000426 0.000000408 0.000000686 34 1 0.000000134 0.000000143 -0.000000024 35 1 0.000000152 -0.000000259 -0.000000365 36 1 -0.000000319 -0.000001094 -0.000000757 37 1 -0.000000545 -0.000001026 -0.000000510 38 1 -0.000000622 -0.000000961 -0.000000384 39 1 0.000000104 0.000000030 -0.000000083 40 1 0.000000176 -0.000000030 -0.000000225 41 1 0.000000493 0.000000760 0.000000305 42 1 0.000000682 0.000001020 0.000000373 43 1 0.000000338 0.000000448 0.000000129 44 1 -0.000000361 -0.000000116 0.000000179 45 1 -0.000000403 -0.000000226 0.000000173 46 1 0.000000680 0.000000131 -0.000000449 47 1 0.000000679 -0.000000173 -0.000000751 48 1 0.000000718 0.000000170 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000484 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 0.000000025 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 40 DE= -6.96D-11 DEPred=-5.96D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00238 0.00306 0.00358 0.00740 Eigenvalues --- 0.00832 0.00960 0.01373 0.01558 0.01631 Eigenvalues --- 0.01793 0.01874 0.02015 0.02058 0.02068 Eigenvalues --- 0.02129 0.02139 0.02167 0.02175 0.02182 Eigenvalues --- 0.02191 0.02203 0.02207 0.02219 0.02229 Eigenvalues --- 0.02235 0.02251 0.02259 0.02268 0.02379 Eigenvalues --- 0.02428 0.02478 0.02905 0.03145 0.04461 Eigenvalues --- 0.04697 0.04861 0.05176 0.05362 0.05550 Eigenvalues --- 0.05614 0.05924 0.06517 0.06683 0.07203 Eigenvalues --- 0.07345 0.08316 0.08778 0.09657 0.12722 Eigenvalues --- 0.14903 0.15489 0.15846 0.15900 0.15932 Eigenvalues --- 0.15997 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16012 0.16091 0.16135 0.16729 0.18693 Eigenvalues --- 0.19046 0.19679 0.20893 0.21827 0.22000 Eigenvalues --- 0.22165 0.22740 0.22954 0.23447 0.23675 Eigenvalues --- 0.23995 0.24382 0.24717 0.24897 0.24965 Eigenvalues --- 0.25084 0.25131 0.25180 0.25835 0.26622 Eigenvalues --- 0.27858 0.29067 0.29791 0.30267 0.31413 Eigenvalues --- 0.32316 0.33343 0.33776 0.34445 0.34525 Eigenvalues --- 0.34599 0.34698 0.34806 0.34985 0.35328 Eigenvalues --- 0.35415 0.35461 0.35463 0.35493 0.35498 Eigenvalues --- 0.35679 0.35921 0.35972 0.36184 0.36260 Eigenvalues --- 0.38685 0.39628 0.41020 0.41710 0.42362 Eigenvalues --- 0.43171 0.44362 0.45382 0.45954 0.46543 Eigenvalues --- 0.46766 0.46901 0.47257 0.47385 0.47700 Eigenvalues --- 0.48004 0.48151 0.49741 0.50459 0.52166 Eigenvalues --- 0.53377 0.54012 0.54771 0.55947 0.59260 Eigenvalues --- 0.63110 0.66812 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.84634827D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84869 0.15131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 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-0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 -0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 -0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 -0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 -0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 -0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 0.00000 -0.01267 D106 3.12657 0.00000 -0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D110 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D111 0.00355 -0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 -0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.163033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976554 6.690075 2 9 0 -2.017276 10.804809 2.789890 3 9 0 2.371009 9.380269 -0.060161 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114044 11.201010 5.099612 6 7 0 2.097951 10.929539 5.983439 7 7 0 2.721441 12.601893 4.591106 8 7 0 -0.484289 7.381162 6.490651 9 7 0 3.759696 4.203462 11.983766 10 6 0 3.035329 11.794266 5.636916 11 6 0 1.504558 12.195385 4.278944 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355693 7.109375 3.451679 16 6 0 -1.468509 7.891454 5.803969 17 6 0 -2.181135 7.280766 8.049666 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978835 4.687721 11.271182 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106639 6.377027 10.065282 22 6 0 0.822411 5.801228 10.916234 23 6 0 2.016674 5.281579 10.396191 24 6 0 2.265175 5.349614 9.018682 25 6 0 1.326811 5.924783 8.175839 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176783 9.302217 1.959862 28 6 0 1.284508 9.731897 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782489 31 6 0 -0.913194 10.435053 2.095242 32 1 0 3.978305 11.847456 6.164134 33 1 0 0.877832 12.587124 3.489886 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965311 4.135452 36 1 0 -2.731226 7.072857 8.956076 37 1 0 -1.014812 6.796851 10.485657 38 1 0 0.635268 5.758237 11.983824 39 1 0 3.189860 4.949299 8.616834 40 1 0 1.514952 5.971751 7.109121 41 1 0 1.957077 8.698088 2.405424 42 1 0 0.430826 10.827305 -0.992945 43 1 0 -1.601442 11.471653 0.359182 44 1 0 -0.937897 11.093219 4.816800 45 1 0 -0.267781 10.114800 6.135102 46 1 0 -0.468143 6.498721 3.631729 47 1 0 -2.243988 6.499172 3.635059 48 1 0 -1.360445 7.415301 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435528 3.911132 5.614118 2.839497 0.000000 6 N 5.901500 5.210510 6.244991 3.094267 1.350156 7 N 7.622775 5.378599 5.668858 4.478056 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368169 9 N 9.351332 12.707421 13.182715 9.039073 10.166451 10 C 7.187358 5.883316 6.222973 4.058811 2.081342 11 C 6.600512 4.068698 5.244373 3.787527 1.347138 12 C 4.086393 3.019577 5.827838 2.423105 1.444258 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812072 5.601633 2.954919 5.055369 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333323 9.534109 4.991321 5.910104 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589314 12.279609 8.003519 9.164532 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728523 10.848170 6.091727 7.029847 22 C 6.076025 9.956762 11.648560 6.980423 7.942027 23 C 6.766864 10.229108 11.236553 6.788434 7.994258 24 C 6.296975 9.321823 9.933920 5.631892 7.136038 25 C 4.981518 8.000376 8.992354 4.493156 6.111221 26 C 5.262798 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030981 4.693092 29 C 7.835978 3.617952 2.350964 4.944109 5.172420 30 C 6.920046 2.344263 3.608636 4.795567 4.737572 31 C 5.599678 1.355821 4.067471 3.684480 3.704406 32 H 7.964633 6.958421 6.885656 4.787619 3.123314 33 H 6.800498 3.471066 5.011620 4.268144 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613647 6.055389 6.833745 37 H 4.426247 8.734615 11.373307 6.590910 7.275859 38 H 6.774121 10.818147 12.696043 8.001201 8.788935 39 H 7.122381 9.764965 9.777232 5.820650 7.467513 40 H 4.923666 7.381791 7.984325 3.644900 5.616405 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358561 2.554592 4.508891 5.765124 5.469807 44 H 4.161947 2.314434 6.137411 3.360147 2.074142 45 H 3.484486 3.837616 6.773776 2.732959 2.039984 46 H 4.214182 4.653053 5.476693 2.616752 5.173927 47 H 3.468725 4.393656 6.576745 3.938782 5.960585 48 H 4.611240 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414126 0.000000 9 N 9.165448 11.236683 7.634363 0.000000 10 C 1.321554 1.358126 5.708945 9.921064 0.000000 11 C 2.204493 1.320416 5.658967 11.327876 2.085245 12 C 2.429163 3.602034 3.377885 10.060015 3.468596 13 C 3.304729 4.413362 2.976943 10.026383 4.294693 14 C 4.604097 5.899597 2.479499 10.055602 5.724803 15 C 5.738565 6.934628 3.173100 10.363785 6.782664 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991111 8.019431 2.306489 7.761469 7.307840 18 C 5.207077 7.343683 1.378452 6.864030 6.510034 19 C 8.227786 10.359719 6.488553 1.162767 9.069240 20 C 5.596137 7.837620 2.462670 5.394484 6.811143 21 C 6.499771 8.758630 3.732143 4.832547 7.669997 22 C 7.229042 9.479589 4.877442 3.510003 8.287623 23 C 7.167875 9.369243 5.090806 2.592461 8.130402 24 C 6.354229 8.509239 4.251785 3.512689 7.318675 25 C 5.518049 7.705784 2.870711 4.835513 6.619364 26 C 4.054985 4.392935 4.434673 11.366150 4.686270 27 C 4.436880 4.494137 5.194003 11.538951 4.815104 28 C 5.530643 5.086085 6.543593 12.854687 5.677275 29 C 6.223360 5.561149 7.216236 13.942406 6.358497 30 C 5.958090 5.475223 6.695391 13.809964 6.260967 31 C 4.942630 4.912749 5.369342 12.587753 5.475559 32 H 2.100226 2.150186 6.322115 9.609711 1.081661 33 H 3.233278 2.147509 6.161332 12.277496 3.145338 34 H 3.209969 4.980006 1.939925 8.177890 4.338835 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857953 8.908130 3.349940 7.715724 8.158534 37 H 6.858452 9.077655 4.072216 5.636126 8.055314 38 H 8.055211 10.287858 5.836287 3.489895 9.081694 39 H 6.624976 8.659567 4.892237 3.495314 7.467084 40 H 5.117296 7.194081 2.523075 5.650477 6.195209 41 H 4.219173 4.538850 4.937980 10.732927 4.603421 42 H 7.173541 6.291081 8.289605 14.944955 7.188429 43 H 6.753642 6.154181 7.454869 14.720712 7.032653 44 H 3.256411 3.964567 4.097183 10.995523 4.117109 45 H 2.506690 4.183898 2.765153 9.239662 3.738894 46 H 5.634495 6.952882 2.992056 9.638431 6.658670 47 H 6.632909 7.925447 3.468263 10.536385 7.740583 48 H 6.093632 6.953548 4.180966 11.328254 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788192 4.820247 3.915466 4.674635 18 C 6.664433 4.388022 4.275554 3.671817 4.348053 19 C 10.364840 8.981350 8.941568 8.924031 9.262676 20 C 7.375868 5.370804 5.290337 4.935095 5.478712 21 C 8.362473 6.411692 6.534265 6.147634 6.770245 22 C 9.241439 7.494050 7.602561 7.346154 7.885110 23 C 9.245739 7.690040 7.640429 7.546369 7.933470 24 C 8.361114 6.846778 6.609620 6.600959 6.870150 25 C 7.384974 5.646636 5.353178 5.238645 5.560285 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348756 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127591 5.746487 5.879532 4.951717 5.673783 37 H 8.603179 6.560216 6.823128 6.313145 7.049164 38 H 10.077585 8.354360 8.563929 8.277704 8.864931 39 H 8.611811 7.306290 6.952690 7.077456 7.211574 40 H 6.836932 5.159946 4.636921 4.613519 4.786614 41 H 3.993237 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079350 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424596 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309392 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534526 7.914648 11.883447 8.762107 29 C 6.579098 8.991442 8.559317 12.931483 9.557758 30 C 5.873345 8.218714 7.969338 12.748239 9.103310 31 C 4.531328 6.856556 6.616184 11.505546 7.773930 32 H 6.741473 7.896112 7.011012 8.851140 7.099590 33 H 5.736691 7.635857 7.223045 11.285536 8.081088 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829306 2.743817 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777421 8.669675 13.640836 9.878353 44 H 3.392249 5.150908 5.019929 9.901022 6.141742 45 H 2.548464 3.918957 3.537079 8.146964 4.487901 46 H 2.767501 4.802510 4.192122 8.574533 5.087122 47 H 2.691465 4.483703 4.393809 9.427067 5.577744 48 H 3.436175 5.707916 5.404758 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087571 9.047079 7.939981 6.727490 27 C 8.712160 9.622843 9.383101 8.163002 7.075870 28 C 10.095537 11.006750 10.743110 9.501249 8.437986 29 C 10.854742 11.865673 11.728574 10.541305 9.396682 30 C 10.334807 11.445419 11.470922 10.378059 9.144918 31 C 8.979958 10.114077 10.200401 9.159571 7.895177 32 H 7.863289 8.312581 8.054132 7.301041 6.793779 33 H 9.097819 10.059925 10.117559 9.212700 8.157605 34 H 5.122244 6.015264 5.862926 4.746631 3.557306 35 H 6.804022 8.074539 8.405270 7.547480 6.171941 36 H 2.933083 4.252951 5.274956 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061631 8.690710 7.419055 6.433206 42 H 11.932234 12.932259 12.766456 11.558659 10.435713 43 H 11.063364 12.226207 12.334883 11.287915 10.022104 44 H 7.104929 8.264802 8.581040 7.804132 6.566946 45 H 5.426161 6.531052 6.836347 6.118651 4.925807 46 H 6.444850 7.430749 7.308467 6.149043 4.919370 47 H 6.777237 7.931294 8.083853 7.115998 5.805102 48 H 7.833633 8.935940 8.936119 7.822015 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495057 7.264926 7.268810 33 H 3.143996 3.636064 4.050602 4.069361 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343111 9.152547 10.522693 11.167988 10.523678 38 H 10.065126 10.645790 12.031859 12.861337 12.395031 39 H 8.165852 8.204611 9.489117 10.621758 10.600056 40 H 5.909440 6.141761 7.481192 8.488837 8.328925 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192812 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969697 4.928083 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853703 8.695375 8.562224 5.242913 5.204745 37 H 9.145813 8.313566 9.276323 5.649055 6.816203 38 H 11.047823 9.062189 10.901354 7.037914 8.943674 39 H 9.458314 7.363555 9.485116 5.033716 8.086496 40 H 7.138343 6.440886 7.567559 2.774438 5.629779 41 H 3.369232 5.303940 4.179167 3.168277 4.521699 42 H 3.390745 8.052893 4.836585 6.932971 6.062351 43 H 2.135914 8.060538 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699875 3.637906 2.572083 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402225 6.237021 2.666755 3.062500 47 H 4.430937 8.585877 6.843244 3.901289 2.516596 48 H 3.068133 7.892713 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315572 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816859 10.106218 7.358993 5.454645 42 H 11.094028 12.251233 13.933190 11.597890 9.507639 43 H 9.722778 11.168859 13.144516 11.562287 9.247839 44 H 6.042594 7.113412 9.072106 8.320239 6.123777 45 H 4.824922 5.522152 7.348652 6.693032 4.614294 46 H 5.813763 6.882155 8.457146 6.374399 4.037650 47 H 5.373987 6.966360 8.862335 7.533053 5.145572 48 H 6.703996 8.113986 9.926098 8.087174 5.701097 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768068 4.402619 47 H 4.898590 6.877920 5.989140 4.920127 4.819582 48 H 3.556895 5.136201 4.548393 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718301119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000003 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000770 -0.000000658 2 9 0.000000058 -0.000000012 -0.000000045 3 9 0.000000793 0.000001221 0.000000473 4 8 0.000000203 0.000000296 0.000000088 5 7 -0.000000397 0.000000275 0.000000397 6 7 -0.000000477 0.000000194 0.000000800 7 7 -0.000000710 0.000000519 0.000000945 8 7 0.000000054 -0.000000337 -0.000000254 9 7 -0.000000312 -0.000000418 -0.000000071 10 6 -0.000000581 0.000000446 0.000000994 11 6 -0.000000462 0.000000482 0.000000796 12 6 -0.000000321 -0.000000091 0.000000188 13 6 0.000000081 0.000000170 0.000000047 14 6 0.000000235 -0.000000126 -0.000000316 15 6 0.000000588 -0.000000004 -0.000000513 16 6 -0.000000010 -0.000000358 -0.000000436 17 6 -0.000000152 -0.000000847 -0.000000664 18 6 -0.000000117 -0.000000609 -0.000000357 19 6 -0.000000241 -0.000000466 -0.000000090 20 6 -0.000000174 -0.000000523 -0.000000401 21 6 -0.000000407 -0.000000775 -0.000000478 22 6 -0.000000474 -0.000000732 -0.000000310 23 6 -0.000000292 -0.000000445 -0.000000254 24 6 -0.000000062 -0.000000196 -0.000000262 25 6 -0.000000023 -0.000000244 -0.000000201 26 6 0.000000267 0.000000369 0.000000129 27 6 0.000000460 0.000000698 0.000000257 28 6 0.000000575 0.000000929 0.000000364 29 6 0.000000572 0.000000835 0.000000304 30 6 0.000000384 0.000000520 0.000000160 31 6 0.000000211 0.000000303 0.000000097 32 1 -0.000000686 0.000000538 0.000001154 33 1 -0.000000360 0.000000379 0.000000780 34 1 0.000000106 0.000000117 0.000000049 35 1 0.000000147 -0.000000250 -0.000000363 36 1 -0.000000329 -0.000001092 -0.000000741 37 1 -0.000000540 -0.000001011 -0.000000488 38 1 -0.000000604 -0.000000954 -0.000000358 39 1 0.000000110 0.000000001 -0.000000065 40 1 0.000000172 -0.000000059 -0.000000186 41 1 0.000000487 0.000000768 0.000000302 42 1 0.000000682 0.000001019 0.000000379 43 1 0.000000337 0.000000444 0.000000133 44 1 -0.000000342 -0.000000131 0.000000185 45 1 -0.000000393 -0.000000207 0.000000151 46 1 0.000000673 0.000000140 -0.000000451 47 1 0.000000671 -0.000000178 -0.000000752 48 1 0.000000718 0.000000172 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 Search for a local minimum. Step number 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 41 DE= 1.50D-11 DEPred=-2.16D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00227 0.00250 0.00309 0.00359 0.00726 Eigenvalues --- 0.00811 0.00960 0.01383 0.01535 0.01621 Eigenvalues --- 0.01793 0.01873 0.02012 0.02058 0.02067 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02183 Eigenvalues --- 0.02189 0.02203 0.02208 0.02219 0.02229 Eigenvalues --- 0.02236 0.02252 0.02260 0.02267 0.02378 Eigenvalues --- 0.02431 0.02479 0.02907 0.03146 0.04441 Eigenvalues --- 0.04682 0.04855 0.05179 0.05348 0.05554 Eigenvalues --- 0.05610 0.05916 0.06507 0.06674 0.07168 Eigenvalues --- 0.07293 0.08314 0.08791 0.09646 0.12714 Eigenvalues --- 0.14933 0.15446 0.15840 0.15865 0.15927 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16012 0.16091 0.16130 0.16742 0.18652 Eigenvalues --- 0.19092 0.19401 0.20926 0.21909 0.21961 Eigenvalues --- 0.22163 0.22875 0.22969 0.23439 0.23664 Eigenvalues --- 0.23997 0.24060 0.24704 0.24892 0.24971 Eigenvalues --- 0.25084 0.25100 0.25180 0.25829 0.26543 Eigenvalues --- 0.27791 0.29092 0.29757 0.30207 0.31368 Eigenvalues --- 0.32256 0.33342 0.33869 0.34446 0.34525 Eigenvalues --- 0.34595 0.34698 0.34808 0.34983 0.35329 Eigenvalues --- 0.35415 0.35457 0.35463 0.35489 0.35496 Eigenvalues --- 0.35677 0.35900 0.35972 0.36185 0.36272 Eigenvalues --- 0.38656 0.39651 0.41045 0.41731 0.42344 Eigenvalues --- 0.43101 0.44353 0.45375 0.45536 0.46537 Eigenvalues --- 0.46709 0.46902 0.47314 0.47376 0.47726 Eigenvalues --- 0.47991 0.48173 0.49596 0.50465 0.52180 Eigenvalues --- 0.53139 0.53950 0.54689 0.56017 0.59202 Eigenvalues --- 0.62916 0.66704 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.26202446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27460190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 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3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000026 0.000004 NO Predicted change in Energy=-7.007099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976566 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114033 11.201019 5.099612 6 7 0 2.097946 10.929552 5.983435 7 7 0 2.721416 12.601918 4.591108 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759684 4.203437 11.983764 10 6 0 3.035315 11.794288 5.636913 11 6 0 1.504535 12.195402 4.278948 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978826 4.687701 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106618 6.377064 10.065286 22 6 0 0.822427 5.801259 10.916238 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265152 5.349561 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509841 0.036799 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847483 6.164127 33 1 0 0.877804 12.587140 3.489895 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072875 8.956082 37 1 0 -1.014774 6.796925 10.485664 38 1 0 0.635300 5.758299 11.983832 39 1 0 3.189820 4.949211 8.616823 40 1 0 1.514917 5.971674 7.109111 41 1 0 1.957086 8.698098 2.405428 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093212 4.816802 45 1 0 -0.267783 10.114798 6.135103 46 1 0 -0.468126 6.498716 3.631734 47 1 0 -2.243971 6.499161 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435513 3.911129 5.614117 2.839500 0.000000 6 N 5.901490 5.210507 6.244982 3.094266 1.350156 7 N 7.622759 5.378592 5.668860 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368177 9 N 9.351331 12.707426 13.182721 9.039078 10.166473 10 C 7.187346 5.883310 6.222966 4.058814 2.081342 11 C 6.600494 4.068691 5.244380 3.787536 1.347138 12 C 4.086377 3.019576 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991319 5.910094 18 C 2.544037 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279615 8.003524 9.164552 20 C 3.984007 7.639901 9.493465 4.770420 6.039048 21 C 4.701756 8.728511 10.848161 6.091715 7.029826 22 C 6.076025 9.956753 11.648553 6.980414 7.942014 23 C 6.766862 10.229110 11.236557 6.788438 7.994274 24 C 6.296973 9.321837 9.933937 5.631910 7.136084 25 C 4.981516 8.000390 8.992370 4.493176 6.111265 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737569 31 C 5.599671 1.355821 4.067471 3.684480 3.704403 32 H 7.964624 6.958416 6.885645 4.787621 3.123314 33 H 6.800477 3.471058 5.011636 4.268155 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200984 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055387 6.833731 37 H 4.426248 8.734590 11.373287 6.590886 7.275810 38 H 6.774122 10.818132 12.696029 8.001186 8.788906 39 H 7.122378 9.764988 9.777259 5.820680 7.467581 40 H 4.923662 7.381816 7.984354 3.644941 5.616479 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142121 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161925 2.314435 6.137413 3.360147 2.074141 45 H 3.484470 3.837617 6.773775 2.732957 2.039984 46 H 4.214190 4.653056 5.476698 2.616751 5.173929 47 H 3.468741 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883680 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414137 0.000000 9 N 9.165476 11.236720 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921102 0.000000 11 C 2.204493 1.320416 5.658976 11.327904 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304728 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991106 8.019421 2.306489 7.761468 7.307834 18 C 5.207082 7.343686 1.378451 6.864030 6.510039 19 C 8.227813 10.359752 6.488553 1.162767 9.069275 20 C 5.596149 7.837632 2.462670 5.394483 6.811158 21 C 6.499751 8.758608 3.732140 4.832547 7.669977 22 C 7.229031 9.479578 4.877439 3.510004 8.287614 23 C 7.167899 9.369270 5.090806 2.592462 8.130432 24 C 6.354285 8.509302 4.251787 3.512689 7.318741 25 C 5.518104 7.705842 2.870714 4.835513 6.619427 26 C 4.054979 4.392934 4.434675 11.366156 4.686266 27 C 4.436872 4.494140 5.194004 11.538957 4.815099 28 C 5.530635 5.086085 6.543594 12.854693 5.677268 29 C 6.223352 5.561145 7.216237 13.942412 6.358489 30 C 5.958083 5.475217 6.695392 13.809969 6.260959 31 C 4.942625 4.912744 5.369343 12.587759 5.475553 32 H 2.100226 2.150186 6.322129 9.609756 1.081661 33 H 3.233278 2.147509 6.161339 12.277521 3.145338 34 H 3.209974 4.980017 1.939928 8.177894 4.338844 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857945 8.908116 3.349940 7.715720 8.158524 37 H 6.858404 9.077602 4.072210 5.636128 8.055262 38 H 8.055182 10.287827 5.836283 3.489896 9.081664 39 H 6.625059 8.659661 4.892241 3.495313 7.467183 40 H 5.117384 7.194173 2.523082 5.650477 6.195305 41 H 4.219166 4.538855 4.937982 10.732934 4.603418 42 H 7.173533 6.291077 8.289605 14.944961 7.188420 43 H 6.753635 6.154173 7.454869 14.720717 7.032644 44 H 3.256412 3.964565 4.097183 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952888 2.992047 9.638418 6.658672 47 H 6.632909 7.925449 3.468257 10.536373 7.740585 48 H 6.093629 6.953549 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388018 4.275553 3.671816 4.348052 19 C 10.364865 8.981360 8.941572 8.924031 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411671 6.534252 6.147629 6.770245 22 C 9.241426 7.494036 7.602552 7.346150 7.885109 23 C 9.245760 7.690047 7.640433 7.546368 7.933462 24 C 8.361166 6.846807 6.609637 6.600962 6.870136 25 C 7.385023 5.646665 5.353196 5.238648 5.560271 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085877 4.353233 5.125937 5.099413 30 C 4.397958 4.398237 3.851348 4.424174 4.640331 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915733 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127574 5.746473 5.879527 4.951718 5.673790 37 H 8.603127 6.560174 6.823103 6.313136 7.049169 38 H 10.077555 8.354334 8.563914 8.277698 8.864932 39 H 8.611889 7.306334 6.952716 7.077461 7.211556 40 H 6.837011 5.159997 4.636955 4.613525 4.786592 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551339 6.133885 5.437070 6.177025 6.063774 43 H 5.053267 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063209 4.221517 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741477 7.896108 7.011020 8.851182 7.099608 33 H 5.736689 7.635841 7.223042 11.285559 8.081094 34 H 2.449662 4.201275 3.186523 7.115455 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640841 9.878353 44 H 3.392243 5.150891 5.019921 9.901029 6.141740 45 H 2.548462 3.918943 3.537074 8.146971 4.487901 46 H 2.767501 4.802514 4.192119 8.574520 5.087115 47 H 2.691467 4.483713 4.393810 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622835 9.383106 8.163018 7.075887 28 C 10.095526 11.006742 10.743114 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144933 31 C 8.979946 10.114068 10.200404 9.159585 7.895191 32 H 7.863271 8.312573 8.054167 7.301116 6.793847 33 H 9.097796 10.059911 10.117576 9.212746 8.157648 34 H 5.122234 6.015257 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274952 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104906 8.264785 8.581045 7.804156 6.566970 45 H 5.426137 6.531036 6.836353 6.118679 4.925836 46 H 6.444849 7.430745 7.308456 6.149024 4.919351 47 H 6.777245 7.931298 8.083843 7.115976 5.805080 48 H 7.833632 8.935937 8.936111 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495047 7.264915 7.268801 33 H 3.144004 3.636077 4.050616 4.069370 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343088 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488865 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969705 4.928094 0.000000 35 H 2.830112 7.123372 4.804314 3.491885 0.000000 36 H 7.853697 8.695368 8.562205 5.242911 5.204746 37 H 9.145789 8.313515 9.276272 5.649034 6.816195 38 H 11.047808 9.062159 10.901323 7.037901 8.943670 39 H 9.458339 7.363666 9.485187 5.033743 8.086503 40 H 7.138370 6.440990 7.567630 2.774480 5.629787 41 H 3.369232 5.303934 4.179183 3.168277 4.521699 42 H 3.390745 8.052881 4.836593 6.932971 6.062349 43 H 2.135914 8.060528 4.146368 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016622 46 H 4.248954 7.402226 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516595 48 H 3.068137 7.892710 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816838 10.106204 7.359023 5.454680 42 H 11.094026 12.251211 13.933175 11.597916 9.507665 43 H 9.722772 11.168835 13.144501 11.562311 9.247862 44 H 6.042575 7.113367 9.072078 8.320279 6.123821 45 H 4.824907 5.522106 7.348624 6.693074 4.614346 46 H 5.813769 6.882158 8.457145 6.374374 4.037621 47 H 5.373999 6.966378 8.862344 7.533023 5.145536 48 H 6.704003 8.113988 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768068 4.402617 47 H 4.898591 6.877920 5.989141 4.920125 4.819583 48 H 3.556893 5.136203 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715541652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3463 3357. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000000787 -0.000000605 2 9 0.000000040 -0.000000002 -0.000000047 3 9 0.000000781 0.000001220 0.000000476 4 8 0.000000215 0.000000318 0.000000024 5 7 -0.000000371 0.000000139 0.000000786 6 7 -0.000000632 0.000000299 0.000000469 7 7 -0.000000392 0.000000701 0.000001099 8 7 -0.000000045 -0.000000280 -0.000000334 9 7 -0.000000386 -0.000000365 -0.000000133 10 6 -0.000000666 0.000000383 0.000001005 11 6 -0.000000551 0.000000186 0.000000725 12 6 -0.000000211 0.000000090 0.000000248 13 6 0.000000080 0.000000097 0.000000013 14 6 0.000000219 -0.000000158 -0.000000373 15 6 0.000000592 0.000000024 -0.000000490 16 6 0.000000211 -0.000000441 -0.000000276 17 6 -0.000000223 -0.000000863 -0.000000613 18 6 -0.000000070 -0.000000531 -0.000000554 19 6 -0.000000199 -0.000000493 -0.000000064 20 6 -0.000000189 -0.000000535 -0.000000377 21 6 -0.000000380 -0.000000830 -0.000000387 22 6 -0.000000499 -0.000000743 -0.000000352 23 6 -0.000000279 -0.000000453 -0.000000226 24 6 -0.000000000 -0.000000211 -0.000000148 25 6 -0.000000048 -0.000000181 -0.000000276 26 6 0.000000273 0.000000362 0.000000138 27 6 0.000000442 0.000000693 0.000000289 28 6 0.000000609 0.000000922 0.000000333 29 6 0.000000587 0.000000824 0.000000305 30 6 0.000000349 0.000000535 0.000000196 31 6 0.000000231 0.000000304 0.000000073 32 1 -0.000000708 0.000000557 0.000001125 33 1 -0.000000428 0.000000441 0.000000663 34 1 0.000000091 0.000000093 0.000000100 35 1 0.000000140 -0.000000226 -0.000000357 36 1 -0.000000372 -0.000001077 -0.000000751 37 1 -0.000000542 -0.000001059 -0.000000493 38 1 -0.000000613 -0.000000978 -0.000000385 39 1 0.000000123 0.000000035 -0.000000076 40 1 0.000000201 -0.000000042 -0.000000178 41 1 0.000000480 0.000000758 0.000000304 42 1 0.000000683 0.000001023 0.000000368 43 1 0.000000341 0.000000450 0.000000120 44 1 -0.000000368 -0.000000130 0.000000193 45 1 -0.000000397 -0.000000215 0.000000106 46 1 0.000000673 0.000000148 -0.000000449 47 1 0.000000669 -0.000000182 -0.000000754 48 1 0.000000712 0.000000180 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= 7.28D-12 DEPred=-7.01D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00175 0.00243 0.00305 0.00357 0.00739 Eigenvalues --- 0.00830 0.00962 0.01367 0.01568 0.01631 Eigenvalues --- 0.01793 0.01875 0.02017 0.02058 0.02068 Eigenvalues --- 0.02129 0.02139 0.02169 0.02175 0.02182 Eigenvalues --- 0.02192 0.02203 0.02208 0.02220 0.02229 Eigenvalues --- 0.02235 0.02251 0.02259 0.02269 0.02379 Eigenvalues --- 0.02428 0.02479 0.02909 0.03145 0.04437 Eigenvalues --- 0.04697 0.04856 0.05185 0.05371 0.05554 Eigenvalues --- 0.05613 0.05937 0.06516 0.06716 0.07198 Eigenvalues --- 0.07356 0.08316 0.08800 0.09648 0.12725 Eigenvalues --- 0.14952 0.15492 0.15845 0.15894 0.15932 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16095 0.16140 0.16744 0.18711 Eigenvalues --- 0.19075 0.19659 0.20899 0.21929 0.21948 Eigenvalues --- 0.22186 0.22844 0.22953 0.23451 0.23676 Eigenvalues --- 0.23997 0.24328 0.24735 0.24903 0.24961 Eigenvalues --- 0.25095 0.25149 0.25185 0.25836 0.26609 Eigenvalues --- 0.27859 0.29083 0.29818 0.30317 0.31422 Eigenvalues --- 0.32363 0.33346 0.33827 0.34450 0.34526 Eigenvalues --- 0.34599 0.34692 0.34807 0.35014 0.35329 Eigenvalues --- 0.35415 0.35455 0.35464 0.35493 0.35498 Eigenvalues --- 0.35681 0.35920 0.35973 0.36204 0.36261 Eigenvalues --- 0.38658 0.39646 0.41147 0.41760 0.42363 Eigenvalues --- 0.43166 0.44361 0.45383 0.45681 0.46545 Eigenvalues --- 0.46766 0.46906 0.47274 0.47384 0.47784 Eigenvalues --- 0.48003 0.48184 0.49764 0.50568 0.52141 Eigenvalues --- 0.53371 0.54084 0.54801 0.56035 0.59290 Eigenvalues --- 0.63225 0.66905 1.26107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.33092062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74926151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65017 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.061916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962518 7.976538 6.690072 2 9 0 -2.017274 10.804823 2.789893 3 9 0 2.370989 9.380245 -0.060173 4 8 0 1.086102 8.435265 4.457237 5 7 0 1.114062 11.200999 5.099612 6 7 0 2.097956 10.929525 5.983453 7 7 0 2.721481 12.601857 4.591109 8 7 0 -0.484292 7.381174 6.490655 9 7 0 3.759711 4.203499 11.983770 10 6 0 3.035348 11.794237 5.636932 11 6 0 1.504597 12.195361 4.278937 12 6 0 -0.112835 10.439038 5.104447 13 6 0 -0.055276 9.197292 4.171209 14 6 0 -1.348783 8.336845 4.372338 15 6 0 -1.355715 7.109388 3.451680 16 6 0 -1.468516 7.891460 5.803973 17 6 0 -2.181144 7.280747 8.049661 18 6 0 -0.860614 7.035201 7.770817 19 6 0 2.978847 4.687750 11.271184 20 6 0 0.126608 6.441843 8.683644 21 6 0 -0.106668 6.376972 10.065275 22 6 0 0.822385 5.801181 10.916227 23 6 0 2.016682 5.281599 10.396193 24 6 0 2.265210 5.349693 9.018691 25 6 0 1.326841 5.924852 8.175848 26 6 0 0.059168 9.650887 2.719798 27 6 0 1.176772 9.302206 1.959856 28 6 0 1.284495 9.731882 0.645645 29 6 0 0.311459 10.509831 0.036794 30 6 0 -0.808053 10.865461 0.782488 31 6 0 -0.913197 10.435057 2.095242 32 1 0 3.978319 11.847421 6.164159 33 1 0 0.877885 12.587098 3.489868 34 1 0 0.930471 8.013149 5.323457 35 1 0 -2.212023 8.965329 4.135462 36 1 0 -2.731239 7.072828 8.956067 37 1 0 -1.014869 6.796742 10.485646 38 1 0 0.635220 5.758144 11.983812 39 1 0 3.189920 4.949429 8.616849 40 1 0 1.515004 5.971864 7.109136 41 1 0 1.957062 8.698071 2.405416 42 1 0 0.430814 10.827296 -0.992950 43 1 0 -1.601443 11.471661 0.359183 44 1 0 -0.937882 11.093232 4.816798 45 1 0 -0.267777 10.114806 6.135100 46 1 0 -0.468168 6.498728 3.631723 47 1 0 -2.244012 6.499190 3.635065 48 1 0 -1.360472 7.415316 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909591 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646215 4.245678 4.790711 0.000000 5 N 5.435551 3.911140 5.614125 2.839491 0.000000 6 N 5.901512 5.210517 6.245016 3.094272 1.350156 7 N 7.622800 5.378616 5.668867 4.478044 2.191980 8 N 2.556527 5.269444 7.420395 2.777055 4.368157 9 N 9.351333 12.707415 13.182709 9.039067 10.166420 10 C 7.187373 5.883328 6.223000 4.058809 2.081342 11 C 6.600542 4.068712 5.244368 3.787512 1.347138 12 C 4.086418 3.019577 5.827840 2.423105 1.444258 13 C 4.035713 2.888187 4.881068 1.401871 2.498824 14 C 2.847078 3.006980 5.879842 2.438352 3.846805 15 C 3.717654 3.812067 5.601627 2.954922 5.055369 16 C 1.739096 4.227705 7.165646 2.938621 4.256628 17 C 1.715562 6.333334 9.534108 4.991325 5.910123 18 C 2.544037 6.352756 8.790158 4.090195 5.328090 19 C 8.191614 11.589309 12.279603 8.003513 9.164504 20 C 3.984007 7.639903 9.493460 4.770417 6.039033 21 C 4.701753 8.728542 10.848185 6.091745 7.029880 22 C 6.076023 9.956776 11.648572 6.980437 7.942047 23 C 6.766864 10.229105 11.236548 6.788430 7.994234 24 C 6.296978 9.321804 9.933897 5.631866 7.135973 25 C 4.981520 8.000357 8.992331 4.493127 6.111156 26 C 5.262805 2.376571 3.625742 2.356061 3.029713 27 C 6.423867 3.626120 2.347927 2.645132 3.669798 28 C 7.592988 4.080524 1.342497 4.030982 4.693099 29 C 7.835982 3.617952 2.350964 4.944109 5.172428 30 C 6.920054 2.344263 3.608636 4.795567 4.737581 31 C 5.599688 1.355821 4.067471 3.684479 3.704414 32 H 7.964643 6.958434 6.885693 4.787620 3.123314 33 H 6.800535 3.471082 5.011592 4.268123 2.137364 34 H 4.126057 4.785560 5.738250 0.976084 3.200969 35 H 2.840244 2.287404 6.227319 3.355911 4.121970 36 H 2.450492 7.242874 10.613646 6.055394 6.833767 37 H 4.426244 8.734651 11.373338 6.590944 7.275931 38 H 6.774118 10.818171 12.696065 8.001225 8.788979 39 H 7.122384 9.764933 9.777192 5.820607 7.467413 40 H 4.923671 7.381757 7.984282 3.644842 5.616297 41 H 6.563624 4.514595 2.591491 2.244462 3.772797 42 H 8.869631 4.505945 2.593898 5.987967 6.142133 43 H 7.358571 2.554592 4.508891 5.765124 5.469817 44 H 4.161982 2.314435 6.137410 3.360147 2.074143 45 H 3.484510 3.837612 6.773778 2.732960 2.039983 46 H 4.214167 4.653048 5.476682 2.616754 5.173925 47 H 3.468700 4.393654 6.576739 3.938783 5.960584 48 H 4.611226 3.474204 4.883677 3.353699 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417698 6.414109 0.000000 9 N 9.165407 11.236627 7.634363 0.000000 10 C 1.321554 1.358126 5.708926 9.921007 0.000000 11 C 2.204493 1.320416 5.658955 11.327835 2.085245 12 C 2.429161 3.602034 3.377882 10.060003 3.468596 13 C 3.304734 4.413361 2.976940 10.026376 4.294696 14 C 4.604095 5.899597 2.479500 10.055604 5.724802 15 C 5.738568 6.934626 3.173108 10.363800 6.782666 16 C 4.688473 6.419888 1.304078 8.895241 5.961909 17 C 5.991119 8.019447 2.306489 7.761471 7.307848 18 C 5.207069 7.343678 1.378451 6.864031 6.510023 19 C 8.227748 10.359669 6.488553 1.162767 9.069187 20 C 5.596119 7.837601 2.462669 5.394484 6.811120 21 C 6.499798 8.758659 3.732148 4.832546 7.670022 22 C 7.229057 9.479604 4.877445 3.510003 8.287635 23 C 7.167841 9.369200 5.090806 2.592461 8.130357 24 C 6.354147 8.509146 4.251781 3.512690 7.318577 25 C 5.517968 7.705697 2.870706 4.835513 6.619273 26 C 4.054998 4.392942 4.434672 11.366145 4.686284 27 C 4.436900 4.494143 5.194000 11.538945 4.815123 28 C 5.530666 5.086097 6.543591 12.854681 5.677300 29 C 6.223381 5.561166 7.216235 13.942400 6.358523 30 C 5.958106 5.475243 6.695390 13.809958 6.260989 31 C 4.942643 4.912765 5.369341 12.587748 5.475577 32 H 2.100226 2.150186 6.322093 9.609642 1.081661 33 H 3.233277 2.147509 6.161322 12.277460 3.145338 34 H 3.209964 4.979990 1.939922 8.177885 4.338825 35 H 5.084196 6.145845 3.322881 10.951373 6.147522 36 H 6.857965 8.908152 3.349941 7.715729 8.158547 37 H 6.858521 9.077733 4.072225 5.636125 8.055385 38 H 8.055252 10.287903 5.836292 3.489895 9.081735 39 H 6.624855 8.659427 4.892230 3.495316 7.466940 40 H 5.117168 7.193946 2.523066 5.650477 6.195068 41 H 4.219193 4.538848 4.937976 10.732921 4.603438 42 H 7.173563 6.291100 8.289603 14.944949 7.188456 43 H 6.753657 6.154203 7.454869 14.720706 7.032675 44 H 3.256408 3.964571 4.097185 10.995513 4.117108 45 H 2.506683 4.183898 2.765148 9.239652 3.738890 46 H 5.634500 6.952875 2.992067 9.638451 6.658671 47 H 6.632909 7.925446 3.468271 10.536403 7.740583 48 H 6.093640 6.953550 4.180974 11.328269 6.997048 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381305 1.554406 0.000000 14 C 4.799859 2.546128 1.566520 0.000000 15 C 5.893459 3.919561 2.562851 1.534376 0.000000 16 C 5.448733 2.969404 2.523562 1.504088 2.481460 17 C 7.208084 4.788214 4.820255 3.915466 4.674627 18 C 6.664435 4.388030 4.275557 3.671817 4.348054 19 C 10.364804 8.981339 8.941562 8.924032 9.262689 20 C 7.375857 5.370806 5.290336 4.935096 5.478718 21 C 8.362507 6.411726 6.534284 6.147640 6.770243 22 C 9.241459 7.494074 7.602574 7.346159 7.885112 23 C 9.245710 7.690032 7.640424 7.546370 7.933482 24 C 8.361039 6.846739 6.609596 6.600956 6.870171 25 C 7.384903 5.646596 5.353153 5.238641 5.560305 26 C 3.315799 2.517402 1.524939 2.537700 2.999460 27 C 3.722359 3.583842 2.533580 3.623592 3.667080 28 C 4.395223 4.725835 3.809248 4.771638 4.660688 29 C 4.718090 5.085877 4.353233 5.125936 5.099404 30 C 4.397970 4.398238 3.851349 4.424174 4.640323 31 C 3.703096 3.113825 2.564708 3.126883 3.618815 32 H 3.129604 4.454668 5.221582 6.626672 7.632720 33 H 1.081136 2.864010 3.581312 4.878674 5.915719 34 H 4.348740 2.649791 1.923946 2.490864 3.089819 35 H 4.926149 2.741776 2.169480 1.093748 2.155305 36 H 8.127619 5.746511 5.879541 4.951716 5.673772 37 H 8.603256 6.560281 6.823165 6.313156 7.049156 38 H 10.077632 8.354401 8.563953 8.277711 8.864929 39 H 8.611696 7.306227 6.952651 7.077449 7.211601 40 H 6.836816 5.159872 4.636872 4.613510 4.786646 41 H 3.993225 3.821022 2.723371 3.863661 3.820088 42 H 5.551343 6.133885 5.437070 6.177024 6.063765 43 H 5.053286 5.079350 4.700524 5.098659 5.352882 44 H 2.733072 1.091520 2.188691 2.822066 4.231920 45 H 3.303840 1.091503 2.178039 2.727095 4.173354 46 H 6.063193 4.221518 2.782764 2.168563 1.092273 47 H 6.849306 4.714170 3.515362 2.173012 1.093181 48 H 5.880294 4.242538 2.829617 2.174621 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612666 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231723 0.000000 21 C 4.723028 3.030339 2.503246 3.718614 1.402687 22 C 5.979351 4.407664 3.774771 2.452764 2.424661 23 C 6.328227 5.208123 4.271598 1.429696 2.802029 24 C 5.543979 4.943486 3.764161 2.453807 2.424597 25 C 4.160211 3.763022 2.486339 3.720303 1.402033 26 C 3.865428 6.248520 5.761996 10.309387 6.772737 27 C 4.874934 7.242073 6.561823 10.547109 7.381995 28 C 6.129810 8.534529 7.914648 11.883442 8.762106 29 C 6.579098 8.991446 8.559318 12.931478 9.557757 30 C 5.873347 8.218720 7.969341 12.748234 9.103310 31 C 4.531330 6.856564 6.616187 11.505540 7.773931 32 H 6.741466 7.896114 7.010997 8.851076 7.099561 33 H 5.736697 7.635885 7.223050 11.285505 8.081082 34 H 2.449661 4.201280 3.186524 7.115447 3.795531 35 H 2.118945 4.261423 4.332148 9.806189 5.702906 36 H 3.492897 1.080466 2.214831 6.607076 2.939327 37 H 4.829313 2.743807 2.729644 4.584178 2.162437 38 H 6.867834 5.072254 4.649486 2.673232 3.408407 39 H 6.186181 5.882608 4.633901 2.675542 3.408173 40 H 3.780171 4.032279 2.685530 4.595044 2.151186 41 H 4.892381 7.140803 6.284263 9.784098 6.917896 42 H 7.643608 10.058288 9.635942 13.949748 10.628321 43 H 6.517764 8.777430 8.669678 13.640831 9.878354 44 H 3.392261 5.150937 5.019942 9.901014 6.141748 45 H 2.548467 3.918981 3.537088 8.146954 4.487903 46 H 2.767501 4.802501 4.192125 8.574551 5.087131 47 H 2.691462 4.483687 4.393807 9.427083 5.577749 48 H 3.436175 5.707908 5.404760 10.243046 6.527617 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043758 9.087584 9.047075 7.939959 6.727467 27 C 8.712177 9.622856 9.383097 8.162978 7.075846 28 C 10.095553 11.006763 10.743105 9.501226 8.437964 29 C 10.854759 11.865686 11.728569 10.541283 9.396661 30 C 10.334825 11.445433 11.470918 10.378039 9.144898 31 C 8.979976 10.114091 10.200397 9.159550 7.895156 32 H 7.863309 8.312586 8.054076 7.300929 6.793677 33 H 9.097856 10.059948 10.117534 9.212632 8.157542 34 H 5.122262 6.015278 5.862923 4.746608 3.557278 35 H 6.804028 8.074543 8.405269 7.547474 6.171934 36 H 2.933076 4.252947 5.274961 5.285606 4.288894 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157792 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396010 2.143900 1.084200 41 H 8.265587 9.061643 8.690705 7.419030 6.433180 42 H 11.932251 12.932272 12.766452 11.558637 10.435692 43 H 11.063382 12.226221 12.334880 11.287896 10.022085 44 H 7.104966 8.264828 8.581036 7.804099 6.566913 45 H 5.426199 6.531079 6.836340 6.118613 4.925766 46 H 6.444850 7.430754 7.308483 6.149070 4.919396 47 H 6.777225 7.931289 8.083866 7.116029 5.805133 48 H 7.833634 8.935944 8.936132 7.822034 6.540092 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661106 5.657115 6.495090 7.264958 7.268836 33 H 3.143984 3.636040 4.050580 4.069349 3.624408 34 H 3.196935 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101715 36 H 7.302316 8.318031 9.605197 10.031173 9.213582 37 H 8.343146 9.152580 10.522725 11.168021 10.523712 38 H 10.065149 10.645813 12.031882 12.861360 12.395055 39 H 8.165814 8.204571 9.489078 10.621721 10.600020 40 H 5.909396 6.141715 7.481149 8.488798 8.328887 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492182 5.717543 6.138477 5.431927 46 H 3.323522 3.655195 4.737275 5.442452 5.225133 47 H 4.009432 4.729163 5.642454 5.963491 5.409574 48 H 2.667158 3.192810 3.930577 4.238951 3.851445 31 32 33 34 35 31 C 0.000000 32 H 6.517498 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436905 4.969688 4.928065 0.000000 35 H 2.830114 7.123369 4.804324 3.491883 0.000000 36 H 7.853711 8.695381 8.562259 5.242917 5.204746 37 H 9.145848 8.313635 9.276402 5.649087 6.816214 38 H 11.047847 9.062227 10.901402 7.037936 8.943680 39 H 9.458279 7.363392 9.485010 5.033678 8.086487 40 H 7.138305 6.440735 7.567453 2.774378 5.629769 41 H 3.369231 5.303964 4.179138 3.168276 4.521698 42 H 3.390745 8.052928 4.836573 6.932970 6.062352 43 H 2.135915 8.060564 4.146379 6.558652 4.573269 44 H 2.800119 5.152981 2.699886 3.637906 2.572086 45 H 4.103605 4.586080 3.797634 2.551769 3.016610 46 H 4.248942 7.402228 6.237005 2.666763 3.062500 47 H 4.430933 8.585877 6.843241 3.901292 2.516597 48 H 3.068126 7.892724 5.739302 3.759903 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315548 0.000000 38 H 4.714730 2.458858 0.000000 39 H 6.299526 4.958348 4.303133 0.000000 40 H 4.759607 4.299011 4.958040 2.474654 0.000000 41 H 8.217823 8.816889 10.106241 7.358950 5.454595 42 H 11.094032 12.251266 13.933213 11.597854 9.507601 43 H 9.722787 11.168894 13.144540 11.562254 9.247804 44 H 6.042626 7.113479 9.072150 8.320183 6.123715 45 H 4.824948 5.522222 7.348696 6.692971 4.614220 46 H 5.813753 6.882147 8.457146 6.374434 4.037692 47 H 5.373967 6.966333 8.862319 7.533097 5.145624 48 H 6.703985 8.113982 9.926099 8.087199 5.701124 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464556 5.974715 4.522594 0.000000 45 H 4.568106 7.197553 6.081195 1.773211 0.000000 46 H 3.496094 6.397833 6.060024 4.768071 4.402620 47 H 4.898585 6.877915 5.989137 4.920131 4.819580 48 H 3.556895 5.136194 4.548385 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301465 0.0722048 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718765399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000034 -0.000021 0.000029 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000492 -0.000000728 -0.000000692 2 9 0.000000153 -0.000000087 -0.000000112 3 9 0.000001042 0.000001152 0.000000302 4 8 0.000000605 0.000000123 -0.000000194 5 7 -0.000000631 0.000000838 -0.000000146 6 7 -0.000000150 0.000000189 0.000001108 7 7 -0.000000736 0.000000645 0.000000778 8 7 -0.000000470 -0.000000139 -0.000000414 9 7 -0.000000313 -0.000000421 -0.000000095 10 6 -0.000000549 0.000000219 0.000001075 11 6 -0.000000747 0.000000074 0.000001107 12 6 -0.000000245 -0.000000836 -0.000000050 13 6 -0.000000329 0.000001120 0.000000004 14 6 0.000000169 -0.000000230 -0.000000394 15 6 0.000000661 -0.000000101 -0.000000450 16 6 0.000000664 -0.000000408 -0.000000503 17 6 -0.000000028 -0.000000668 -0.000000918 18 6 -0.000000002 -0.000000906 0.000000068 19 6 -0.000000137 -0.000000539 0.000000024 20 6 -0.000000139 -0.000000523 -0.000000286 21 6 -0.000000449 -0.000000685 -0.000000948 22 6 -0.000000100 -0.000000869 -0.000000342 23 6 -0.000000543 -0.000000326 -0.000000189 24 6 -0.000000213 -0.000000162 -0.000000360 25 6 -0.000000065 -0.000000282 -0.000000046 26 6 0.000000396 0.000000160 0.000000187 27 6 0.000000513 0.000000688 0.000000258 28 6 0.000000136 0.000001073 0.000000736 29 6 0.000000717 0.000000770 0.000000138 30 6 0.000000403 0.000000488 0.000000163 31 6 0.000000052 0.000000550 0.000000237 32 1 -0.000000632 0.000000580 0.000001155 33 1 -0.000000321 0.000000414 0.000000853 34 1 0.000000039 -0.000000012 0.000000414 35 1 0.000000090 -0.000000235 -0.000000345 36 1 -0.000000197 -0.000001145 -0.000000700 37 1 -0.000000540 -0.000000952 -0.000000474 38 1 -0.000000551 -0.000000947 -0.000000347 39 1 0.000000077 -0.000000025 0.000000027 40 1 0.000000101 -0.000000059 -0.000000178 41 1 0.000000518 0.000000797 0.000000260 42 1 0.000000674 0.000001006 0.000000413 43 1 0.000000316 0.000000441 0.000000170 44 1 -0.000000296 -0.000000085 0.000000068 45 1 -0.000000430 -0.000000097 0.000000289 46 1 0.000000634 0.000000164 -0.000000499 47 1 0.000000613 -0.000000204 -0.000000756 48 1 0.000000732 0.000000183 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001155 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000129 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 43 DE= 2.23D-11 DEPred=-3.06D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00230 0.00270 0.00315 0.00367 0.00716 Eigenvalues --- 0.00803 0.00961 0.01393 0.01519 0.01617 Eigenvalues --- 0.01794 0.01873 0.02014 0.02059 0.02067 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02190 0.02203 0.02208 0.02223 0.02229 Eigenvalues --- 0.02237 0.02252 0.02261 0.02267 0.02379 Eigenvalues --- 0.02430 0.02478 0.02911 0.03141 0.04420 Eigenvalues --- 0.04676 0.04886 0.05178 0.05347 0.05556 Eigenvalues --- 0.05604 0.05918 0.06503 0.06680 0.07180 Eigenvalues --- 0.07273 0.08315 0.08802 0.09626 0.12692 Eigenvalues --- 0.14919 0.15433 0.15811 0.15889 0.15926 Eigenvalues --- 0.15996 0.15998 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16092 0.16139 0.16754 0.18668 Eigenvalues --- 0.19116 0.19273 0.20947 0.21793 0.21927 Eigenvalues --- 0.22159 0.22839 0.22993 0.23429 0.23668 Eigenvalues --- 0.23891 0.24005 0.24705 0.24890 0.24964 Eigenvalues --- 0.25091 0.25108 0.25189 0.25833 0.26537 Eigenvalues --- 0.27770 0.29113 0.29772 0.30203 0.31238 Eigenvalues --- 0.32228 0.33350 0.33971 0.34445 0.34526 Eigenvalues --- 0.34592 0.34684 0.34811 0.34948 0.35329 Eigenvalues --- 0.35415 0.35453 0.35464 0.35490 0.35497 Eigenvalues --- 0.35679 0.35901 0.35973 0.36204 0.36325 Eigenvalues --- 0.38653 0.39659 0.41136 0.41797 0.42335 Eigenvalues --- 0.43018 0.44352 0.45066 0.45383 0.46535 Eigenvalues --- 0.46703 0.46904 0.47300 0.47394 0.47761 Eigenvalues --- 0.47993 0.48179 0.49580 0.50505 0.52134 Eigenvalues --- 0.52861 0.53854 0.54505 0.56010 0.59194 Eigenvalues --- 0.62897 0.66702 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.49000981D-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: 0.32618 0.67382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 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0.00000 -0.00000 0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 -0.00000 0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.206270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976557 6.690076 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371011 9.380272 -0.060160 4 8 0 1.086111 8.435269 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097951 10.929541 5.983437 7 7 0 2.721435 12.601898 4.591106 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759693 4.203457 11.983767 10 6 0 3.035326 11.794269 5.636915 11 6 0 1.504552 12.195389 4.278945 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181133 7.280769 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978833 4.687717 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106635 6.377034 10.065283 22 6 0 0.822414 5.801234 10.916235 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265171 5.349604 9.018681 25 6 0 1.326807 5.924774 8.175838 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808048 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978303 11.847460 6.164131 33 1 0 0.877825 12.587129 3.489890 34 1 0 0.930479 8.013149 5.323459 35 1 0 -2.212018 8.965309 4.135451 36 1 0 -2.731224 7.072862 8.956077 37 1 0 -1.014805 6.796865 10.485658 38 1 0 0.635274 5.758249 11.983826 39 1 0 3.189852 4.949282 8.616832 40 1 0 1.514945 5.971736 7.109119 41 1 0 1.957079 8.698090 2.405425 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937899 11.093217 4.816801 45 1 0 -0.267782 10.114799 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243985 6.499170 3.635059 48 1 0 -1.360442 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911132 5.614118 2.839498 0.000000 6 N 5.901498 5.210509 6.244987 3.094266 1.350156 7 N 7.622771 5.378598 5.668858 4.478058 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707422 13.182717 9.039074 10.166456 10 C 7.187355 5.883314 6.222970 4.058811 2.081342 11 C 6.600508 4.068696 5.244375 3.787530 1.347137 12 C 4.086389 3.019577 5.827838 2.423105 1.444258 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910101 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279611 8.003520 9.164536 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728521 10.848169 6.091724 7.029843 22 C 6.076025 9.956761 11.648559 6.980421 7.942024 23 C 6.766863 10.229108 11.236554 6.788435 7.994261 24 C 6.296975 9.321826 9.933924 5.631895 7.136047 25 C 4.981518 8.000379 8.992358 4.493160 6.111229 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964631 6.958420 6.885652 4.787619 3.123314 33 H 6.800493 3.471064 5.011626 4.268148 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055388 6.833741 37 H 4.426247 8.734610 11.373303 6.590905 7.275849 38 H 6.774121 10.818144 12.696040 8.001198 8.788929 39 H 7.122381 9.764969 9.777237 5.820656 7.467526 40 H 4.923665 7.381796 7.984331 3.644908 5.616419 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469806 44 H 4.161942 2.314434 6.137411 3.360147 2.074141 45 H 3.484482 3.837616 6.773776 2.732959 2.039984 46 H 4.214184 4.653053 5.476694 2.616752 5.173927 47 H 3.468728 4.393657 6.576746 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165453 11.236691 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921072 0.000000 11 C 2.204493 1.320416 5.658969 11.327882 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304728 4.413363 2.976944 10.026384 4.294693 14 C 4.604097 5.899598 2.479499 10.055603 5.724803 15 C 5.738564 6.934629 3.173099 10.363784 6.782664 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991109 8.019428 2.306489 7.761469 7.307838 18 C 5.207077 7.343683 1.378451 6.864030 6.510034 19 C 8.227792 10.359726 6.488553 1.162767 9.069247 20 C 5.596139 7.837622 2.462670 5.394484 6.811145 21 C 6.499767 8.758625 3.732142 4.832547 7.669993 22 C 7.229040 9.479587 4.877441 3.510004 8.287622 23 C 7.167880 9.369248 5.090806 2.592462 8.130408 24 C 6.354239 8.509251 4.251786 3.512689 7.318687 25 C 5.518058 7.705795 2.870712 4.835513 6.619376 26 C 4.054983 4.392935 4.434674 11.366152 4.686269 27 C 4.436877 4.494138 5.194003 11.538953 4.815101 28 C 5.530640 5.086085 6.543593 12.854688 5.677273 29 C 6.223357 5.561148 7.216237 13.942408 6.358495 30 C 5.958088 5.475221 6.695392 13.809966 6.260964 31 C 4.942629 4.912748 5.369342 12.587755 5.475558 32 H 2.100226 2.150186 6.322118 9.609721 1.081661 33 H 3.233278 2.147509 6.161333 12.277502 3.145338 34 H 3.209969 4.980008 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908126 3.349940 7.715724 8.158531 37 H 6.858443 9.077645 4.072215 5.636127 8.055304 38 H 8.055206 10.287852 5.836286 3.489896 9.081689 39 H 6.624991 8.659585 4.892238 3.495314 7.467103 40 H 5.117312 7.194099 2.523076 5.650477 6.195227 41 H 4.219170 4.538851 4.937980 10.732929 4.603419 42 H 7.173538 6.291080 8.289605 14.944957 7.188426 43 H 6.753640 6.154179 7.454869 14.720714 7.032650 44 H 3.256412 3.964566 4.097183 10.995525 4.117109 45 H 2.506690 4.183898 2.765153 9.239664 3.738895 46 H 5.634494 6.952883 2.992054 9.638429 6.658670 47 H 6.632908 7.925448 3.468262 10.536383 7.740583 48 H 6.093631 6.953548 4.180966 11.328252 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664433 4.388020 4.275554 3.671817 4.348053 19 C 10.364845 8.981352 8.941569 8.924032 9.262675 20 C 7.375869 5.370804 5.290337 4.935095 5.478711 21 C 8.362468 6.411688 6.534262 6.147633 6.770245 22 C 9.241436 7.494047 7.602559 7.346153 7.885110 23 C 9.245743 7.690041 7.640430 7.546369 7.933469 24 C 8.361124 6.846783 6.609623 6.600960 6.870148 25 C 7.384983 5.646641 5.353182 5.238646 5.560283 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722366 3.583840 2.533580 3.623594 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221576 6.626673 7.632715 33 H 1.081136 2.864008 3.581322 4.878675 5.915730 34 H 4.348758 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169481 1.093748 2.155305 36 H 8.127586 5.746483 5.879531 4.951717 5.673785 37 H 8.603168 6.560208 6.823123 6.313143 7.049166 38 H 10.077579 8.354355 8.563927 8.277703 8.864932 39 H 8.611827 7.306298 6.952695 7.077457 7.211571 40 H 6.836947 5.159955 4.636928 4.613520 4.786610 41 H 3.993240 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053271 5.079349 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188688 2.822061 4.231917 45 H 3.303837 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896110 7.011013 8.851148 7.099594 33 H 5.736690 7.635852 7.223044 11.285541 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392247 5.150904 5.019927 9.901023 6.141741 45 H 2.548463 3.918953 3.537077 8.146965 4.487900 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691466 4.483705 4.393810 9.427066 5.577743 48 H 3.436175 5.707917 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939984 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095535 11.006748 10.743111 9.501252 8.437990 29 C 10.854740 11.865672 11.728575 10.541308 9.396685 30 C 10.334805 11.445418 11.470922 10.378062 9.144921 31 C 8.979955 10.114076 10.200402 9.159573 7.895180 32 H 7.863285 8.312580 8.054139 7.301055 6.793791 33 H 9.097814 10.059922 10.117562 9.212709 8.157614 34 H 5.122242 6.015263 5.862927 4.746634 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252951 5.274955 5.285593 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061630 8.690711 7.419058 6.433210 42 H 11.932232 12.932258 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287918 10.022106 44 H 7.104924 8.264798 8.581041 7.804136 6.566950 45 H 5.426156 6.531049 6.836348 6.118656 4.925812 46 H 6.444850 7.430749 7.308466 6.149040 4.919367 47 H 6.777239 7.931295 8.083851 7.115994 5.805098 48 H 7.833633 8.935939 8.936118 7.822013 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657086 6.495053 7.264922 7.268807 33 H 3.144000 3.636069 4.050607 4.069365 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343107 9.152543 10.522688 11.167983 10.523673 38 H 10.065123 10.645787 12.031856 12.861334 12.395028 39 H 8.165857 8.204617 9.489122 10.621763 10.600061 40 H 5.909446 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517476 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969698 4.928087 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853701 8.695373 8.562218 5.242912 5.204745 37 H 9.145809 8.313557 9.276312 5.649051 6.816201 38 H 11.047820 9.062184 10.901347 7.037912 8.943673 39 H 9.458319 7.363576 9.485131 5.033722 8.086498 40 H 7.138348 6.440905 7.567573 2.774446 5.629781 41 H 3.369232 5.303937 4.179172 3.168277 4.521699 42 H 3.390745 8.052889 4.836588 6.932971 6.062351 43 H 2.135914 8.060535 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699874 3.637906 2.572082 45 H 4.103607 4.586087 3.797628 2.551769 3.016618 46 H 4.248951 7.402225 6.237024 2.666755 3.062500 47 H 4.430938 8.585877 6.843246 3.901288 2.516596 48 H 3.068134 7.892712 5.739315 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816855 10.106216 7.358999 5.454652 42 H 11.094028 12.251229 13.933187 11.597896 9.507645 43 H 9.722777 11.168854 13.144513 11.562292 9.247843 44 H 6.042589 7.113403 9.072101 8.320247 6.123785 45 H 4.824918 5.522143 7.348647 6.693040 4.614304 46 H 5.813765 6.882156 8.457147 6.374395 4.037645 47 H 5.373990 6.966364 8.862337 7.533047 5.145565 48 H 6.703998 8.113987 9.926098 8.087171 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773211 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556896 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717960019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000024 0.000014 -0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000034 -0.000000810 -0.000000622 2 9 0.000000022 0.000000006 -0.000000031 3 9 0.000000762 0.000001227 0.000000495 4 8 0.000000162 0.000000280 0.000000172 5 7 -0.000000509 0.000000060 0.000000593 6 7 -0.000000512 0.000000262 0.000000683 7 7 -0.000000506 0.000000436 0.000001188 8 7 0.000000099 -0.000000290 -0.000000409 9 7 -0.000000364 -0.000000375 -0.000000119 10 6 -0.000000595 0.000000610 0.000000824 11 6 -0.000000355 0.000000487 0.000000763 12 6 -0.000000283 0.000000010 0.000000231 13 6 0.000000120 0.000000031 0.000000032 14 6 0.000000205 -0.000000114 -0.000000285 15 6 0.000000589 0.000000034 -0.000000502 16 6 0.000000003 -0.000000359 -0.000000431 17 6 -0.000000328 -0.000000850 -0.000000585 18 6 -0.000000200 -0.000000541 -0.000000437 19 6 -0.000000248 -0.000000468 -0.000000101 20 6 -0.000000169 -0.000000558 -0.000000294 21 6 -0.000000414 -0.000000797 -0.000000347 22 6 -0.000000494 -0.000000752 -0.000000338 23 6 -0.000000249 -0.000000470 -0.000000217 24 6 0.000000017 -0.000000217 -0.000000158 25 6 0.000000025 -0.000000244 -0.000000284 26 6 0.000000230 0.000000409 0.000000130 27 6 0.000000463 0.000000690 0.000000251 28 6 0.000000638 0.000000905 0.000000321 29 6 0.000000543 0.000000850 0.000000317 30 6 0.000000383 0.000000519 0.000000165 31 6 0.000000257 0.000000284 0.000000064 32 1 -0.000000770 0.000000525 0.000001118 33 1 -0.000000435 0.000000412 0.000000676 34 1 0.000000134 0.000000150 -0.000000035 35 1 0.000000150 -0.000000258 -0.000000366 36 1 -0.000000316 -0.000001091 -0.000000765 37 1 -0.000000538 -0.000001031 -0.000000510 38 1 -0.000000612 -0.000000969 -0.000000374 39 1 0.000000120 0.000000023 -0.000000078 40 1 0.000000182 -0.000000031 -0.000000227 41 1 0.000000493 0.000000759 0.000000307 42 1 0.000000682 0.000001020 0.000000374 43 1 0.000000339 0.000000448 0.000000129 44 1 -0.000000366 -0.000000112 0.000000176 45 1 -0.000000403 -0.000000229 0.000000171 46 1 0.000000681 0.000000130 -0.000000448 47 1 0.000000678 -0.000000173 -0.000000751 48 1 0.000000718 0.000000171 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000484 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 0.000000027 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 44 DE= -2.91D-11 DEPred=-7.21D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00176 0.00237 0.00305 0.00358 0.00734 Eigenvalues --- 0.00830 0.00960 0.01377 0.01558 0.01631 Eigenvalues --- 0.01793 0.01874 0.02016 0.02058 0.02068 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02183 Eigenvalues --- 0.02193 0.02203 0.02208 0.02223 0.02230 Eigenvalues --- 0.02236 0.02251 0.02260 0.02268 0.02380 Eigenvalues --- 0.02433 0.02478 0.02912 0.03148 0.04465 Eigenvalues --- 0.04703 0.04861 0.05171 0.05370 0.05550 Eigenvalues --- 0.05612 0.05930 0.06514 0.06704 0.07224 Eigenvalues --- 0.07347 0.08316 0.08798 0.09663 0.12702 Eigenvalues --- 0.14888 0.15479 0.15864 0.15905 0.15936 Eigenvalues --- 0.15996 0.15999 0.16002 0.16005 0.16010 Eigenvalues --- 0.16013 0.16096 0.16142 0.16746 0.18696 Eigenvalues --- 0.19057 0.19712 0.20897 0.21824 0.22040 Eigenvalues --- 0.22178 0.22746 0.22954 0.23451 0.23681 Eigenvalues --- 0.23999 0.24411 0.24726 0.24897 0.24952 Eigenvalues --- 0.25084 0.25128 0.25199 0.25839 0.26650 Eigenvalues --- 0.27872 0.29088 0.29837 0.30306 0.31413 Eigenvalues --- 0.32419 0.33333 0.33815 0.34448 0.34525 Eigenvalues --- 0.34602 0.34703 0.34808 0.35007 0.35329 Eigenvalues --- 0.35415 0.35458 0.35465 0.35494 0.35499 Eigenvalues --- 0.35680 0.35937 0.35976 0.36234 0.36271 Eigenvalues --- 0.38677 0.39632 0.41208 0.41792 0.42372 Eigenvalues --- 0.43151 0.44364 0.45383 0.45747 0.46534 Eigenvalues --- 0.46764 0.46904 0.47262 0.47438 0.47723 Eigenvalues --- 0.48015 0.48162 0.49750 0.50440 0.52147 Eigenvalues --- 0.53344 0.53903 0.54530 0.55956 0.59240 Eigenvalues --- 0.63197 0.66901 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.41679805D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84641 0.15359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 -0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 -0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 -0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 0.00000 1.90184 A17 1.85508 0.00000 -0.00000 0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 0.00000 1.92683 A19 1.91226 0.00000 -0.00000 0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 -0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 0.00000 1.93058 A36 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 0.00000 -0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 -0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 -0.00000 0.00000 -0.00000 1.92831 A43 2.10714 0.00000 -0.00000 0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A50 2.07381 0.00000 -0.00000 0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 0.00000 2.09766 A53 2.07614 0.00000 -0.00000 0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.635993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976554 6.690075 2 9 0 -2.017276 10.804809 2.789890 3 9 0 2.371008 9.380268 -0.060162 4 8 0 1.086109 8.435269 4.457240 5 7 0 1.114044 11.201009 5.099612 6 7 0 2.097951 10.929538 5.983440 7 7 0 2.721443 12.601891 4.591107 8 7 0 -0.484289 7.381162 6.490651 9 7 0 3.759697 4.203464 11.983767 10 6 0 3.035330 11.794263 5.636917 11 6 0 1.504559 12.195384 4.278944 12 6 0 -0.112843 10.439033 5.104448 13 6 0 -0.055273 9.197291 4.171209 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355694 7.109375 3.451679 16 6 0 -1.468510 7.891454 5.803969 17 6 0 -2.181135 7.280765 8.049666 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978836 4.687723 11.271182 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106640 6.377025 10.065282 22 6 0 0.822410 5.801226 10.916234 23 6 0 2.016674 5.281580 10.396191 24 6 0 2.265177 5.349618 9.018682 25 6 0 1.326813 5.924786 8.175839 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176783 9.302217 1.959862 28 6 0 1.284508 9.731896 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865459 0.782489 31 6 0 -0.913195 10.435053 2.095242 32 1 0 3.978306 11.847453 6.164135 33 1 0 0.877835 12.587124 3.489887 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212019 8.965312 4.135453 36 1 0 -2.731227 7.072855 8.956075 37 1 0 -1.014815 6.796847 10.485656 38 1 0 0.635266 5.758233 11.983824 39 1 0 3.189863 4.949305 8.616834 40 1 0 1.514954 5.971756 7.109122 41 1 0 1.957077 8.698087 2.405423 42 1 0 0.430825 10.827305 -0.992945 43 1 0 -1.601442 11.471653 0.359182 44 1 0 -0.937897 11.093220 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468144 6.498721 3.631729 47 1 0 -2.243989 6.499173 3.635059 48 1 0 -1.360446 7.415301 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435529 3.911133 5.614119 2.839497 0.000000 6 N 5.901500 5.210511 6.244992 3.094268 1.350156 7 N 7.622776 5.378601 5.668859 4.478055 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368168 9 N 9.351333 12.707421 13.182715 9.039073 10.166450 10 C 7.187358 5.883316 6.222974 4.058811 2.081342 11 C 6.600514 4.068699 5.244374 3.787527 1.347138 12 C 4.086394 3.019576 5.827838 2.423105 1.444258 13 C 4.035704 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812071 5.601632 2.954920 5.055369 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333323 9.534109 4.991321 5.910105 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589314 12.279609 8.003519 9.164531 20 C 3.984008 7.639901 9.493463 4.770418 6.039041 21 C 4.701755 8.728524 10.848171 6.091727 7.029848 22 C 6.076025 9.956763 11.648561 6.980424 7.942027 23 C 6.766864 10.229108 11.236553 6.788434 7.994256 24 C 6.296975 9.321822 9.933919 5.631890 7.136035 25 C 4.981518 8.000376 8.992353 4.493155 6.111217 26 C 5.262798 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835978 3.617952 2.350964 4.944110 5.172421 30 C 6.920046 2.344263 3.608636 4.795567 4.737573 31 C 5.599678 1.355821 4.067471 3.684480 3.704407 32 H 7.964633 6.958422 6.885658 4.787618 3.123314 33 H 6.800500 3.471067 5.011620 4.268144 2.137364 34 H 4.126054 4.785561 5.738251 0.976084 3.200977 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613647 6.055389 6.833745 37 H 4.426247 8.734616 11.373309 6.590911 7.275862 38 H 6.774121 10.818148 12.696044 8.001202 8.788937 39 H 7.122381 9.764964 9.777230 5.820648 7.467508 40 H 4.923666 7.381790 7.984323 3.644898 5.616400 41 H 6.563625 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142125 43 H 7.358562 2.554592 4.508891 5.765124 5.469808 44 H 4.161949 2.314434 6.137410 3.360147 2.074142 45 H 3.484487 3.837615 6.773776 2.732960 2.039984 46 H 4.214181 4.653053 5.476693 2.616752 5.173927 47 H 3.468723 4.393656 6.576745 3.938782 5.960585 48 H 4.611239 3.474210 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417714 6.414125 0.000000 9 N 9.165445 11.236680 7.634363 0.000000 10 C 1.321554 1.358126 5.708944 9.921060 0.000000 11 C 2.204493 1.320416 5.658966 11.327874 2.085245 12 C 2.429163 3.602034 3.377885 10.060015 3.468596 13 C 3.304729 4.413362 2.976943 10.026383 4.294693 14 C 4.604096 5.899597 2.479499 10.055603 5.724803 15 C 5.738565 6.934628 3.173101 10.363786 6.782664 16 C 4.688476 6.419888 1.304078 8.895241 5.961912 17 C 5.991111 8.019431 2.306489 7.761470 7.307840 18 C 5.207076 7.343682 1.378452 6.864031 6.510032 19 C 8.227784 10.359716 6.488554 1.162767 9.069237 20 C 5.596135 7.837618 2.462670 5.394484 6.811141 21 C 6.499771 8.758630 3.732143 4.832547 7.669997 22 C 7.229042 9.479589 4.877442 3.510004 8.287623 23 C 7.167873 9.369240 5.090806 2.592462 8.130399 24 C 6.354224 8.509234 4.251785 3.512689 7.318669 25 C 5.518044 7.705779 2.870711 4.835513 6.619359 26 C 4.054985 4.392935 4.434673 11.366151 4.686271 27 C 4.436881 4.494138 5.194003 11.538951 4.815104 28 C 5.530644 5.086085 6.543593 12.854687 5.677276 29 C 6.223361 5.561150 7.216236 13.942407 6.358499 30 C 5.958091 5.475224 6.695391 13.809964 6.260968 31 C 4.942631 4.912750 5.369342 12.587754 5.475560 32 H 2.100226 2.150186 6.322113 9.609707 1.081661 33 H 3.233278 2.147509 6.161331 12.277495 3.145338 34 H 3.209968 4.980005 1.939925 8.177890 4.338834 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857953 8.908131 3.349940 7.715725 8.158534 37 H 6.858455 9.077658 4.072217 5.636127 8.055316 38 H 8.055212 10.287859 5.836287 3.489896 9.081695 39 H 6.624970 8.659559 4.892237 3.495314 7.467077 40 H 5.117289 7.194074 2.523075 5.650477 6.195201 41 H 4.219174 4.538849 4.937980 10.732928 4.603422 42 H 7.173543 6.291082 8.289605 14.944956 7.188430 43 H 6.753643 6.154182 7.454869 14.720712 7.032654 44 H 3.256411 3.964567 4.097183 10.995523 4.117109 45 H 2.506690 4.183898 2.765152 9.239662 3.738894 46 H 5.634495 6.952881 2.992056 9.638433 6.658670 47 H 6.632909 7.925447 3.468264 10.536387 7.740583 48 H 6.093633 6.953548 4.180967 11.328255 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788193 4.820248 3.915466 4.674635 18 C 6.664433 4.388022 4.275555 3.671817 4.348053 19 C 10.364838 8.981350 8.941568 8.924032 9.262677 20 C 7.375867 5.370804 5.290337 4.935095 5.478712 21 C 8.362474 6.411694 6.534266 6.147634 6.770245 22 C 9.241439 7.494051 7.602561 7.346154 7.885111 23 C 9.245737 7.690039 7.640429 7.546369 7.933471 24 C 8.361111 6.846776 6.609619 6.600959 6.870151 25 C 7.384970 5.646634 5.353177 5.238645 5.560286 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660694 29 C 4.718086 5.085876 4.353233 5.125937 5.099411 30 C 4.397961 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626672 7.632716 33 H 1.081136 2.864008 3.581320 4.878675 5.915728 34 H 4.348755 2.649792 1.923948 2.490864 3.089814 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127591 5.746488 5.879532 4.951717 5.673783 37 H 8.603181 6.560219 6.823130 6.313146 7.049164 38 H 10.077587 8.354362 8.563931 8.277704 8.864931 39 H 8.611806 7.306287 6.952688 7.077456 7.211576 40 H 6.836927 5.159942 4.636919 4.613518 4.786615 41 H 3.993237 3.821020 2.723372 3.863664 3.820092 42 H 5.551339 6.133884 5.437069 6.177025 6.063772 43 H 5.053273 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453808 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309392 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534527 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856556 6.616185 11.505546 7.773930 32 H 6.741472 7.896111 7.011011 8.851136 7.099588 33 H 5.736691 7.635858 7.223045 11.285535 8.081088 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829306 2.743817 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032270 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777422 8.669675 13.640836 9.878353 44 H 3.392250 5.150910 5.019929 9.901022 6.141742 45 H 2.548464 3.918958 3.537079 8.146964 4.487901 46 H 2.767501 4.802509 4.192123 8.574534 5.087122 47 H 2.691465 4.483702 4.393809 9.427069 5.577744 48 H 3.436175 5.707915 5.404759 10.243033 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043741 9.087571 9.047079 7.939980 6.727489 27 C 8.712161 9.622843 9.383101 8.163001 7.075869 28 C 10.095537 11.006751 10.743110 9.501248 8.437986 29 C 10.854743 11.865674 11.728574 10.541304 9.396681 30 C 10.334808 11.445420 11.470922 10.378059 9.144917 31 C 8.979958 10.114078 10.200401 9.159570 7.895176 32 H 7.863288 8.312580 8.054128 7.301034 6.793773 33 H 9.097820 10.059926 10.117557 9.212697 8.157602 34 H 5.122245 6.015265 5.862926 4.746630 3.557304 35 H 6.804022 8.074539 8.405271 7.547480 6.171940 36 H 2.933083 4.252951 5.274956 5.285595 4.288883 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265572 9.061632 8.690710 7.419054 6.433205 42 H 11.932235 12.932260 12.766456 11.558658 10.435712 43 H 11.063365 12.226208 12.334883 11.287914 10.022103 44 H 7.104931 8.264803 8.581040 7.804131 6.566944 45 H 5.426163 6.531054 6.836347 6.118650 4.925805 46 H 6.444850 7.430750 7.308468 6.149044 4.919371 47 H 6.777237 7.931294 8.083854 7.115999 5.805104 48 H 7.833633 8.935940 8.936120 7.822016 6.540075 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657090 6.495058 7.264927 7.268812 33 H 3.143997 3.636063 4.050602 4.069362 3.624409 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213576 37 H 8.343113 9.152549 10.522694 11.167989 10.523679 38 H 10.065127 10.645791 12.031860 12.861338 12.395032 39 H 8.165850 8.204609 9.489115 10.621756 10.600054 40 H 5.909438 6.141759 7.481190 8.488836 8.328923 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918410 4.974903 4.042821 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436905 4.969696 4.928083 0.000000 35 H 2.830113 7.123370 4.804318 3.491884 0.000000 36 H 7.853703 8.695374 8.562225 5.242913 5.204745 37 H 9.145815 8.313568 9.276326 5.649056 6.816203 38 H 11.047824 9.062190 10.901356 7.037915 8.943675 39 H 9.458313 7.363546 9.485111 5.033715 8.086496 40 H 7.138341 6.440878 7.567554 2.774435 5.629779 41 H 3.369232 5.303941 4.179166 3.168277 4.521699 42 H 3.390745 8.052895 4.836585 6.932971 6.062351 43 H 2.135914 8.060539 4.146372 6.558652 4.573267 44 H 2.800119 5.152982 2.699876 3.637906 2.572083 45 H 4.103607 4.586086 3.797629 2.551769 3.016617 46 H 4.248950 7.402225 6.237021 2.666756 3.062500 47 H 4.430937 8.585876 6.843245 3.901289 2.516596 48 H 3.068133 7.892714 5.739313 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315571 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816860 10.106220 7.358991 5.454643 42 H 11.094029 12.251235 13.933191 11.597889 9.507638 43 H 9.722778 11.168860 13.144517 11.562286 9.247837 44 H 6.042596 7.113415 9.072109 8.320237 6.123774 45 H 4.824923 5.522155 7.348654 6.693030 4.614291 46 H 5.813763 6.882155 8.457146 6.374401 4.037652 47 H 5.373986 6.966359 8.862334 7.533055 5.145574 48 H 6.703995 8.113986 9.926098 8.087176 5.701099 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402619 47 H 4.898590 6.877920 5.989140 4.920127 4.819582 48 H 3.556895 5.136201 4.548393 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718078753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000003 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 -0.000000772 -0.000000664 2 9 0.000000060 -0.000000014 -0.000000053 3 9 0.000000795 0.000001221 0.000000472 4 8 0.000000192 0.000000298 0.000000086 5 7 -0.000000422 0.000000357 0.000000439 6 7 -0.000000448 0.000000122 0.000000763 7 7 -0.000000758 0.000000579 0.000000979 8 7 0.000000060 -0.000000343 -0.000000267 9 7 -0.000000286 -0.000000436 -0.000000047 10 6 -0.000000597 0.000000441 0.000000996 11 6 -0.000000413 0.000000397 0.000000722 12 6 -0.000000334 -0.000000074 0.000000213 13 6 0.000000090 0.000000187 0.000000042 14 6 0.000000232 -0.000000129 -0.000000308 15 6 0.000000591 -0.000000002 -0.000000515 16 6 -0.000000023 -0.000000345 -0.000000442 17 6 -0.000000160 -0.000000846 -0.000000664 18 6 -0.000000119 -0.000000605 -0.000000345 19 6 -0.000000424 -0.000000349 -0.000000257 20 6 -0.000000159 -0.000000529 -0.000000405 21 6 -0.000000386 -0.000000785 -0.000000449 22 6 -0.000000354 -0.000000790 -0.000000342 23 6 -0.000000246 -0.000000474 -0.000000219 24 6 -0.000000078 -0.000000206 -0.000000134 25 6 0.000000009 -0.000000269 -0.000000177 26 6 0.000000278 0.000000367 0.000000129 27 6 0.000000455 0.000000698 0.000000260 28 6 0.000000574 0.000000927 0.000000369 29 6 0.000000573 0.000000836 0.000000303 30 6 0.000000383 0.000000519 0.000000162 31 6 0.000000210 0.000000304 0.000000104 32 1 -0.000000688 0.000000540 0.000001155 33 1 -0.000000353 0.000000373 0.000000785 34 1 0.000000112 0.000000113 0.000000045 35 1 0.000000150 -0.000000255 -0.000000362 36 1 -0.000000331 -0.000001095 -0.000000734 37 1 -0.000000551 -0.000001003 -0.000000489 38 1 -0.000000610 -0.000000945 -0.000000389 39 1 0.000000076 0.000000017 -0.000000064 40 1 0.000000167 -0.000000055 -0.000000193 41 1 0.000000487 0.000000769 0.000000300 42 1 0.000000682 0.000001019 0.000000379 43 1 0.000000337 0.000000444 0.000000133 44 1 -0.000000335 -0.000000136 0.000000189 45 1 -0.000000393 -0.000000204 0.000000154 46 1 0.000000673 0.000000140 -0.000000451 47 1 0.000000672 -0.000000177 -0.000000752 48 1 0.000000719 0.000000171 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 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 45 DE= -6.82D-12 DEPred=-2.64D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00252 0.00308 0.00359 0.00719 Eigenvalues --- 0.00809 0.00960 0.01385 0.01539 0.01621 Eigenvalues --- 0.01793 0.01873 0.02013 0.02058 0.02068 Eigenvalues --- 0.02129 0.02139 0.02169 0.02175 0.02184 Eigenvalues --- 0.02190 0.02203 0.02208 0.02222 0.02229 Eigenvalues --- 0.02237 0.02251 0.02260 0.02267 0.02379 Eigenvalues --- 0.02428 0.02479 0.02911 0.03145 0.04443 Eigenvalues --- 0.04685 0.04854 0.05176 0.05356 0.05555 Eigenvalues --- 0.05608 0.05921 0.06505 0.06696 0.07185 Eigenvalues --- 0.07295 0.08314 0.08810 0.09648 0.12691 Eigenvalues --- 0.14925 0.15447 0.15839 0.15881 0.15927 Eigenvalues --- 0.15995 0.15999 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16095 0.16135 0.16758 0.18653 Eigenvalues --- 0.19100 0.19400 0.20939 0.21897 0.21954 Eigenvalues --- 0.22166 0.22869 0.22969 0.23445 0.23671 Eigenvalues --- 0.24002 0.24051 0.24706 0.24894 0.24959 Eigenvalues --- 0.25076 0.25100 0.25194 0.25832 0.26558 Eigenvalues --- 0.27800 0.29113 0.29796 0.30241 0.31350 Eigenvalues --- 0.32332 0.33332 0.33920 0.34448 0.34525 Eigenvalues --- 0.34597 0.34701 0.34809 0.35000 0.35329 Eigenvalues --- 0.35415 0.35459 0.35464 0.35491 0.35496 Eigenvalues --- 0.35677 0.35915 0.35975 0.36230 0.36286 Eigenvalues --- 0.38653 0.39653 0.41140 0.41780 0.42352 Eigenvalues --- 0.43090 0.44351 0.45374 0.45473 0.46525 Eigenvalues --- 0.46709 0.46906 0.47297 0.47410 0.47726 Eigenvalues --- 0.47996 0.48182 0.49589 0.50455 0.52175 Eigenvalues --- 0.52993 0.53877 0.54500 0.56007 0.59185 Eigenvalues --- 0.62985 0.66750 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.42573034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25024160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.505234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976566 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086116 8.435274 4.457243 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097947 10.929552 5.983433 7 7 0 2.721415 12.601920 4.591107 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759684 4.203436 11.983764 10 6 0 3.035315 11.794289 5.636912 11 6 0 1.504534 12.195403 4.278948 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978826 4.687700 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106618 6.377065 10.065286 22 6 0 0.822428 5.801260 10.916239 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349559 9.018675 25 6 0 1.326790 5.924734 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284515 9.731904 0.645656 29 6 0 0.311473 10.509841 0.036800 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978292 11.847485 6.164125 33 1 0 0.877802 12.587141 3.489895 34 1 0 0.930484 8.013151 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072874 8.956081 37 1 0 -1.014772 6.796928 10.485664 38 1 0 0.635301 5.758301 11.983833 39 1 0 3.189818 4.949207 8.616823 40 1 0 1.514915 5.971671 7.109111 41 1 0 1.957087 8.698098 2.405428 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 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6.333315 9.534108 4.991319 5.910094 18 C 2.544037 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279615 8.003524 9.164554 20 C 3.984007 7.639901 9.493465 4.770420 6.039049 21 C 4.701756 8.728510 10.848160 6.091714 7.029825 22 C 6.076025 9.956753 11.648552 6.980414 7.942014 23 C 6.766862 10.229110 11.236558 6.788439 7.994275 24 C 6.296973 9.321837 9.933937 5.631911 7.136086 25 C 4.981516 8.000390 8.992371 4.493177 6.111267 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964625 6.958415 6.885644 4.787621 3.123314 33 H 6.800477 3.471057 5.011637 4.268156 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840241 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055387 6.833732 37 H 4.426248 8.734589 11.373286 6.590885 7.275809 38 H 6.774122 10.818131 12.696028 8.001185 8.788906 39 H 7.122378 9.764988 9.777261 5.820681 7.467584 40 H 4.923662 7.381817 7.984355 3.644943 5.616482 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142121 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161925 2.314435 6.137414 3.360147 2.074141 45 H 3.484471 3.837618 6.773775 2.732957 2.039984 46 H 4.214190 4.653057 5.476698 2.616751 5.173929 47 H 3.468741 4.393657 6.576745 3.938781 5.960585 48 H 4.611249 3.474216 4.883679 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414139 0.000000 9 N 9.165478 11.236722 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921104 0.000000 11 C 2.204493 1.320416 5.658977 11.327905 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304727 4.413365 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019422 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378451 6.864030 6.510041 19 C 8.227815 10.359755 6.488553 1.162767 9.069277 20 C 5.596150 7.837634 2.462670 5.394483 6.811159 21 C 6.499751 8.758609 3.732139 4.832547 7.669978 22 C 7.229031 9.479579 4.877439 3.510004 8.287615 23 C 7.167900 9.369272 5.090806 2.592462 8.130434 24 C 6.354288 8.509305 4.251788 3.512689 7.318745 25 C 5.518107 7.705845 2.870715 4.835513 6.619430 26 C 4.054978 4.392934 4.434675 11.366156 4.686265 27 C 4.436871 4.494140 5.194004 11.538957 4.815098 28 C 5.530633 5.086085 6.543594 12.854693 5.677268 29 C 6.223351 5.561145 7.216237 13.942412 6.358488 30 C 5.958082 5.475216 6.695392 13.809970 6.260958 31 C 4.942624 4.912744 5.369343 12.587759 5.475553 32 H 2.100226 2.150186 6.322131 9.609760 1.081661 33 H 3.233278 2.147509 6.161339 12.277523 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908117 3.349940 7.715720 8.158526 37 H 6.858403 9.077601 4.072209 5.636128 8.055261 38 H 8.055182 10.287827 5.836283 3.489896 9.081664 39 H 6.625062 8.659666 4.892241 3.495313 7.467188 40 H 5.117388 7.194177 2.523082 5.650477 6.195310 41 H 4.219165 4.538856 4.937982 10.732934 4.603418 42 H 7.173532 6.291076 8.289605 14.944962 7.188419 43 H 6.753634 6.154172 7.454869 14.720717 7.032643 44 H 3.256412 3.964565 4.097183 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952888 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536373 7.740585 48 H 6.093628 6.953549 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481460 17 C 7.208050 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388018 4.275553 3.671816 4.348051 19 C 10.364867 8.981360 8.941572 8.924030 9.262666 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411670 6.534252 6.147629 6.770245 22 C 9.241426 7.494035 7.602551 7.346150 7.885109 23 C 9.245761 7.690047 7.640433 7.546368 7.933461 24 C 8.361168 6.846807 6.609637 6.600962 6.870135 25 C 7.385025 5.646666 5.353197 5.238648 5.560271 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085877 4.353233 5.125936 5.099413 30 C 4.397957 4.398238 3.851348 4.424173 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878675 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746473 5.879527 4.951718 5.673790 37 H 8.603126 6.560172 6.823102 6.313136 7.049169 38 H 10.077554 8.354333 8.563913 8.277698 8.864932 39 H 8.611893 7.306336 6.952718 7.077461 7.211555 40 H 6.837015 5.159999 4.636956 4.613525 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133885 5.437070 6.177025 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741478 7.896109 7.011022 8.851185 7.099610 33 H 5.736688 7.635841 7.223043 11.285560 8.081094 34 H 2.449662 4.201275 3.186524 7.115455 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640841 9.878353 44 H 3.392242 5.150891 5.019921 9.901029 6.141739 45 H 2.548462 3.918944 3.537074 8.146971 4.487901 46 H 2.767501 4.802514 4.192119 8.574519 5.087114 47 H 2.691467 4.483713 4.393810 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383106 8.163019 7.075888 28 C 10.095526 11.006742 10.743114 9.501265 8.438003 29 C 10.854731 11.865665 11.728578 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863272 8.312575 8.054170 7.301120 6.793851 33 H 9.097796 10.059911 10.117577 9.212748 8.157650 34 H 5.122233 6.015256 5.862930 4.746648 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252953 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435728 43 H 11.063352 12.226198 12.334886 11.287929 10.022118 44 H 7.104904 8.264784 8.581045 7.804157 6.566971 45 H 5.426136 6.531035 6.836353 6.118679 4.925837 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777245 7.931298 8.083843 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264914 7.268800 33 H 3.144004 3.636078 4.050616 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343086 9.152525 10.522670 11.167964 10.523653 38 H 10.065110 10.645775 12.031844 12.861322 12.395015 39 H 8.165879 8.204640 9.489145 10.621785 10.600081 40 H 5.909471 6.141794 7.481222 8.488866 8.328951 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192811 3.930581 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969706 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695370 8.562205 5.242911 5.204746 37 H 9.145788 8.313515 9.276270 5.649033 6.816194 38 H 11.047807 9.062160 10.901322 7.037901 8.943670 39 H 9.458340 7.363671 9.485190 5.033744 8.086503 40 H 7.138371 6.440995 7.567633 2.774481 5.629787 41 H 3.369232 5.303934 4.179183 3.168276 4.521699 42 H 3.390745 8.052880 4.836593 6.932970 6.062349 43 H 2.135914 8.060527 4.146368 6.558652 4.573264 44 H 2.800122 5.152982 2.699871 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016623 46 H 4.248954 7.402227 6.237030 2.666749 3.062500 47 H 4.430938 8.585879 6.843247 3.901286 2.516595 48 H 3.068137 7.892710 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816837 10.106204 7.359024 5.454681 42 H 11.094026 12.251210 13.933174 11.597917 9.507666 43 H 9.722772 11.168834 13.144500 11.562312 9.247863 44 H 6.042575 7.113365 9.072077 8.320281 6.123822 45 H 4.824907 5.522104 7.348623 6.693076 4.614347 46 H 5.813769 6.882158 8.457145 6.374373 4.037619 47 H 5.373999 6.966378 8.862345 7.533022 5.145534 48 H 6.704003 8.113988 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768068 4.402617 47 H 4.898590 6.877920 5.989141 4.920125 4.819583 48 H 3.556892 5.136202 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715357427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000014 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000173 -0.000000785 -0.000000601 2 9 0.000000051 -0.000000004 -0.000000045 3 9 0.000000782 0.000001219 0.000000475 4 8 0.000000239 0.000000321 -0.000000002 5 7 -0.000000327 0.000000056 0.000000747 6 7 -0.000000676 0.000000394 0.000000497 7 7 -0.000000322 0.000000657 0.000001043 8 7 -0.000000052 -0.000000263 -0.000000339 9 7 -0.000000358 -0.000000380 -0.000000106 10 6 -0.000000653 0.000000359 0.000001027 11 6 -0.000000640 0.000000253 0.000000811 12 6 -0.000000190 0.000000074 0.000000218 13 6 0.000000058 0.000000093 0.000000019 14 6 0.000000224 -0.000000159 -0.000000384 15 6 0.000000583 0.000000014 -0.000000488 16 6 0.000000211 -0.000000452 -0.000000271 17 6 -0.000000219 -0.000000854 -0.000000630 18 6 -0.000000073 -0.000000548 -0.000000535 19 6 -0.000000346 -0.000000408 -0.000000198 20 6 -0.000000184 -0.000000529 -0.000000387 21 6 -0.000000376 -0.000000848 -0.000000352 22 6 -0.000000422 -0.000000773 -0.000000381 23 6 -0.000000218 -0.000000489 -0.000000167 24 6 -0.000000009 -0.000000221 -0.000000057 25 6 -0.000000017 -0.000000184 -0.000000276 26 6 0.000000270 0.000000354 0.000000136 27 6 0.000000446 0.000000695 0.000000290 28 6 0.000000603 0.000000928 0.000000333 29 6 0.000000594 0.000000818 0.000000303 30 6 0.000000346 0.000000537 0.000000197 31 6 0.000000215 0.000000310 0.000000075 32 1 -0.000000702 0.000000559 0.000001121 33 1 -0.000000432 0.000000449 0.000000662 34 1 0.000000076 0.000000091 0.000000130 35 1 0.000000143 -0.000000218 -0.000000355 36 1 -0.000000374 -0.000001072 -0.000000754 37 1 -0.000000544 -0.000001062 -0.000000497 38 1 -0.000000623 -0.000000972 -0.000000412 39 1 0.000000100 0.000000050 -0.000000083 40 1 0.000000197 -0.000000043 -0.000000176 41 1 0.000000478 0.000000759 0.000000304 42 1 0.000000683 0.000001023 0.000000368 43 1 0.000000341 0.000000450 0.000000120 44 1 -0.000000371 -0.000000129 0.000000191 45 1 -0.000000396 -0.000000215 0.000000095 46 1 0.000000674 0.000000150 -0.000000450 47 1 0.000000670 -0.000000183 -0.000000757 48 1 0.000000711 0.000000181 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000042 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 46 DE= -3.64D-12 DEPred=-8.51D-12 R= 4.28D-01 Trust test= 4.28D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00169 0.00243 0.00305 0.00358 0.00734 Eigenvalues --- 0.00828 0.00962 0.01371 0.01566 0.01631 Eigenvalues --- 0.01793 0.01875 0.02017 0.02058 0.02068 Eigenvalues --- 0.02129 0.02139 0.02169 0.02175 0.02183 Eigenvalues --- 0.02193 0.02203 0.02208 0.02223 0.02230 Eigenvalues --- 0.02236 0.02251 0.02260 0.02269 0.02380 Eigenvalues --- 0.02434 0.02478 0.02914 0.03147 0.04438 Eigenvalues --- 0.04701 0.04855 0.05181 0.05376 0.05555 Eigenvalues --- 0.05612 0.05943 0.06516 0.06732 0.07220 Eigenvalues --- 0.07363 0.08316 0.08817 0.09651 0.12706 Eigenvalues --- 0.14957 0.15489 0.15856 0.15899 0.15933 Eigenvalues --- 0.15997 0.15998 0.16002 0.16006 0.16009 Eigenvalues --- 0.16014 0.16100 0.16138 0.16758 0.18718 Eigenvalues --- 0.19090 0.19694 0.20911 0.21920 0.21993 Eigenvalues --- 0.22177 0.22853 0.22954 0.23453 0.23684 Eigenvalues --- 0.24003 0.24336 0.24739 0.24900 0.24948 Eigenvalues --- 0.25096 0.25133 0.25199 0.25841 0.26620 Eigenvalues --- 0.27872 0.29107 0.29863 0.30341 0.31442 Eigenvalues --- 0.32429 0.33327 0.33863 0.34452 0.34527 Eigenvalues --- 0.34599 0.34694 0.34808 0.35037 0.35329 Eigenvalues --- 0.35415 0.35462 0.35466 0.35494 0.35500 Eigenvalues --- 0.35681 0.35939 0.35976 0.36250 0.36269 Eigenvalues --- 0.38672 0.39667 0.41073 0.41741 0.42376 Eigenvalues --- 0.43188 0.44357 0.45384 0.45838 0.46565 Eigenvalues --- 0.46759 0.46910 0.47263 0.47417 0.47782 Eigenvalues --- 0.48008 0.48192 0.49796 0.50560 0.52103 Eigenvalues --- 0.53362 0.54019 0.54532 0.56039 0.59289 Eigenvalues --- 0.63287 0.67004 1.26118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.88481198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36377 0.63623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 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0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 -0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01149 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 -0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 -0.00000 0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.594717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804806 2.789889 3 9 0 2.371012 9.380274 -0.060160 4 8 0 1.086112 8.435270 4.457241 5 7 0 1.114040 11.201013 5.099612 6 7 0 2.097950 10.929543 5.983437 7 7 0 2.721432 12.601902 4.591107 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759692 4.203454 11.983766 10 6 0 3.035324 11.794273 5.636915 11 6 0 1.504549 12.195391 4.278946 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348773 8.336832 4.372333 15 6 0 -1.355688 7.109372 3.451679 16 6 0 -1.468508 7.891452 5.803969 17 6 0 -2.181132 7.280771 8.049667 18 6 0 -0.860607 7.035203 7.770817 19 6 0 2.978832 4.687714 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377040 10.065283 22 6 0 0.822416 5.801239 10.916236 23 6 0 2.016672 5.281575 10.396191 24 6 0 2.265167 5.349597 9.018680 25 6 0 1.326805 5.924767 8.175837 26 6 0 0.059175 9.650889 2.719801 27 6 0 1.176786 9.302219 1.959863 28 6 0 1.284511 9.731899 0.645653 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865458 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978301 11.847464 6.164130 33 1 0 0.877822 12.587130 3.489890 34 1 0 0.930480 8.013149 5.323459 35 1 0 -2.212017 8.965308 4.135450 36 1 0 -2.731223 7.072863 8.956078 37 1 0 -1.014799 6.796876 10.485659 38 1 0 0.635279 5.758258 11.983827 39 1 0 3.189847 4.949270 8.616830 40 1 0 1.514940 5.971725 7.109118 41 1 0 1.957080 8.698091 2.405425 42 1 0 0.430828 10.827306 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937901 11.093216 4.816801 45 1 0 -0.267782 10.114799 6.135103 46 1 0 -0.468138 6.498719 3.631731 47 1 0 -2.243982 6.499168 3.635058 48 1 0 -1.360439 7.415297 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435522 3.911131 5.614117 2.839499 0.000000 6 N 5.901497 5.210509 6.244987 3.094267 1.350156 7 N 7.622770 5.378597 5.668859 4.478059 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368172 9 N 9.351332 12.707423 13.182717 9.039075 10.166459 10 C 7.187354 5.883314 6.222970 4.058812 2.081342 11 C 6.600506 4.068695 5.244376 3.787531 1.347137 12 C 4.086387 3.019577 5.827838 2.423105 1.444258 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717673 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191612 11.589315 12.279611 8.003521 9.164539 20 C 3.984008 7.639901 9.493463 4.770419 6.039044 21 C 4.701755 8.728519 10.848167 6.091723 7.029840 22 C 6.076025 9.956759 11.648558 6.980420 7.942022 23 C 6.766863 10.229108 11.236555 6.788436 7.994263 24 C 6.296975 9.321828 9.933926 5.631898 7.136053 25 C 4.981517 8.000381 8.992360 4.493163 6.111235 26 C 5.262796 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920044 2.344263 3.608636 4.795567 4.737571 31 C 5.599675 1.355821 4.067471 3.684480 3.704405 32 H 7.964630 6.958419 6.885651 4.787619 3.123314 33 H 6.800490 3.471063 5.011627 4.268149 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833740 37 H 4.426247 8.734606 11.373300 6.590902 7.275842 38 H 6.774121 10.818142 12.696038 8.001196 8.788925 39 H 7.122380 9.764972 9.777241 5.820660 7.467536 40 H 4.923665 7.381800 7.984335 3.644914 5.616430 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358559 2.554592 4.508891 5.765124 5.469806 44 H 4.161939 2.314435 6.137412 3.360147 2.074141 45 H 3.484480 3.837616 6.773776 2.732959 2.039984 46 H 4.214185 4.653054 5.476695 2.616752 5.173928 47 H 3.468730 4.393657 6.576745 3.938782 5.960585 48 H 4.611243 3.474212 4.883681 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417720 6.414130 0.000000 9 N 9.165457 11.236695 7.634363 0.000000 10 C 1.321554 1.358127 5.708950 9.921077 0.000000 11 C 2.204493 1.320416 5.658970 11.327885 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468596 13 C 3.304728 4.413363 2.976944 10.026385 4.294693 14 C 4.604097 5.899598 2.479499 10.055602 5.724803 15 C 5.738564 6.934629 3.173098 10.363782 6.782664 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991109 8.019427 2.306489 7.761469 7.307838 18 C 5.207079 7.343684 1.378452 6.864030 6.510035 19 C 8.227795 10.359731 6.488553 1.162767 9.069252 20 C 5.596141 7.837624 2.462670 5.394483 6.811148 21 C 6.499764 8.758622 3.732142 4.832547 7.669990 22 C 7.229038 9.479585 4.877441 3.510003 8.287620 23 C 7.167883 9.369252 5.090806 2.592461 8.130412 24 C 6.354247 8.509260 4.251786 3.512689 7.318697 25 C 5.518067 7.705803 2.870712 4.835513 6.619385 26 C 4.054982 4.392935 4.434674 11.366152 4.686268 27 C 4.436876 4.494138 5.194003 11.538953 4.815101 28 C 5.530639 5.086085 6.543594 12.854689 5.677272 29 C 6.223357 5.561147 7.216237 13.942408 6.358494 30 C 5.958087 5.475221 6.695391 13.809966 6.260963 31 C 4.942628 4.912747 5.369342 12.587755 5.475557 32 H 2.100226 2.150186 6.322120 9.609727 1.081661 33 H 3.233278 2.147509 6.161334 12.277505 3.145338 34 H 3.209970 4.980010 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857950 8.908125 3.349940 7.715723 8.158531 37 H 6.858436 9.077637 4.072214 5.636127 8.055296 38 H 8.055202 10.287848 5.836286 3.489895 9.081684 39 H 6.625003 8.659598 4.892238 3.495314 7.467117 40 H 5.117325 7.194112 2.523077 5.650477 6.195241 41 H 4.219169 4.538852 4.937981 10.732930 4.603420 42 H 7.173538 6.291079 8.289605 14.944958 7.188425 43 H 6.753639 6.154178 7.454869 14.720714 7.032649 44 H 3.256412 3.964566 4.097183 10.995526 4.117108 45 H 2.506690 4.183898 2.765154 9.239665 3.738895 46 H 5.634495 6.952884 2.992053 9.638427 6.658671 47 H 6.632909 7.925448 3.468261 10.536381 7.740584 48 H 6.093631 6.953548 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674637 18 C 6.664433 4.388020 4.275554 3.671817 4.348053 19 C 10.364848 8.981353 8.941569 8.924031 9.262673 20 C 7.375870 5.370804 5.290337 4.935095 5.478710 21 C 8.362465 6.411685 6.534260 6.147632 6.770245 22 C 9.241435 7.494045 7.602558 7.346153 7.885110 23 C 9.245746 7.690042 7.640430 7.546369 7.933467 24 C 8.361132 6.846787 6.609626 6.600960 6.870146 25 C 7.384990 5.646645 5.353184 5.238646 5.560281 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703085 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221576 6.626673 7.632716 33 H 1.081136 2.864008 3.581322 4.878675 5.915730 34 H 4.348760 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127585 5.746481 5.879530 4.951717 5.673786 37 H 8.603161 6.560202 6.823120 6.313142 7.049166 38 H 10.077575 8.354351 8.563924 8.277702 8.864932 39 H 8.611838 7.306305 6.952699 7.077457 7.211568 40 H 6.836959 5.159963 4.636932 4.613521 4.786607 41 H 3.993241 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079350 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063205 4.221517 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762108 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856554 6.616184 11.505547 7.773930 32 H 6.741474 7.896111 7.011015 8.851154 7.099597 33 H 5.736690 7.635851 7.223044 11.285544 8.081090 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607069 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643607 10.058283 9.635941 13.949756 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392247 5.150902 5.019926 9.901024 6.141741 45 H 2.548463 3.918952 3.537077 8.146966 4.487900 46 H 2.767501 4.802512 4.192122 8.574529 5.087120 47 H 2.691466 4.483707 4.393810 9.427064 5.577743 48 H 3.436175 5.707918 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087568 9.047080 7.939987 6.727495 27 C 8.712157 9.622840 9.383103 8.163007 7.075876 28 C 10.095533 11.006747 10.743111 9.501254 8.437992 29 C 10.854738 11.865670 11.728575 10.541310 9.396687 30 C 10.334803 11.445416 11.470923 10.378064 9.144923 31 C 8.979953 10.114074 10.200402 9.159575 7.895182 32 H 7.863283 8.312578 8.054144 7.301066 6.793801 33 H 9.097811 10.059920 10.117564 9.212716 8.157620 34 H 5.122241 6.015262 5.862928 4.746636 3.557312 35 H 6.804021 8.074538 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690712 7.419061 6.433212 42 H 11.932231 12.932256 12.766457 11.558664 10.435718 43 H 11.063360 12.226204 12.334884 11.287920 10.022108 44 H 7.104921 8.264796 8.581041 7.804140 6.566953 45 H 5.426153 6.531046 6.836348 6.118660 4.925816 46 H 6.444850 7.430748 7.308464 6.149037 4.919364 47 H 6.777240 7.931296 8.083850 7.115991 5.805095 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495053 7.264921 7.268806 33 H 3.144000 3.636070 4.050608 4.069365 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213574 37 H 8.343103 9.152540 10.522685 11.167980 10.523670 38 H 10.065121 10.645785 12.031854 12.861332 12.395026 39 H 8.165861 8.204621 9.489126 10.621767 10.600064 40 H 5.909450 6.141772 7.481202 8.488847 8.328933 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655206 4.737287 5.442464 5.225144 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517476 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969700 4.928088 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853701 8.695373 8.562216 5.242912 5.204745 37 H 9.145805 8.313550 9.276305 5.649048 6.816200 38 H 11.047818 9.062180 10.901343 7.037910 8.943673 39 H 9.458322 7.363592 9.485140 5.033725 8.086499 40 H 7.138352 6.440921 7.567583 2.774452 5.629782 41 H 3.369232 5.303937 4.179173 3.168277 4.521699 42 H 3.390745 8.052888 4.836588 6.932971 6.062350 43 H 2.135914 8.060534 4.146370 6.558652 4.573266 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103607 4.586087 3.797628 2.551769 3.016619 46 H 4.248951 7.402225 6.237025 2.666754 3.062500 47 H 4.430938 8.585877 6.843246 3.901288 2.516596 48 H 3.068135 7.892712 5.739315 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299508 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816852 10.106214 7.359003 5.454657 42 H 11.094027 12.251226 13.933185 11.597899 9.507648 43 H 9.722776 11.168851 13.144511 11.562295 9.247847 44 H 6.042587 7.113396 9.072096 8.320252 6.123791 45 H 4.824916 5.522136 7.348642 6.693046 4.614311 46 H 5.813766 6.882156 8.457146 6.374391 4.037641 47 H 5.373991 6.966366 8.862338 7.533043 5.145560 48 H 6.703998 8.113987 9.926098 8.087169 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920126 4.819583 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717530288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 853 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000077 -0.000000777 -0.000000671 2 9 0.000000059 -0.000000012 -0.000000051 3 9 0.000000789 0.000001222 0.000000475 4 8 0.000000188 0.000000290 0.000000107 5 7 -0.000000433 0.000000290 0.000000426 6 7 -0.000000468 0.000000182 0.000000768 7 7 -0.000000712 0.000000552 0.000000966 8 7 0.000000045 -0.000000329 -0.000000283 9 7 -0.000000291 -0.000000430 -0.000000053 10 6 -0.000000588 0.000000449 0.000000990 11 6 -0.000000394 0.000000438 0.000000781 12 6 -0.000000337 -0.000000071 0.000000211 13 6 0.000000103 0.000000129 0.000000033 14 6 0.000000219 -0.000000134 -0.000000304 15 6 0.000000591 0.000000009 -0.000000512 16 6 -0.000000027 -0.000000330 -0.000000467 17 6 -0.000000170 -0.000000856 -0.000000631 18 6 -0.000000120 -0.000000603 -0.000000339 19 6 -0.000000388 -0.000000375 -0.000000219 20 6 -0.000000162 -0.000000532 -0.000000429 21 6 -0.000000400 -0.000000781 -0.000000430 22 6 -0.000000400 -0.000000772 -0.000000328 23 6 -0.000000214 -0.000000488 -0.000000230 24 6 -0.000000065 -0.000000207 -0.000000150 25 6 -0.000000003 -0.000000255 -0.000000185 26 6 0.000000266 0.000000379 0.000000119 27 6 0.000000451 0.000000698 0.000000268 28 6 0.000000595 0.000000918 0.000000359 29 6 0.000000566 0.000000838 0.000000301 30 6 0.000000371 0.000000521 0.000000176 31 6 0.000000218 0.000000303 0.000000099 32 1 -0.000000707 0.000000542 0.000001140 33 1 -0.000000362 0.000000377 0.000000774 34 1 0.000000116 0.000000128 0.000000026 35 1 0.000000150 -0.000000252 -0.000000360 36 1 -0.000000341 -0.000001089 -0.000000742 37 1 -0.000000547 -0.000001008 -0.000000487 38 1 -0.000000614 -0.000000945 -0.000000377 39 1 0.000000082 0.000000016 -0.000000069 40 1 0.000000173 -0.000000056 -0.000000196 41 1 0.000000485 0.000000768 0.000000300 42 1 0.000000682 0.000001020 0.000000375 43 1 0.000000340 0.000000444 0.000000129 44 1 -0.000000339 -0.000000127 0.000000187 45 1 -0.000000396 -0.000000216 0.000000160 46 1 0.000000674 0.000000139 -0.000000451 47 1 0.000000674 -0.000000176 -0.000000752 48 1 0.000000717 0.000000171 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000023 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 47 DE= 4.09D-11 DEPred=-1.59D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00252 0.00309 0.00360 0.00711 Eigenvalues --- 0.00808 0.00960 0.01394 0.01533 0.01621 Eigenvalues --- 0.01794 0.01874 0.02013 0.02059 0.02067 Eigenvalues --- 0.02129 0.02139 0.02167 0.02175 0.02184 Eigenvalues --- 0.02190 0.02203 0.02208 0.02223 0.02229 Eigenvalues --- 0.02238 0.02251 0.02261 0.02267 0.02380 Eigenvalues --- 0.02432 0.02479 0.02913 0.03142 0.04439 Eigenvalues --- 0.04684 0.04880 0.05164 0.05335 0.05553 Eigenvalues --- 0.05605 0.05908 0.06505 0.06691 0.07193 Eigenvalues --- 0.07289 0.08313 0.08818 0.09652 0.12668 Eigenvalues --- 0.14824 0.15397 0.15824 0.15893 0.15927 Eigenvalues --- 0.15994 0.15998 0.16002 0.16006 0.16008 Eigenvalues --- 0.16013 0.16097 0.16133 0.16759 0.18629 Eigenvalues --- 0.19103 0.19350 0.20953 0.21855 0.22019 Eigenvalues --- 0.22136 0.22841 0.22991 0.23419 0.23671 Eigenvalues --- 0.23991 0.24055 0.24690 0.24882 0.24949 Eigenvalues --- 0.25079 0.25101 0.25199 0.25838 0.26600 Eigenvalues --- 0.27770 0.29125 0.29762 0.30248 0.31341 Eigenvalues --- 0.32364 0.33331 0.33962 0.34448 0.34526 Eigenvalues --- 0.34596 0.34692 0.34811 0.35012 0.35330 Eigenvalues --- 0.35415 0.35462 0.35465 0.35492 0.35497 Eigenvalues --- 0.35677 0.35907 0.35977 0.36242 0.36335 Eigenvalues --- 0.38680 0.39672 0.41011 0.41736 0.42342 Eigenvalues --- 0.43112 0.44347 0.45374 0.45564 0.46518 Eigenvalues --- 0.46688 0.46908 0.47300 0.47422 0.47755 Eigenvalues --- 0.48000 0.48170 0.49653 0.50385 0.52125 Eigenvalues --- 0.52763 0.53726 0.54376 0.55971 0.59186 Eigenvalues --- 0.62969 0.66760 1.26105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.41440764D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29349078D-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 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.453225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976568 6.690077 2 9 0 -2.017278 10.804798 2.789886 3 9 0 2.371021 9.380284 -0.060156 4 8 0 1.086117 8.435275 4.457244 5 7 0 1.114031 11.201021 5.099611 6 7 0 2.097945 10.929555 5.983434 7 7 0 2.721410 12.601925 4.591108 8 7 0 -0.484285 7.381153 6.490648 9 7 0 3.759681 4.203430 11.983764 10 6 0 3.035312 11.794294 5.636912 11 6 0 1.504530 12.195406 4.278948 12 6 0 -0.112849 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372331 15 6 0 -1.355674 7.109365 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181126 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978824 4.687696 11.271180 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106614 6.377072 10.065287 22 6 0 0.822431 5.801266 10.916239 23 6 0 2.016667 5.281561 10.396190 24 6 0 2.265147 5.349549 9.018674 25 6 0 1.326787 5.924725 8.175831 26 6 0 0.059179 9.650889 2.719801 27 6 0 1.176791 9.302225 1.959866 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311474 10.509841 0.036799 30 6 0 -0.808048 10.865454 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978289 11.847491 6.164126 33 1 0 0.877798 12.587143 3.489896 34 1 0 0.930485 8.013151 5.323460 35 1 0 -2.212013 8.965298 4.135444 36 1 0 -2.731216 7.072878 8.956083 37 1 0 -1.014765 6.796941 10.485666 38 1 0 0.635307 5.758312 11.983834 39 1 0 3.189811 4.949191 8.616821 40 1 0 1.514909 5.971657 7.109109 41 1 0 1.957088 8.698100 2.405429 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601444 11.471644 0.359179 44 1 0 -0.937909 11.093211 4.816802 45 1 0 -0.267783 10.114797 6.135103 46 1 0 -0.468123 6.498716 3.631736 47 1 0 -2.243967 6.499159 3.635056 48 1 0 -1.360421 7.415289 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435510 3.911128 5.614116 2.839501 0.000000 6 N 5.901488 5.210506 6.244981 3.094266 1.350156 7 N 7.622756 5.378590 5.668862 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182723 9.039079 10.166479 10 C 7.187344 5.883309 6.222966 4.058816 2.081342 11 C 6.600491 4.068689 5.244382 3.787538 1.347138 12 C 4.086374 3.019576 5.827839 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812075 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333314 9.534108 4.991318 5.910092 18 C 2.544037 6.352747 8.790161 4.090194 5.328090 19 C 8.191611 11.589319 12.279616 8.003525 9.164557 20 C 3.984007 7.639901 9.493465 4.770420 6.039051 21 C 4.701756 8.728508 10.848159 6.091712 7.029822 22 C 6.076025 9.956751 11.648551 6.980413 7.942012 23 C 6.766862 10.229111 11.236559 6.788439 7.994279 24 C 6.296973 9.321840 9.933941 5.631914 7.136094 25 C 4.981515 8.000393 8.992374 4.493181 6.111276 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172417 30 C 6.920039 2.344263 3.608636 4.795567 4.737568 31 C 5.599669 1.355821 4.067471 3.684480 3.704402 32 H 7.964622 6.958414 6.885645 4.787622 3.123314 33 H 6.800473 3.471056 5.011639 4.268157 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833729 37 H 4.426248 8.734585 11.373283 6.590881 7.275801 38 H 6.774122 10.818129 12.696026 8.001182 8.788901 39 H 7.122378 9.764993 9.777266 5.820687 7.467597 40 H 4.923661 7.381821 7.984361 3.644950 5.616496 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505945 2.593898 5.987968 6.142121 43 H 7.358553 2.554592 4.508891 5.765124 5.469802 44 H 4.161920 2.314435 6.137414 3.360147 2.074141 45 H 3.484467 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653057 5.476699 2.616751 5.173929 47 H 3.468744 4.393657 6.576745 3.938781 5.960585 48 H 4.611251 3.474216 4.883679 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165483 11.236729 7.634362 0.000000 10 C 1.321554 1.358127 5.708961 9.921111 0.000000 11 C 2.204493 1.320416 5.658978 11.327911 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304727 4.413365 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934632 3.173093 10.363773 6.782665 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991105 8.019419 2.306489 7.761467 7.307833 18 C 5.207083 7.343687 1.378451 6.864029 6.510041 19 C 8.227820 10.359761 6.488553 1.162767 9.069283 20 C 5.596152 7.837636 2.462670 5.394483 6.811162 21 C 6.499747 8.758605 3.732139 4.832547 7.669974 22 C 7.229029 9.479577 4.877439 3.510003 8.287613 23 C 7.167905 9.369277 5.090805 2.592461 8.130439 24 C 6.354298 8.509317 4.251788 3.512689 7.318757 25 C 5.518117 7.705856 2.870715 4.835512 6.619441 26 C 4.054978 4.392935 4.434675 11.366157 4.686265 27 C 4.436871 4.494141 5.194005 11.538958 4.815099 28 C 5.530633 5.086086 6.543595 12.854694 5.677268 29 C 6.223351 5.561145 7.216237 13.942414 6.358488 30 C 5.958082 5.475216 6.695392 13.809971 6.260957 31 C 4.942624 4.912743 5.369343 12.587760 5.475552 32 H 2.100226 2.150186 6.322133 9.609768 1.081661 33 H 3.233278 2.147509 6.161340 12.277527 3.145338 34 H 3.209975 4.980020 1.939929 8.177895 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857944 8.908114 3.349940 7.715719 8.158523 37 H 6.858394 9.077591 4.072208 5.636128 8.055251 38 H 8.055177 10.287821 5.836282 3.489896 9.081658 39 H 6.625078 8.659682 4.892242 3.495313 7.467206 40 H 5.117405 7.194193 2.523083 5.650477 6.195328 41 H 4.219165 4.538858 4.937983 10.732935 4.603419 42 H 7.173532 6.291077 8.289605 14.944963 7.188419 43 H 6.753634 6.154171 7.454869 14.720718 7.032643 44 H 3.256412 3.964565 4.097183 10.995534 4.117108 45 H 2.506692 4.183898 2.765158 9.239673 3.738895 46 H 5.634494 6.952890 2.992045 9.638414 6.658673 47 H 6.632910 7.925450 3.468256 10.536370 7.740585 48 H 6.093628 6.953549 4.180960 11.328241 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364871 8.981362 8.941573 8.924030 9.262664 20 C 7.375878 5.370806 5.290338 4.935094 5.478706 21 C 8.362447 6.411667 6.534250 6.147628 6.770245 22 C 9.241424 7.494033 7.602550 7.346149 7.885108 23 C 9.245765 7.690049 7.640434 7.546368 7.933460 24 C 8.361177 6.846813 6.609640 6.600962 6.870133 25 C 7.385034 5.646672 5.353200 5.238649 5.560268 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667086 28 C 4.395231 4.725833 3.809248 4.771639 4.660695 29 C 4.718087 5.085877 4.353233 5.125936 5.099413 30 C 4.397957 4.398238 3.851348 4.424173 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603117 6.560165 6.823098 6.313135 7.049170 38 H 10.077549 8.354329 8.563911 8.277697 8.864932 39 H 8.611907 7.306344 6.952723 7.077462 7.211552 40 H 6.837029 5.160009 4.636962 4.613526 4.786588 41 H 3.993249 3.821021 2.723372 3.863665 3.820093 42 H 5.551339 6.133885 5.437070 6.177024 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063211 4.221517 2.782767 2.168564 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772739 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883454 8.762109 29 C 6.579097 8.991439 8.559316 12.931490 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741478 7.896108 7.011023 8.851192 7.099613 33 H 5.736688 7.635838 7.223042 11.285564 8.081095 34 H 2.449662 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784111 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392241 5.150888 5.019920 9.901031 6.141739 45 H 2.548462 3.918941 3.537073 8.146973 4.487901 46 H 2.767501 4.802515 4.192118 8.574517 5.087113 47 H 2.691467 4.483715 4.393810 9.427053 5.577739 48 H 3.436175 5.707922 5.404756 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047084 7.940001 6.727510 27 C 8.712147 9.622833 9.383107 8.163022 7.075891 28 C 10.095524 11.006740 10.743115 9.501269 8.438006 29 C 10.854729 11.865663 11.728578 10.541324 9.396701 30 C 10.334793 11.445409 11.470926 10.378077 9.144936 31 C 8.979943 10.114067 10.200405 9.159589 7.895195 32 H 7.863268 8.312573 8.054176 7.301133 6.793863 33 H 9.097792 10.059909 10.117580 9.212756 8.157658 34 H 5.122232 6.015255 5.862931 4.746652 3.557330 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274951 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061622 8.690716 7.419077 6.433229 42 H 11.932221 12.932250 12.766461 11.558677 10.435731 43 H 11.063350 12.226196 12.334886 11.287932 10.022120 44 H 7.104901 8.264782 8.581046 7.804162 6.566975 45 H 5.426132 6.531032 6.836354 6.118685 4.925843 46 H 6.444848 7.430744 7.308453 6.149020 4.919347 47 H 6.777246 7.931298 8.083841 7.115972 5.805076 48 H 7.833632 8.935936 8.936109 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264914 7.268799 33 H 3.144005 3.636080 4.050618 4.069371 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041121 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343083 9.152521 10.522666 11.167960 10.523649 38 H 10.065107 10.645772 12.031841 12.861319 12.395012 39 H 8.165884 8.204645 9.489150 10.621790 10.600086 40 H 5.909477 6.141800 7.481228 8.488871 8.328956 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655209 4.737291 5.442468 5.225148 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192811 3.930581 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853696 8.695367 8.562201 5.242911 5.204746 37 H 9.145784 8.313505 9.276261 5.649030 6.816193 38 H 11.047805 9.062154 10.901317 7.037898 8.943669 39 H 9.458344 7.363692 9.485203 5.033749 8.086505 40 H 7.138376 6.441013 7.567646 2.774489 5.629788 41 H 3.369232 5.303934 4.179186 3.168277 4.521699 42 H 3.390745 8.052880 4.836595 6.932970 6.062348 43 H 2.135914 8.060526 4.146368 6.558652 4.573264 44 H 2.800122 5.152982 2.699871 3.637907 2.572081 45 H 4.103608 4.586088 3.797627 2.551770 3.016623 46 H 4.248955 7.402228 6.237032 2.666749 3.062500 47 H 4.430938 8.585879 6.843247 3.901285 2.516595 48 H 3.068137 7.892710 5.739319 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315592 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759577 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816833 10.106202 7.359030 5.454688 42 H 11.094025 12.251207 13.933172 11.597922 9.507671 43 H 9.722771 11.168830 13.144497 11.562316 9.247868 44 H 6.042571 7.113357 9.072072 8.320288 6.123830 45 H 4.824904 5.522096 7.348618 6.693084 4.614357 46 H 5.813770 6.882159 8.457145 6.374369 4.037614 47 H 5.374002 6.966382 8.862346 7.533016 5.145528 48 H 6.704004 8.113989 9.926097 8.087153 5.701075 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768068 4.402617 47 H 4.898591 6.877920 5.989141 4.920124 4.819583 48 H 3.556892 5.136203 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714734138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000096 -0.000000807 -0.000000578 2 9 0.000000045 -0.000000007 -0.000000049 3 9 0.000000776 0.000001223 0.000000479 4 8 0.000000285 0.000000354 -0.000000098 5 7 -0.000000513 0.000000145 0.000000652 6 7 -0.000000542 0.000000263 0.000000633 7 7 -0.000000471 0.000000552 0.000001154 8 7 0.000000023 -0.000000271 -0.000000420 9 7 -0.000000373 -0.000000371 -0.000000120 10 6 -0.000000598 0.000000519 0.000000886 11 6 -0.000000432 0.000000308 0.000000752 12 6 -0.000000213 0.000000016 0.000000191 13 6 0.000000034 0.000000122 0.000000022 14 6 0.000000241 -0.000000182 -0.000000371 15 6 0.000000563 0.000000022 -0.000000478 16 6 0.000000076 -0.000000395 -0.000000333 17 6 -0.000000264 -0.000000827 -0.000000679 18 6 -0.000000143 -0.000000584 -0.000000351 19 6 -0.000000253 -0.000000464 -0.000000113 20 6 -0.000000161 -0.000000529 -0.000000391 21 6 -0.000000394 -0.000000831 -0.000000379 22 6 -0.000000455 -0.000000757 -0.000000375 23 6 -0.000000245 -0.000000476 -0.000000185 24 6 -0.000000014 -0.000000216 -0.000000104 25 6 -0.000000026 -0.000000186 -0.000000267 26 6 0.000000284 0.000000351 0.000000141 27 6 0.000000461 0.000000691 0.000000277 28 6 0.000000586 0.000000943 0.000000319 29 6 0.000000607 0.000000809 0.000000311 30 6 0.000000357 0.000000529 0.000000202 31 6 0.000000191 0.000000343 0.000000054 32 1 -0.000000735 0.000000537 0.000001125 33 1 -0.000000440 0.000000424 0.000000681 34 1 0.000000057 0.000000049 0.000000212 35 1 0.000000152 -0.000000218 -0.000000351 36 1 -0.000000350 -0.000001072 -0.000000767 37 1 -0.000000539 -0.000001050 -0.000000495 38 1 -0.000000613 -0.000000968 -0.000000390 39 1 0.000000114 0.000000032 -0.000000082 40 1 0.000000198 -0.000000048 -0.000000205 41 1 0.000000487 0.000000753 0.000000316 42 1 0.000000684 0.000001019 0.000000377 43 1 0.000000342 0.000000446 0.000000125 44 1 -0.000000375 -0.000000121 0.000000186 45 1 -0.000000396 -0.000000214 0.000000153 46 1 0.000000688 0.000000145 -0.000000450 47 1 0.000000676 -0.000000182 -0.000000759 48 1 0.000000715 0.000000183 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000030 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 48 DE= -1.55D-11 DEPred=-5.45D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00241 0.00304 0.00358 0.00722 Eigenvalues --- 0.00820 0.00960 0.01376 0.01553 0.01630 Eigenvalues --- 0.01793 0.01874 0.02015 0.02058 0.02068 Eigenvalues --- 0.02129 0.02139 0.02168 0.02175 0.02183 Eigenvalues --- 0.02192 0.02203 0.02208 0.02223 0.02230 Eigenvalues --- 0.02237 0.02251 0.02260 0.02268 0.02381 Eigenvalues --- 0.02429 0.02479 0.02911 0.03145 0.04440 Eigenvalues --- 0.04687 0.04866 0.05173 0.05360 0.05554 Eigenvalues --- 0.05611 0.05933 0.06513 0.06722 0.07235 Eigenvalues --- 0.07328 0.08313 0.08810 0.09655 0.12686 Eigenvalues --- 0.14863 0.15458 0.15830 0.15899 0.15931 Eigenvalues --- 0.15996 0.15998 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16099 0.16132 0.16765 0.18683 Eigenvalues --- 0.19079 0.19645 0.20916 0.21869 0.21988 Eigenvalues --- 0.22182 0.22785 0.22951 0.23434 0.23683 Eigenvalues --- 0.24001 0.24327 0.24748 0.24886 0.24938 Eigenvalues --- 0.25070 0.25110 0.25209 0.25841 0.26614 Eigenvalues --- 0.27785 0.29106 0.29864 0.30313 0.31378 Eigenvalues --- 0.32476 0.33306 0.33828 0.34448 0.34525 Eigenvalues --- 0.34596 0.34701 0.34808 0.35020 0.35330 Eigenvalues --- 0.35415 0.35462 0.35465 0.35493 0.35500 Eigenvalues --- 0.35682 0.35925 0.35979 0.36248 0.36290 Eigenvalues --- 0.38680 0.39660 0.41036 0.41733 0.42365 Eigenvalues --- 0.43157 0.44362 0.45385 0.45694 0.46568 Eigenvalues --- 0.46741 0.46908 0.47283 0.47450 0.47706 Eigenvalues --- 0.48018 0.48167 0.49684 0.50498 0.52185 Eigenvalues --- 0.53233 0.53810 0.54475 0.55961 0.59184 Eigenvalues --- 0.63059 0.66830 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.79419395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08962582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 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1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -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 0.000256 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.394718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962510 7.976552 6.690075 2 9 0 -2.017275 10.804812 2.789891 3 9 0 2.371004 9.380264 -0.060164 4 8 0 1.086108 8.435268 4.457240 5 7 0 1.114048 11.201008 5.099612 6 7 0 2.097952 10.929538 5.983443 7 7 0 2.721449 12.601887 4.591107 8 7 0 -0.484290 7.381164 6.490652 9 7 0 3.759698 4.203469 11.983767 10 6 0 3.035332 11.794261 5.636920 11 6 0 1.504566 12.195381 4.278942 12 6 0 -0.112841 10.439034 5.104448 13 6 0 -0.055273 9.197291 4.171209 14 6 0 -1.348776 8.336836 4.372335 15 6 0 -1.355697 7.109378 3.451679 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181136 7.280763 8.049665 18 6 0 -0.860610 7.035203 7.770817 19 6 0 2.978837 4.687726 11.271182 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106645 6.377015 10.065280 22 6 0 0.822405 5.801217 10.916232 23 6 0 2.016675 5.281583 10.396191 24 6 0 2.265183 5.349631 9.018684 25 6 0 1.326817 5.924797 8.175841 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176781 9.302215 1.959861 28 6 0 1.284505 9.731893 0.645650 29 6 0 0.311467 10.509836 0.036797 30 6 0 -0.808050 10.865459 0.782488 31 6 0 -0.913195 10.435054 2.095242 32 1 0 3.978307 11.847451 6.164140 33 1 0 0.877844 12.587118 3.489881 34 1 0 0.930477 8.013149 5.323458 35 1 0 -2.212019 8.965315 4.135454 36 1 0 -2.731229 7.072853 8.956074 37 1 0 -1.014824 6.796827 10.485655 38 1 0 0.635258 5.758216 11.983821 39 1 0 3.189873 4.949327 8.616837 40 1 0 1.514963 5.971775 7.109124 41 1 0 1.957074 8.698084 2.405422 42 1 0 0.430823 10.827302 -0.992946 43 1 0 -1.601442 11.471654 0.359182 44 1 0 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6.333325 9.534109 4.991322 5.910108 18 C 2.544037 6.352752 8.790160 4.090194 5.328090 19 C 8.191613 11.589313 12.279608 8.003518 9.164527 20 C 3.984007 7.639902 9.493463 4.770418 6.039041 21 C 4.701755 8.728527 10.848174 6.091731 7.029855 22 C 6.076024 9.956765 11.648563 6.980426 7.942032 23 C 6.766864 10.229107 11.236552 6.788434 7.994254 24 C 6.296976 9.321819 9.933916 5.631886 7.136025 25 C 4.981518 8.000372 8.992350 4.493150 6.111207 26 C 5.262799 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645132 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693093 29 C 7.835978 3.617952 2.350964 4.944110 5.172422 30 C 6.920047 2.344263 3.608636 4.795567 4.737574 31 C 5.599679 1.355821 4.067471 3.684480 3.704408 32 H 7.964634 6.958424 6.885666 4.787621 3.123314 33 H 6.800505 3.471069 5.011613 4.268139 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200977 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242864 10.613647 6.055390 6.833749 37 H 4.426246 8.734623 11.373314 6.590917 7.275875 38 H 6.774120 10.818152 12.696048 8.001206 8.788946 39 H 7.122381 9.764958 9.777223 5.820641 7.467493 40 H 4.923667 7.381784 7.984316 3.644888 5.616383 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142126 43 H 7.358563 2.554592 4.508891 5.765124 5.469809 44 H 4.161953 2.314435 6.137412 3.360147 2.074142 45 H 3.484491 3.837615 6.773776 2.732959 2.039983 46 H 4.214179 4.653052 5.476691 2.616753 5.173927 47 H 3.468720 4.393656 6.576743 3.938782 5.960585 48 H 4.611237 3.474209 4.883680 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414123 0.000000 9 N 9.165440 11.236673 7.634363 0.000000 10 C 1.321554 1.358126 5.708943 9.921053 0.000000 11 C 2.204493 1.320416 5.658966 11.327868 2.085245 12 C 2.429162 3.602034 3.377885 10.060013 3.468596 13 C 3.304731 4.413363 2.976943 10.026381 4.294695 14 C 4.604097 5.899598 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173102 10.363788 6.782666 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991113 8.019434 2.306489 7.761470 7.307842 18 C 5.207076 7.343683 1.378452 6.864030 6.510032 19 C 8.227780 10.359710 6.488553 1.162767 9.069230 20 C 5.596134 7.837617 2.462670 5.394484 6.811139 21 C 6.499778 8.758637 3.732144 4.832546 7.670004 22 C 7.229046 9.479594 4.877442 3.510003 8.287627 23 C 7.167870 9.369235 5.090806 2.592461 8.130394 24 C 6.354213 8.509221 4.251784 3.512689 7.318656 25 C 5.518033 7.705767 2.870709 4.835513 6.619347 26 C 4.054988 4.392937 4.434673 11.366149 4.686274 27 C 4.436885 4.494140 5.194002 11.538950 4.815109 28 C 5.530649 5.086089 6.543593 12.854686 5.677282 29 C 6.223365 5.561153 7.216236 13.942405 6.358504 30 C 5.958094 5.475228 6.695391 13.809963 6.260972 31 C 4.942633 4.912753 5.369342 12.587752 5.475564 32 H 2.100226 2.150186 6.322112 9.609698 1.081661 33 H 3.233278 2.147509 6.161330 12.277490 3.145338 34 H 3.209970 4.980004 1.939925 8.177889 4.338835 35 H 5.084199 6.145842 3.322881 10.951374 6.147522 36 H 6.857955 8.908134 3.349940 7.715726 8.158536 37 H 6.858468 9.077673 4.072218 5.636126 8.055330 38 H 8.055221 10.287869 5.836288 3.489895 9.081704 39 H 6.624952 8.659538 4.892235 3.495315 7.467056 40 H 5.117270 7.194054 2.523073 5.650477 6.195180 41 H 4.219179 4.538851 4.937979 10.732927 4.603427 42 H 7.173547 6.291086 8.289604 14.944955 7.188436 43 H 6.753645 6.154186 7.454869 14.720711 7.032658 44 H 3.256410 3.964568 4.097183 10.995521 4.117108 45 H 2.506687 4.183898 2.765152 9.239660 3.738893 46 H 5.634497 6.952881 2.992057 9.638435 6.658672 47 H 6.632909 7.925447 3.468265 10.536389 7.740584 48 H 6.093635 6.953549 4.180968 11.328257 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969399 2.523560 1.504088 2.481460 17 C 7.208067 4.788197 4.820249 3.915466 4.674634 18 C 6.664434 4.388023 4.275555 3.671817 4.348053 19 C 10.364833 8.981348 8.941566 8.924031 9.262678 20 C 7.375866 5.370805 5.290337 4.935095 5.478713 21 C 8.362481 6.411700 6.534269 6.147635 6.770244 22 C 9.241445 7.494056 7.602564 7.346155 7.885111 23 C 9.245734 7.690038 7.640428 7.546369 7.933472 24 C 8.361099 6.846770 6.609615 6.600959 6.870154 25 C 7.384960 5.646627 5.353173 5.238644 5.560289 26 C 3.315800 2.517402 1.524938 2.537701 2.999463 27 C 3.722364 3.583841 2.533580 3.623593 3.667083 28 C 4.395225 4.725834 3.809248 4.771638 4.660692 29 C 4.718086 5.085877 4.353233 5.125936 5.099409 30 C 4.397962 4.398237 3.851349 4.424174 4.640328 31 C 3.703089 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626673 7.632718 33 H 1.081136 2.864009 3.581318 4.878674 5.915725 34 H 4.348754 2.649792 1.923947 2.490864 3.089814 35 H 4.926146 2.741778 2.169480 1.093748 2.155305 36 H 8.127596 5.746491 5.879534 4.951717 5.673781 37 H 8.603196 6.560231 6.823136 6.313148 7.049163 38 H 10.077597 8.354369 8.563935 8.277705 8.864930 39 H 8.611788 7.306277 6.952681 7.077454 7.211579 40 H 6.836908 5.159930 4.636911 4.613517 4.786620 41 H 3.993235 3.821021 2.723372 3.863663 3.820091 42 H 5.551339 6.133885 5.437070 6.177025 6.063770 43 H 5.053275 5.079350 4.700524 5.098659 5.352886 44 H 2.733067 1.091520 2.188689 2.822062 4.231918 45 H 3.303839 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309391 6.772738 27 C 4.874934 7.242071 6.561823 10.547114 7.381996 28 C 6.129810 8.534527 7.914648 11.883447 8.762107 29 C 6.579098 8.991443 8.559317 12.931482 9.557758 30 C 5.873345 8.218715 7.969339 12.748238 9.103310 31 C 4.531328 6.856558 6.616185 11.505545 7.773930 32 H 6.741472 7.896112 7.011010 8.851128 7.099585 33 H 5.736692 7.635862 7.223046 11.285531 8.081087 34 H 2.449661 4.201277 3.186524 7.115450 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829308 2.743815 2.729642 4.584178 2.162436 38 H 6.867832 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784103 6.917898 42 H 7.643608 10.058285 9.635941 13.949753 10.628322 43 H 6.517762 8.777423 8.669675 13.640835 9.878354 44 H 3.392251 5.150913 5.019931 9.901020 6.141743 45 H 2.548464 3.918962 3.537080 8.146961 4.487901 46 H 2.767501 4.802508 4.192122 8.574536 5.087123 47 H 2.691464 4.483700 4.393809 9.427070 5.577745 48 H 3.436175 5.707914 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043744 9.087574 9.047079 7.939977 6.727485 27 C 8.712164 9.622846 9.383101 8.162997 7.075865 28 C 10.095541 11.006753 10.743109 9.501244 8.437982 29 C 10.854746 11.865676 11.728573 10.541301 9.396678 30 C 10.334811 11.445422 11.470921 10.378055 9.144914 31 C 8.979962 10.114080 10.200400 9.159566 7.895172 32 H 7.863294 8.312583 8.054122 7.301019 6.793759 33 H 9.097828 10.059931 10.117554 9.212686 8.157592 34 H 5.122249 6.015268 5.862926 4.746626 3.557300 35 H 6.804023 8.074540 8.405270 7.547479 6.171939 36 H 2.933082 4.252951 5.274958 5.285598 4.288885 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265575 9.061634 8.690709 7.419050 6.433201 42 H 11.932238 12.932262 12.766456 11.558654 10.435709 43 H 11.063368 12.226210 12.334882 11.287911 10.022100 44 H 7.104937 8.264807 8.581039 7.804125 6.566938 45 H 5.426169 6.531058 6.836345 6.118643 4.925798 46 H 6.444850 7.430749 7.308470 6.149048 4.919375 47 H 6.777234 7.931293 8.083855 7.116004 5.805108 48 H 7.833633 8.935940 8.936121 7.822018 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657097 6.495066 7.264934 7.268817 33 H 3.143993 3.636058 4.050597 4.069358 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054950 4.101713 36 H 7.302310 8.318029 9.605195 10.031170 9.213576 37 H 8.343119 9.152555 10.522700 11.167995 10.523685 38 H 10.065131 10.645795 12.031864 12.861342 12.395036 39 H 8.165844 8.204603 9.489109 10.621750 10.600048 40 H 5.909430 6.141752 7.481183 8.488829 8.328917 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323527 3.655202 4.737283 5.442460 5.225140 47 H 4.009434 4.729166 5.642458 5.963495 5.409577 48 H 2.667160 3.192811 3.930580 4.238956 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517483 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969697 4.928080 0.000000 35 H 2.830113 7.123370 4.804318 3.491884 0.000000 36 H 7.853704 8.695376 8.562231 5.242914 5.204745 37 H 9.145821 8.313582 9.276341 5.649062 6.816206 38 H 11.047828 9.062199 10.901365 7.037919 8.943676 39 H 9.458307 7.363523 9.485094 5.033708 8.086494 40 H 7.138335 6.440856 7.567536 2.774425 5.629777 41 H 3.369231 5.303948 4.179160 3.168276 4.521699 42 H 3.390745 8.052902 4.836582 6.932970 6.062351 43 H 2.135915 8.060544 4.146372 6.558652 4.573267 44 H 2.800121 5.152982 2.699879 3.637906 2.572083 45 H 4.103607 4.586084 3.797630 2.551769 3.016616 46 H 4.248948 7.402228 6.237017 2.666756 3.062500 47 H 4.430936 8.585878 6.843243 3.901289 2.516596 48 H 3.068132 7.892717 5.739309 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315567 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299515 4.958348 4.303132 0.000000 40 H 4.759595 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816866 10.106224 7.358984 5.454635 42 H 11.094029 12.251241 13.933195 11.597883 9.507631 43 H 9.722779 11.168866 13.144522 11.562280 9.247831 44 H 6.042599 7.113426 9.072116 8.320227 6.123763 45 H 4.824927 5.522168 7.348662 6.693018 4.614277 46 H 5.813761 6.882153 8.457145 6.374406 4.037658 47 H 5.373983 6.966354 8.862331 7.533062 5.145583 48 H 6.703994 8.113985 9.926098 8.087179 5.701103 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496101 6.397841 6.060031 4.768069 4.402619 47 H 4.898588 6.877918 5.989139 4.920128 4.819582 48 H 3.556894 5.136199 4.548391 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717967506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000020 -0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000261 -0.000000739 -0.000000665 2 9 0.000000090 -0.000000039 -0.000000078 3 9 0.000000878 0.000001197 0.000000410 4 8 0.000000386 0.000000237 -0.000000072 5 7 -0.000000475 0.000000504 0.000000266 6 7 -0.000000343 0.000000175 0.000000870 7 7 -0.000000703 0.000000618 0.000000888 8 7 -0.000000174 -0.000000242 -0.000000329 9 7 -0.000000314 -0.000000423 -0.000000076 10 6 -0.000000615 0.000000325 0.000001043 11 6 -0.000000568 0.000000276 0.000000866 12 6 -0.000000260 -0.000000345 0.000000109 13 6 -0.000000044 0.000000529 0.000000065 14 6 0.000000190 -0.000000206 -0.000000361 15 6 0.000000614 -0.000000052 -0.000000484 16 6 0.000000251 -0.000000382 -0.000000442 17 6 -0.000000105 -0.000000781 -0.000000780 18 6 -0.000000077 -0.000000718 -0.000000193 19 6 -0.000000328 -0.000000411 -0.000000175 20 6 -0.000000162 -0.000000516 -0.000000360 21 6 -0.000000413 -0.000000757 -0.000000592 22 6 -0.000000227 -0.000000825 -0.000000360 23 6 -0.000000352 -0.000000422 -0.000000184 24 6 -0.000000143 -0.000000189 -0.000000198 25 6 0.000000035 -0.000000296 -0.000000147 26 6 0.000000340 0.000000289 0.000000141 27 6 0.000000471 0.000000691 0.000000280 28 6 0.000000432 0.000000975 0.000000489 29 6 0.000000620 0.000000812 0.000000244 30 6 0.000000374 0.000000513 0.000000182 31 6 0.000000150 0.000000407 0.000000122 32 1 -0.000000664 0.000000559 0.000001155 33 1 -0.000000349 0.000000397 0.000000800 34 1 0.000000058 0.000000075 0.000000213 35 1 0.000000123 -0.000000244 -0.000000351 36 1 -0.000000283 -0.000001124 -0.000000709 37 1 -0.000000550 -0.000000984 -0.000000487 38 1 -0.000000597 -0.000000947 -0.000000378 39 1 0.000000072 0.000000009 -0.000000035 40 1 0.000000141 -0.000000058 -0.000000178 41 1 0.000000491 0.000000779 0.000000292 42 1 0.000000683 0.000001013 0.000000386 43 1 0.000000329 0.000000443 0.000000147 44 1 -0.000000332 -0.000000122 0.000000145 45 1 -0.000000419 -0.000000157 0.000000190 46 1 0.000000654 0.000000160 -0.000000472 47 1 0.000000652 -0.000000185 -0.000000758 48 1 0.000000723 0.000000177 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000490 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 0.000000059 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 49 DE= 4.09D-11 DEPred=-1.39D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00268 0.00312 0.00364 0.00707 Eigenvalues --- 0.00806 0.00961 0.01389 0.01528 0.01623 Eigenvalues --- 0.01794 0.01873 0.02013 0.02058 0.02067 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02185 Eigenvalues --- 0.02190 0.02203 0.02208 0.02224 0.02229 Eigenvalues --- 0.02238 0.02251 0.02261 0.02267 0.02380 Eigenvalues --- 0.02430 0.02478 0.02912 0.03142 0.04436 Eigenvalues --- 0.04678 0.04874 0.05170 0.05347 0.05555 Eigenvalues --- 0.05606 0.05928 0.06502 0.06696 0.07199 Eigenvalues --- 0.07277 0.08315 0.08821 0.09649 0.12665 Eigenvalues --- 0.14896 0.15421 0.15824 0.15874 0.15926 Eigenvalues --- 0.15993 0.15998 0.16002 0.16005 0.16008 Eigenvalues --- 0.16013 0.16098 0.16129 0.16763 0.18688 Eigenvalues --- 0.19111 0.19461 0.20927 0.21901 0.21956 Eigenvalues --- 0.22178 0.22836 0.22964 0.23411 0.23678 Eigenvalues --- 0.23995 0.24080 0.24720 0.24883 0.24938 Eigenvalues --- 0.25067 0.25102 0.25207 0.25836 0.26570 Eigenvalues --- 0.27759 0.29134 0.29837 0.30247 0.31284 Eigenvalues --- 0.32391 0.33323 0.33886 0.34448 0.34526 Eigenvalues --- 0.34594 0.34696 0.34809 0.34993 0.35329 Eigenvalues --- 0.35415 0.35461 0.35465 0.35493 0.35498 Eigenvalues --- 0.35680 0.35914 0.35978 0.36253 0.36293 Eigenvalues --- 0.38655 0.39660 0.41001 0.41728 0.42351 Eigenvalues --- 0.43107 0.44344 0.45376 0.45497 0.46554 Eigenvalues --- 0.46693 0.46909 0.47279 0.47429 0.47724 Eigenvalues --- 0.48010 0.48172 0.49554 0.50525 0.52193 Eigenvalues --- 0.52769 0.53723 0.54411 0.55984 0.59175 Eigenvalues --- 0.62950 0.66712 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.54620162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38195451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 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0.01149 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.408235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976571 6.690078 2 9 0 -2.017279 10.804796 2.789885 3 9 0 2.371022 9.380286 -0.060155 4 8 0 1.086117 8.435276 4.457244 5 7 0 1.114029 11.201022 5.099612 6 7 0 2.097944 10.929557 5.983433 7 7 0 2.721407 12.601928 4.591109 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759679 4.203426 11.983763 10 6 0 3.035309 11.794297 5.636912 11 6 0 1.504527 12.195409 4.278949 12 6 0 -0.112850 10.439032 5.104450 13 6 0 -0.055268 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372330 15 6 0 -1.355672 7.109364 3.451679 16 6 0 -1.468503 7.891449 5.803967 17 6 0 -2.181125 7.280783 8.049671 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978823 4.687692 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106611 6.377078 10.065288 22 6 0 0.822434 5.801270 10.916240 23 6 0 2.016666 5.281559 10.396189 24 6 0 2.265143 5.349541 9.018672 25 6 0 1.326784 5.924718 8.175830 26 6 0 0.059179 9.650890 2.719801 27 6 0 1.176792 9.302226 1.959866 28 6 0 1.284518 9.731906 0.645656 29 6 0 0.311475 10.509841 0.036799 30 6 0 -0.808048 10.865453 0.782487 31 6 0 -0.913193 10.435047 2.095241 32 1 0 3.978287 11.847495 6.164126 33 1 0 0.877794 12.587145 3.489897 34 1 0 0.930485 8.013152 5.323460 35 1 0 -2.212013 8.965296 4.135443 36 1 0 -2.731214 7.072881 8.956084 37 1 0 -1.014759 6.796952 10.485667 38 1 0 0.635312 5.758322 11.983835 39 1 0 3.189805 4.949177 8.616819 40 1 0 1.514904 5.971645 7.109107 41 1 0 1.957090 8.698102 2.405429 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601444 11.471643 0.359178 44 1 0 -0.937911 11.093210 4.816802 45 1 0 -0.267784 10.114797 6.135103 46 1 0 -0.468120 6.498715 3.631736 47 1 0 -2.243965 6.499157 3.635055 48 1 0 -1.360419 7.415287 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435507 3.911128 5.614116 2.839501 0.000000 6 N 5.901486 5.210506 6.244980 3.094266 1.350156 7 N 7.622754 5.378590 5.668863 4.478067 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368180 9 N 9.351330 12.707428 13.182724 9.039080 10.166482 10 C 7.187341 5.883309 6.222966 4.058816 2.081342 11 C 6.600488 4.068689 5.244383 3.787539 1.347138 12 C 4.086371 3.019577 5.827839 2.423104 1.444259 13 C 4.035695 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717683 3.812075 5.601634 2.954918 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256626 17 C 1.715563 6.333313 9.534109 4.991318 5.910090 18 C 2.544037 6.352747 8.790161 4.090193 5.328090 19 C 8.191611 11.589320 12.279617 8.003526 9.164560 20 C 3.984007 7.639901 9.493465 4.770420 6.039051 21 C 4.701756 8.728507 10.848157 6.091710 7.029818 22 C 6.076025 9.956751 11.648550 6.980411 7.942009 23 C 6.766862 10.229112 11.236559 6.788440 7.994281 24 C 6.296972 9.321842 9.933943 5.631917 7.136101 25 C 4.981515 8.000395 8.992376 4.493184 6.111282 26 C 5.262791 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920038 2.344263 3.608636 4.795567 4.737568 31 C 5.599669 1.355821 4.067471 3.684480 3.704402 32 H 7.964619 6.958414 6.885644 4.787622 3.123314 33 H 6.800470 3.471056 5.011641 4.268158 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242851 10.613647 6.055386 6.833727 37 H 4.426249 8.734581 11.373279 6.590877 7.275793 38 H 6.774122 10.818127 12.696024 8.001180 8.788896 39 H 7.122377 9.764996 9.777270 5.820691 7.467607 40 H 4.923661 7.381825 7.984365 3.644957 5.616507 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505945 2.593898 5.987968 6.142120 43 H 7.358552 2.554592 4.508891 5.765124 5.469802 44 H 4.161917 2.314435 6.137415 3.360147 2.074141 45 H 3.484464 3.837618 6.773775 2.732956 2.039984 46 H 4.214194 4.653057 5.476700 2.616751 5.173929 47 H 3.468747 4.393658 6.576746 3.938781 5.960585 48 H 4.611253 3.474217 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414142 0.000000 9 N 9.165488 11.236734 7.634362 0.000000 10 C 1.321554 1.358127 5.708963 9.921116 0.000000 11 C 2.204493 1.320416 5.658980 11.327915 2.085245 12 C 2.429163 3.602034 3.377890 10.060031 3.468596 13 C 3.304727 4.413366 2.976946 10.026390 4.294694 14 C 4.604098 5.899600 2.479498 10.055601 5.724805 15 C 5.738564 6.934633 3.173092 10.363771 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991103 8.019417 2.306489 7.761467 7.307831 18 C 5.207083 7.343687 1.378451 6.864029 6.510041 19 C 8.227824 10.359765 6.488553 1.162767 9.069288 20 C 5.596154 7.837637 2.462670 5.394483 6.811163 21 C 6.499744 8.758601 3.732138 4.832547 7.669970 22 C 7.229027 9.479574 4.877438 3.510003 8.287610 23 C 7.167908 9.369281 5.090805 2.592461 8.130443 24 C 6.354307 8.509326 4.251788 3.512689 7.318766 25 C 5.518125 7.705864 2.870716 4.835512 6.619450 26 C 4.054978 4.392935 4.434675 11.366158 4.686265 27 C 4.436871 4.494142 5.194005 11.538959 4.815099 28 C 5.530633 5.086087 6.543595 12.854695 5.677268 29 C 6.223350 5.561146 7.216238 13.942415 6.358488 30 C 5.958081 5.475216 6.695392 13.809972 6.260957 31 C 4.942624 4.912744 5.369343 12.587761 5.475552 32 H 2.100226 2.150186 6.322134 9.609774 1.081661 33 H 3.233278 2.147509 6.161342 12.277531 3.145338 34 H 3.209976 4.980021 1.939929 8.177896 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857942 8.908111 3.349940 7.715719 8.158520 37 H 6.858385 9.077582 4.072207 5.636128 8.055242 38 H 8.055172 10.287815 5.836282 3.489896 9.081653 39 H 6.625091 8.659696 4.892243 3.495313 7.467220 40 H 5.117418 7.194207 2.523085 5.650477 6.195342 41 H 4.219164 4.538859 4.937983 10.732936 4.603419 42 H 7.173531 6.291077 8.289606 14.944964 7.188418 43 H 6.753634 6.154171 7.454869 14.720720 7.032642 44 H 3.256412 3.964565 4.097184 10.995536 4.117108 45 H 2.506692 4.183898 2.765159 9.239675 3.738895 46 H 5.634494 6.952891 2.992044 9.638412 6.658674 47 H 6.632910 7.925451 3.468255 10.536368 7.740586 48 H 6.093628 6.953550 4.180959 11.328239 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893468 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208045 4.788176 4.820241 3.915466 4.674643 18 C 6.664434 4.388017 4.275552 3.671816 4.348051 19 C 10.364875 8.981364 8.941574 8.924030 9.262663 20 C 7.375879 5.370806 5.290338 4.935094 5.478705 21 C 8.362443 6.411664 6.534248 6.147628 6.770245 22 C 9.241422 7.494031 7.602549 7.346149 7.885108 23 C 9.245768 7.690050 7.640434 7.546368 7.933458 24 C 8.361185 6.846818 6.609643 6.600962 6.870131 25 C 7.385041 5.646677 5.353203 5.238649 5.560266 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722373 3.583840 2.533580 3.623594 3.667086 28 C 4.395232 4.725833 3.809248 4.771639 4.660696 29 C 4.718087 5.085877 4.353233 5.125937 5.099413 30 C 4.397957 4.398238 3.851348 4.424173 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632717 33 H 1.081136 2.864008 3.581327 4.878676 5.915734 34 H 4.348770 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127569 5.746468 5.879525 4.951718 5.673793 37 H 8.603108 6.560159 6.823094 6.313133 7.049171 38 H 10.077544 8.354325 8.563908 8.277696 8.864932 39 H 8.611919 7.306352 6.952727 7.077462 7.211549 40 H 6.837041 5.160017 4.636968 4.613527 4.786584 41 H 3.993250 3.821021 2.723372 3.863665 3.820093 42 H 5.551340 6.133885 5.437070 6.177025 6.063775 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063212 4.221516 2.782767 2.168564 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880301 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309399 6.772739 27 C 4.874935 7.242069 6.561823 10.547122 7.381998 28 C 6.129810 8.534525 7.914648 11.883455 8.762109 29 C 6.579097 8.991439 8.559316 12.931490 9.557759 30 C 5.873343 8.218708 7.969336 12.748246 9.103310 31 C 4.531326 6.856550 6.616182 11.505552 7.773930 32 H 6.741478 7.896106 7.011023 8.851197 7.099615 33 H 5.736688 7.635836 7.223042 11.285567 8.081096 34 H 2.449662 4.201274 3.186523 7.115457 3.795534 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829298 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784112 6.917901 42 H 7.643607 10.058281 9.635940 13.949761 10.628323 43 H 6.517759 8.777414 8.669672 13.640842 9.878353 44 H 3.392240 5.150885 5.019919 9.901032 6.141739 45 H 2.548461 3.918938 3.537073 8.146975 4.487901 46 H 2.767501 4.802516 4.192118 8.574515 5.087112 47 H 2.691467 4.483717 4.393809 9.427051 5.577738 48 H 3.436176 5.707923 5.404756 10.243018 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043725 9.087559 9.047084 7.940003 6.727513 27 C 8.712146 9.622832 9.383107 8.163025 7.075893 28 C 10.095523 11.006739 10.743115 9.501271 8.438009 29 C 10.854728 11.865662 11.728579 10.541326 9.396703 30 C 10.334792 11.445408 11.470926 10.378080 9.144938 31 C 8.979942 10.114066 10.200405 9.159591 7.895197 32 H 7.863264 8.312570 8.054181 7.301144 6.793873 33 H 9.097788 10.059907 10.117583 9.212763 8.157665 34 H 5.122230 6.015254 5.862932 4.746654 3.557334 35 H 6.804017 8.074536 8.405271 7.547486 6.171947 36 H 2.933090 4.252954 5.274951 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265558 9.061621 8.690717 7.419079 6.433231 42 H 11.932220 12.932248 12.766461 11.558680 10.435733 43 H 11.063349 12.226195 12.334887 11.287934 10.022122 44 H 7.104898 8.264780 8.581047 7.804166 6.566980 45 H 5.426129 6.531030 6.836356 6.118690 4.925848 46 H 6.444848 7.430744 7.308451 6.149017 4.919344 47 H 6.777247 7.931298 8.083839 7.115968 5.805072 48 H 7.833632 8.935935 8.936107 7.821996 6.540057 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657081 6.495046 7.264913 7.268799 33 H 3.144006 3.636082 4.050620 4.069373 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041121 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605192 10.031165 9.213569 37 H 8.343079 9.152517 10.522663 11.167957 10.523646 38 H 10.065105 10.645770 12.031839 12.861317 12.395010 39 H 8.165888 8.204650 9.489154 10.621794 10.600090 40 H 5.909482 6.141805 7.481232 8.488875 8.328960 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969708 4.928098 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853695 8.695365 8.562198 5.242910 5.204746 37 H 9.145781 8.313495 9.276254 5.649026 6.816192 38 H 11.047802 9.062148 10.901312 7.037896 8.943668 39 H 9.458348 7.363708 9.485214 5.033754 8.086506 40 H 7.138380 6.441029 7.567656 2.774496 5.629790 41 H 3.369232 5.303934 4.179188 3.168277 4.521698 42 H 3.390745 8.052879 4.836596 6.932970 6.062348 43 H 2.135914 8.060526 4.146368 6.558652 4.573264 44 H 2.800123 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586088 3.797626 2.551770 3.016624 46 H 4.248955 7.402228 6.237033 2.666748 3.062500 47 H 4.430938 8.585879 6.843248 3.901285 2.516595 48 H 3.068138 7.892710 5.739320 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315595 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816830 10.106199 7.359034 5.454693 42 H 11.094025 12.251203 13.933169 11.597926 9.507675 43 H 9.722770 11.168827 13.144495 11.562320 9.247872 44 H 6.042568 7.113351 9.072069 8.320295 6.123838 45 H 4.824901 5.522089 7.348614 6.693091 4.614365 46 H 5.813771 6.882160 8.457145 6.374365 4.037610 47 H 5.374004 6.966384 8.862347 7.533011 5.145522 48 H 6.704005 8.113989 9.926097 8.087151 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773211 0.000000 46 H 3.496108 6.397850 6.060038 4.768068 4.402616 47 H 4.898591 6.877921 5.989141 4.920124 4.819583 48 H 3.556892 5.136203 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714018901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000022 0.000014 -0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000813 -0.000000572 2 9 0.000000052 -0.000000010 -0.000000051 3 9 0.000000803 0.000001213 0.000000461 4 8 0.000000303 0.000000325 -0.000000096 5 7 -0.000000537 0.000000167 0.000000683 6 7 -0.000000563 0.000000295 0.000000578 7 7 -0.000000376 0.000000569 0.000001209 8 7 -0.000000027 -0.000000255 -0.000000467 9 7 -0.000000373 -0.000000362 -0.000000125 10 6 -0.000000585 0.000000534 0.000000874 11 6 -0.000000485 0.000000199 0.000000767 12 6 -0.000000207 0.000000009 0.000000187 13 6 -0.000000017 0.000000153 -0.000000024 14 6 0.000000222 -0.000000167 -0.000000380 15 6 0.000000576 0.000000042 -0.000000466 16 6 0.000000193 -0.000000418 -0.000000316 17 6 -0.000000297 -0.000000826 -0.000000674 18 6 -0.000000109 -0.000000573 -0.000000353 19 6 -0.000000253 -0.000000469 -0.000000107 20 6 -0.000000152 -0.000000544 -0.000000374 21 6 -0.000000413 -0.000000823 -0.000000426 22 6 -0.000000449 -0.000000777 -0.000000371 23 6 -0.000000230 -0.000000485 -0.000000178 24 6 0.000000005 -0.000000213 -0.000000089 25 6 -0.000000068 -0.000000155 -0.000000273 26 6 0.000000280 0.000000341 0.000000149 27 6 0.000000448 0.000000692 0.000000288 28 6 0.000000553 0.000000947 0.000000366 29 6 0.000000623 0.000000808 0.000000292 30 6 0.000000354 0.000000528 0.000000205 31 6 0.000000200 0.000000333 0.000000091 32 1 -0.000000745 0.000000541 0.000001115 33 1 -0.000000451 0.000000439 0.000000662 34 1 0.000000073 0.000000038 0.000000212 35 1 0.000000150 -0.000000222 -0.000000351 36 1 -0.000000348 -0.000001071 -0.000000768 37 1 -0.000000537 -0.000001060 -0.000000493 38 1 -0.000000613 -0.000000973 -0.000000385 39 1 0.000000115 0.000000038 -0.000000078 40 1 0.000000198 -0.000000039 -0.000000204 41 1 0.000000490 0.000000753 0.000000305 42 1 0.000000681 0.000001020 0.000000375 43 1 0.000000339 0.000000450 0.000000123 44 1 -0.000000379 -0.000000110 0.000000179 45 1 -0.000000394 -0.000000214 0.000000161 46 1 0.000000687 0.000000141 -0.000000451 47 1 0.000000673 -0.000000181 -0.000000757 48 1 0.000000715 0.000000186 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000043 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 50 DE= -3.23D-11 DEPred=-2.41D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00198 0.00242 0.00305 0.00358 0.00721 Eigenvalues --- 0.00821 0.00962 0.01371 0.01564 0.01631 Eigenvalues --- 0.01794 0.01875 0.02020 0.02058 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02183 Eigenvalues --- 0.02193 0.02203 0.02208 0.02225 0.02231 Eigenvalues --- 0.02237 0.02251 0.02260 0.02269 0.02382 Eigenvalues --- 0.02429 0.02478 0.02913 0.03144 0.04434 Eigenvalues --- 0.04698 0.04857 0.05176 0.05384 0.05554 Eigenvalues --- 0.05611 0.05951 0.06516 0.06735 0.07231 Eigenvalues --- 0.07348 0.08316 0.08820 0.09654 0.12681 Eigenvalues --- 0.14914 0.15465 0.15815 0.15905 0.15933 Eigenvalues --- 0.15995 0.15997 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16101 0.16135 0.16768 0.18744 Eigenvalues --- 0.19073 0.19714 0.20883 0.21885 0.21963 Eigenvalues --- 0.22197 0.22787 0.22955 0.23442 0.23694 Eigenvalues --- 0.24000 0.24330 0.24758 0.24890 0.24930 Eigenvalues --- 0.25072 0.25112 0.25217 0.25840 0.26620 Eigenvalues --- 0.27794 0.29112 0.29901 0.30326 0.31385 Eigenvalues --- 0.32530 0.33296 0.33818 0.34450 0.34526 Eigenvalues --- 0.34596 0.34701 0.34808 0.35027 0.35330 Eigenvalues --- 0.35415 0.35460 0.35466 0.35493 0.35502 Eigenvalues --- 0.35682 0.35947 0.35979 0.36256 0.36303 Eigenvalues --- 0.38656 0.39662 0.41034 0.41733 0.42371 Eigenvalues --- 0.43178 0.44343 0.45385 0.45744 0.46563 Eigenvalues --- 0.46747 0.46910 0.47331 0.47474 0.47718 Eigenvalues --- 0.48017 0.48177 0.49679 0.50619 0.52192 Eigenvalues --- 0.53241 0.53785 0.54431 0.55984 0.59188 Eigenvalues --- 0.63160 0.66927 1.26073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.99223154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52406 0.47594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 -0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 -0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 -0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 0.00000 -0.00000 2.01206 A10 2.12084 0.00000 -0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 -0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 0.00000 1.90183 A17 1.85508 0.00000 -0.00000 0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 0.00000 1.92683 A19 1.91226 0.00000 -0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 -0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 0.00000 -0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 -0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 -0.00000 0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 -0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 -0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 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3.05249 D60 3.08271 -0.00000 -0.00000 -0.00000 -0.00000 3.08271 D61 -1.10440 0.00000 -0.00000 -0.00000 -0.00000 -1.10440 D62 0.98787 0.00000 -0.00000 -0.00000 -0.00000 0.98787 D63 2.35817 0.00000 0.00001 -0.00000 0.00001 2.35818 D64 -0.81068 0.00000 0.00001 -0.00000 0.00001 -0.81067 D65 -1.77509 0.00000 0.00001 -0.00000 0.00001 -1.77508 D66 1.33924 0.00000 0.00001 0.00000 0.00001 1.33925 D67 0.29785 0.00000 0.00001 0.00000 0.00001 0.29786 D68 -2.87100 0.00000 0.00001 0.00000 0.00001 -2.87099 D69 -0.01276 -0.00000 -0.00000 0.00000 -0.00000 -0.01276 D70 -3.13780 -0.00000 -0.00000 0.00000 -0.00000 -3.13780 D71 3.10187 0.00000 0.00000 0.00000 0.00000 3.10187 D72 -0.02317 0.00000 0.00000 -0.00000 0.00000 -0.02317 D73 2.86684 0.00000 0.00002 0.00000 0.00002 2.86687 D74 -0.27717 0.00000 0.00002 0.00000 0.00002 -0.27714 D75 -0.29215 0.00000 0.00002 0.00000 0.00003 -0.29213 D76 2.84702 0.00000 0.00002 0.00000 0.00003 2.84705 D77 3.12772 0.00000 0.00000 0.00000 0.00000 3.12772 D78 -0.03406 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.765002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017277 10.804803 2.789888 3 9 0 2.371015 9.380277 -0.060158 4 8 0 1.086113 8.435271 4.457242 5 7 0 1.114037 11.201015 5.099612 6 7 0 2.097948 10.929546 5.983436 7 7 0 2.721426 12.601908 4.591107 8 7 0 -0.484287 7.381157 6.490650 9 7 0 3.759689 4.203447 11.983765 10 6 0 3.035321 11.794278 5.636914 11 6 0 1.504544 12.195395 4.278946 12 6 0 -0.112846 10.439032 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348772 8.336830 4.372332 15 6 0 -1.355684 7.109370 3.451679 16 6 0 -1.468507 7.891452 5.803968 17 6 0 -2.181130 7.280774 8.049668 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978830 4.687709 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106627 6.377048 10.065284 22 6 0 0.822420 5.801245 10.916236 23 6 0 2.016671 5.281571 10.396190 24 6 0 2.265162 5.349584 9.018678 25 6 0 1.326800 5.924757 8.175835 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176787 9.302221 1.959864 28 6 0 1.284513 9.731901 0.645654 29 6 0 0.311472 10.509840 0.036799 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435050 2.095241 32 1 0 3.978298 11.847472 6.164130 33 1 0 0.877816 12.587133 3.489892 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965305 4.135449 36 1 0 -2.731221 7.072869 8.956080 37 1 0 -1.014790 6.796892 10.485661 38 1 0 0.635286 5.758272 11.983829 39 1 0 3.189837 4.949249 8.616828 40 1 0 1.514932 5.971708 7.109115 41 1 0 1.957083 8.698093 2.405426 42 1 0 0.430829 10.827307 -0.992944 43 1 0 -1.601442 11.471649 0.359180 44 1 0 -0.937903 11.093215 4.816801 45 1 0 -0.267782 10.114799 6.135103 46 1 0 -0.468134 6.498718 3.631732 47 1 0 -2.243979 6.499166 3.635058 48 1 0 -1.360435 7.415295 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435518 3.911130 5.614117 2.839499 0.000000 6 N 5.901494 5.210508 6.244985 3.094267 1.350156 7 N 7.622766 5.378595 5.668859 4.478061 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368174 9 N 9.351332 12.707424 13.182718 9.039076 10.166464 10 C 7.187350 5.883313 6.222969 4.058813 2.081342 11 C 6.600501 4.068694 5.244377 3.787533 1.347138 12 C 4.086383 3.019577 5.827838 2.423105 1.444258 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717675 3.812073 5.601634 2.954919 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333318 9.534109 4.991319 5.910097 18 C 2.544038 6.352749 8.790160 4.090194 5.328089 19 C 8.191612 11.589317 12.279612 8.003522 9.164544 20 C 3.984007 7.639901 9.493464 4.770419 6.039045 21 C 4.701755 8.728517 10.848165 6.091720 7.029835 22 C 6.076025 9.956758 11.648556 6.980418 7.942020 23 C 6.766863 10.229109 11.236555 6.788437 7.994267 24 C 6.296974 9.321831 9.933929 5.631902 7.136064 25 C 4.981517 8.000384 8.992363 4.493167 6.111246 26 C 5.262795 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920043 2.344263 3.608636 4.795567 4.737570 31 C 5.599674 1.355821 4.067471 3.684480 3.704404 32 H 7.964627 6.958418 6.885649 4.787620 3.123314 33 H 6.800485 3.471061 5.011629 4.268151 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242857 10.613647 6.055388 6.833736 37 H 4.426248 8.734601 11.373296 6.590897 7.275832 38 H 6.774121 10.818139 12.696035 8.001192 8.788919 39 H 7.122380 9.764978 9.777247 5.820666 7.467551 40 H 4.923664 7.381805 7.984341 3.644923 5.616447 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142122 43 H 7.358557 2.554592 4.508891 5.765124 5.469805 44 H 4.161934 2.314435 6.137412 3.360147 2.074141 45 H 3.484476 3.837617 6.773775 2.732958 2.039984 46 H 4.214187 4.653054 5.476696 2.616751 5.173928 47 H 3.468734 4.393657 6.576746 3.938782 5.960585 48 H 4.611245 3.474213 4.883682 3.353692 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165464 11.236704 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921086 0.000000 11 C 2.204493 1.320416 5.658972 11.327892 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468596 13 C 3.304728 4.413364 2.976944 10.026386 4.294693 14 C 4.604097 5.899598 2.479498 10.055602 5.724804 15 C 5.738564 6.934630 3.173097 10.363780 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991107 8.019425 2.306489 7.761469 7.307836 18 C 5.207080 7.343685 1.378452 6.864030 6.510037 19 C 8.227802 10.359738 6.488553 1.162767 9.069260 20 C 5.596144 7.837627 2.462670 5.394483 6.811151 21 C 6.499760 8.758618 3.732141 4.832547 7.669986 22 C 7.229036 9.479583 4.877440 3.510003 8.287618 23 C 7.167889 9.369258 5.090806 2.592461 8.130419 24 C 6.354260 8.509275 4.251786 3.512689 7.318712 25 C 5.518080 7.705817 2.870713 4.835513 6.619400 26 C 4.054982 4.392935 4.434674 11.366153 4.686268 27 C 4.436875 4.494139 5.194004 11.538954 4.815101 28 C 5.530638 5.086085 6.543594 12.854690 5.677271 29 C 6.223355 5.561146 7.216237 13.942409 6.358492 30 C 5.958086 5.475219 6.695392 13.809967 6.260962 31 C 4.942627 4.912746 5.369342 12.587756 5.475556 32 H 2.100226 2.150186 6.322123 9.609737 1.081661 33 H 3.233278 2.147509 6.161336 12.277511 3.145338 34 H 3.209972 4.980013 1.939927 8.177892 4.338841 35 H 5.084201 6.145841 3.322882 10.951375 6.147522 36 H 6.857948 8.908121 3.349940 7.715722 8.158528 37 H 6.858425 9.077626 4.072213 5.636127 8.055285 38 H 8.055195 10.287841 5.836285 3.489895 9.081678 39 H 6.625022 8.659620 4.892239 3.495314 7.467140 40 H 5.117345 7.194133 2.523079 5.650477 6.195263 41 H 4.219168 4.538853 4.937981 10.732931 4.603420 42 H 7.173536 6.291078 8.289605 14.944959 7.188423 43 H 6.753638 6.154176 7.454869 14.720715 7.032648 44 H 3.256412 3.964566 4.097183 10.995528 4.117108 45 H 2.506691 4.183898 2.765155 9.239667 3.738895 46 H 5.634495 6.952886 2.992051 9.638424 6.658672 47 H 6.632909 7.925449 3.468260 10.536378 7.740584 48 H 6.093631 6.953549 4.180964 11.328248 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523559 1.504088 2.481461 17 C 7.208054 4.788185 4.820244 3.915466 4.674639 18 C 6.664433 4.388019 4.275554 3.671816 4.348052 19 C 10.364854 8.981356 8.941570 8.924031 9.262670 20 C 7.375872 5.370805 5.290337 4.935094 5.478709 21 C 8.362461 6.411680 6.534258 6.147632 6.770245 22 C 9.241432 7.494042 7.602556 7.346152 7.885110 23 C 9.245751 7.690044 7.640431 7.546369 7.933465 24 C 8.361143 6.846794 6.609629 6.600961 6.870142 25 C 7.385001 5.646652 5.353188 5.238647 5.560278 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640331 31 C 3.703085 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878675 5.915730 34 H 4.348762 2.649793 1.923948 2.490864 3.089811 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127580 5.746478 5.879529 4.951717 5.673787 37 H 8.603150 6.560193 6.823114 6.313140 7.049167 38 H 10.077568 8.354345 8.563921 8.277701 8.864932 39 H 8.611855 7.306315 6.952705 7.077458 7.211564 40 H 6.836976 5.159974 4.636940 4.613522 4.786602 41 H 3.993243 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063774 43 H 5.053269 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030345 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720302 1.402033 26 C 3.865427 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883450 8.762108 29 C 6.579097 8.991441 8.559317 12.931486 9.557758 30 C 5.873344 8.218711 7.969338 12.748242 9.103310 31 C 4.531327 6.856553 6.616183 11.505548 7.773930 32 H 6.741475 7.896109 7.011017 8.851164 7.099601 33 H 5.736689 7.635847 7.223043 11.285549 8.081091 34 H 2.449661 4.201275 3.186523 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607069 2.939323 37 H 4.829303 2.743821 2.729642 4.584179 2.162435 38 H 6.867829 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882599 4.633901 2.675541 3.408173 40 H 3.780177 4.032267 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917899 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517760 8.777418 8.669674 13.640839 9.878353 44 H 3.392245 5.150898 5.019924 9.901026 6.141740 45 H 2.548462 3.918948 3.537076 8.146968 4.487901 46 H 2.767501 4.802513 4.192121 8.574526 5.087118 47 H 2.691466 4.483709 4.393810 9.427061 5.577741 48 H 3.436175 5.707919 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043734 9.087566 9.047081 7.939990 6.727499 27 C 8.712154 9.622838 9.383104 8.163011 7.075879 28 C 10.095531 11.006745 10.743112 9.501258 8.437995 29 C 10.854736 11.865669 11.728576 10.541313 9.396691 30 C 10.334801 11.445415 11.470923 10.378068 9.144926 31 C 8.979951 10.114072 10.200403 9.159579 7.895185 32 H 7.863279 8.312577 8.054152 7.301083 6.793817 33 H 9.097806 10.059918 10.117569 9.212726 8.157629 34 H 5.122238 6.015260 5.862928 4.746640 3.557317 35 H 6.804020 8.074538 8.405271 7.547482 6.171943 36 H 2.933086 4.252953 5.274954 5.285591 4.288878 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265566 9.061626 8.690713 7.419065 6.433216 42 H 11.932228 12.932255 12.766458 11.558667 10.435721 43 H 11.063358 12.226202 12.334885 11.287923 10.022111 44 H 7.104916 8.264792 8.581043 7.804145 6.566959 45 H 5.426148 6.531043 6.836350 6.118666 4.925823 46 H 6.444850 7.430747 7.308461 6.149033 4.919359 47 H 6.777241 7.931296 8.083847 7.115986 5.805090 48 H 7.833633 8.935938 8.936115 7.822007 6.540068 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657085 6.495051 7.264919 7.268805 33 H 3.144001 3.636072 4.050610 4.069366 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302306 8.318027 9.605193 10.031168 9.213573 37 H 8.343098 9.152535 10.522681 11.167975 10.523665 38 H 10.065117 10.645782 12.031850 12.861329 12.395023 39 H 8.165867 8.204626 9.489132 10.621772 10.600069 40 H 5.909457 6.141779 7.481208 8.488853 8.328939 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655207 4.737288 5.442465 5.225145 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969702 4.928090 0.000000 35 H 2.830112 7.123371 4.804315 3.491884 0.000000 36 H 7.853699 8.695370 8.562212 5.242911 5.204745 37 H 9.145800 8.313538 9.276294 5.649043 6.816199 38 H 11.047815 9.062173 10.901337 7.037907 8.943672 39 H 9.458328 7.363618 9.485156 5.033731 8.086500 40 H 7.138358 6.440945 7.567599 2.774461 5.629784 41 H 3.369232 5.303937 4.179176 3.168277 4.521699 42 H 3.390745 8.052886 4.836589 6.932971 6.062350 43 H 2.135914 8.060532 4.146369 6.558652 4.573266 44 H 2.800121 5.152982 2.699873 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248952 7.402226 6.237026 2.666752 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516596 48 H 3.068135 7.892712 5.739316 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315581 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299507 4.958348 4.303132 0.000000 40 H 4.759585 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816847 10.106210 7.359009 5.454664 42 H 11.094027 12.251221 13.933181 11.597904 9.507654 43 H 9.722775 11.168846 13.144508 11.562301 9.247852 44 H 6.042582 7.113387 9.072091 8.320262 6.123801 45 H 4.824912 5.522127 7.348636 6.693055 4.614323 46 H 5.813767 6.882157 8.457146 6.374385 4.037634 47 H 5.373994 6.966370 8.862340 7.533036 5.145551 48 H 6.704000 8.113988 9.926098 8.087165 5.701087 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397846 6.060035 4.768068 4.402618 47 H 4.898591 6.877921 5.989141 4.920126 4.819583 48 H 3.556895 5.136203 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716886350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1351 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2814 2694. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000101 -0.000000776 -0.000000664 2 9 0.000000058 -0.000000012 -0.000000049 3 9 0.000000792 0.000001220 0.000000474 4 8 0.000000195 0.000000292 0.000000092 5 7 -0.000000431 0.000000302 0.000000448 6 7 -0.000000460 0.000000174 0.000000763 7 7 -0.000000707 0.000000568 0.000000971 8 7 0.000000040 -0.000000335 -0.000000272 9 7 -0.000000307 -0.000000421 -0.000000066 10 6 -0.000000600 0.000000435 0.000000996 11 6 -0.000000408 0.000000417 0.000000753 12 6 -0.000000337 -0.000000078 0.000000205 13 6 0.000000102 0.000000157 0.000000038 14 6 0.000000223 -0.000000136 -0.000000311 15 6 0.000000594 0.000000007 -0.000000509 16 6 -0.000000004 -0.000000343 -0.000000444 17 6 -0.000000157 -0.000000855 -0.000000645 18 6 -0.000000119 -0.000000597 -0.000000353 19 6 -0.000000302 -0.000000428 -0.000000143 20 6 -0.000000172 -0.000000527 -0.000000424 21 6 -0.000000396 -0.000000783 -0.000000447 22 6 -0.000000441 -0.000000755 -0.000000320 23 6 -0.000000265 -0.000000459 -0.000000253 24 6 -0.000000059 -0.000000200 -0.000000201 25 6 -0.000000016 -0.000000248 -0.000000190 26 6 0.000000268 0.000000369 0.000000132 27 6 0.000000459 0.000000694 0.000000264 28 6 0.000000584 0.000000923 0.000000362 29 6 0.000000572 0.000000836 0.000000300 30 6 0.000000376 0.000000520 0.000000170 31 6 0.000000208 0.000000310 0.000000097 32 1 -0.000000698 0.000000542 0.000001144 33 1 -0.000000364 0.000000380 0.000000769 34 1 0.000000114 0.000000119 0.000000037 35 1 0.000000145 -0.000000249 -0.000000363 36 1 -0.000000339 -0.000001090 -0.000000741 37 1 -0.000000545 -0.000001012 -0.000000487 38 1 -0.000000607 -0.000000952 -0.000000372 39 1 0.000000095 0.000000011 -0.000000065 40 1 0.000000174 -0.000000054 -0.000000194 41 1 0.000000486 0.000000767 0.000000300 42 1 0.000000682 0.000001019 0.000000377 43 1 0.000000339 0.000000444 0.000000131 44 1 -0.000000343 -0.000000125 0.000000186 45 1 -0.000000392 -0.000000212 0.000000157 46 1 0.000000675 0.000000140 -0.000000450 47 1 0.000000671 -0.000000176 -0.000000750 48 1 0.000000717 0.000000174 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000020 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 51 DE= -4.23D-11 DEPred=-1.77D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00253 0.00310 0.00362 0.00700 Eigenvalues --- 0.00807 0.00961 0.01396 0.01535 0.01623 Eigenvalues --- 0.01794 0.01873 0.02016 0.02059 0.02067 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02184 Eigenvalues --- 0.02191 0.02203 0.02208 0.02225 0.02229 Eigenvalues --- 0.02239 0.02251 0.02261 0.02267 0.02381 Eigenvalues --- 0.02433 0.02479 0.02913 0.03139 0.04441 Eigenvalues --- 0.04685 0.04876 0.05162 0.05348 0.05554 Eigenvalues --- 0.05606 0.05920 0.06502 0.06696 0.07189 Eigenvalues --- 0.07288 0.08314 0.08828 0.09658 0.12650 Eigenvalues --- 0.14843 0.15377 0.15810 0.15897 0.15927 Eigenvalues --- 0.15992 0.15998 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16099 0.16134 0.16770 0.18686 Eigenvalues --- 0.19113 0.19450 0.20929 0.21866 0.22023 Eigenvalues --- 0.22162 0.22828 0.22985 0.23425 0.23679 Eigenvalues --- 0.23996 0.24116 0.24708 0.24879 0.24932 Eigenvalues --- 0.25065 0.25100 0.25210 0.25836 0.26616 Eigenvalues --- 0.27760 0.29143 0.29799 0.30259 0.31322 Eigenvalues --- 0.32479 0.33324 0.33908 0.34449 0.34526 Eigenvalues --- 0.34597 0.34700 0.34810 0.35018 0.35330 Eigenvalues --- 0.35415 0.35460 0.35467 0.35493 0.35498 Eigenvalues --- 0.35679 0.35920 0.35980 0.36264 0.36304 Eigenvalues --- 0.38639 0.39657 0.41038 0.41751 0.42343 Eigenvalues --- 0.43129 0.44336 0.45381 0.45586 0.46534 Eigenvalues --- 0.46687 0.46911 0.47245 0.47444 0.47755 Eigenvalues --- 0.48008 0.48176 0.49600 0.50480 0.52244 Eigenvalues --- 0.52633 0.53661 0.54371 0.55968 0.59165 Eigenvalues --- 0.62952 0.66738 1.26080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.30853274D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43277924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000017 0.000004 NO Predicted change in Energy=-3.337845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976570 6.690078 2 9 0 -2.017279 10.804798 2.789886 3 9 0 2.371022 9.380284 -0.060155 4 8 0 1.086117 8.435275 4.457244 5 7 0 1.114030 11.201021 5.099611 6 7 0 2.097945 10.929556 5.983433 7 7 0 2.721409 12.601926 4.591107 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759681 4.203429 11.983763 10 6 0 3.035311 11.794295 5.636911 11 6 0 1.504529 12.195406 4.278948 12 6 0 -0.112849 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372331 15 6 0 -1.355674 7.109365 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181126 7.280782 8.049671 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978824 4.687695 11.271179 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106614 6.377072 10.065287 22 6 0 0.822431 5.801265 10.916239 23 6 0 2.016667 5.281561 10.396189 24 6 0 2.265146 5.349548 9.018673 25 6 0 1.326787 5.924725 8.175831 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176792 9.302225 1.959866 28 6 0 1.284517 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865454 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978289 11.847492 6.164125 33 1 0 0.877797 12.587143 3.489895 34 1 0 0.930485 8.013151 5.323460 35 1 0 -2.212013 8.965298 4.135445 36 1 0 -2.731215 7.072880 8.956083 37 1 0 -1.014765 6.796941 10.485666 38 1 0 0.635307 5.758312 11.983834 39 1 0 3.189810 4.949190 8.616820 40 1 0 1.514909 5.971657 7.109109 41 1 0 1.957089 8.698100 2.405429 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601443 11.471644 0.359179 44 1 0 -0.937910 11.093211 4.816803 45 1 0 -0.267783 10.114797 6.135103 46 1 0 -0.468123 6.498716 3.631736 47 1 0 -2.243967 6.499159 3.635056 48 1 0 -1.360421 7.415288 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435509 3.911128 5.614116 2.839501 0.000000 6 N 5.901488 5.210506 6.244980 3.094267 1.350156 7 N 7.622755 5.378590 5.668861 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368180 9 N 9.351331 12.707427 13.182722 9.039079 10.166480 10 C 7.187343 5.883309 6.222965 4.058816 2.081342 11 C 6.600490 4.068689 5.244381 3.787538 1.347138 12 C 4.086373 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717682 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333314 9.534108 4.991318 5.910091 18 C 2.544037 6.352748 8.790161 4.090194 5.328090 19 C 8.191611 11.589319 12.279615 8.003525 9.164558 20 C 3.984007 7.639901 9.493465 4.770420 6.039051 21 C 4.701756 8.728509 10.848159 6.091712 7.029822 22 C 6.076025 9.956752 11.648551 6.980412 7.942012 23 C 6.766862 10.229111 11.236558 6.788439 7.994280 24 C 6.296973 9.321840 9.933940 5.631914 7.136095 25 C 4.981515 8.000393 8.992374 4.493181 6.111276 26 C 5.262791 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920039 2.344263 3.608636 4.795567 4.737567 31 C 5.599669 1.355821 4.067471 3.684480 3.704402 32 H 7.964621 6.958414 6.885643 4.787622 3.123314 33 H 6.800472 3.471056 5.011638 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833728 37 H 4.426249 8.734585 11.373282 6.590881 7.275801 38 H 6.774122 10.818129 12.696025 8.001182 8.788901 39 H 7.122378 9.764993 9.777265 5.820686 7.467598 40 H 4.923661 7.381821 7.984360 3.644950 5.616497 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358553 2.554592 4.508891 5.765124 5.469802 44 H 4.161919 2.314435 6.137414 3.360147 2.074141 45 H 3.484466 3.837619 6.773775 2.732957 2.039984 46 H 4.214193 4.653057 5.476699 2.616751 5.173929 47 H 3.468745 4.393657 6.576746 3.938781 5.960585 48 H 4.611251 3.474216 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165485 11.236731 7.634362 0.000000 10 C 1.321554 1.358127 5.708962 9.921113 0.000000 11 C 2.204493 1.320416 5.658979 11.327912 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304728 4.413365 2.976946 10.026389 4.294694 14 C 4.604099 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934632 3.173093 10.363773 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991105 8.019419 2.306489 7.761467 7.307833 18 C 5.207084 7.343688 1.378451 6.864029 6.510042 19 C 8.227821 10.359762 6.488553 1.162767 9.069285 20 C 5.596153 7.837636 2.462670 5.394483 6.811163 21 C 6.499748 8.758606 3.732139 4.832547 7.669975 22 C 7.229030 9.479578 4.877439 3.510003 8.287614 23 C 7.167906 9.369279 5.090805 2.592461 8.130441 24 C 6.354300 8.509318 4.251788 3.512689 7.318759 25 C 5.518118 7.705857 2.870715 4.835512 6.619443 26 C 4.054978 4.392934 4.434675 11.366157 4.686265 27 C 4.436871 4.494140 5.194005 11.538958 4.815098 28 C 5.530632 5.086085 6.543595 12.854694 5.677267 29 C 6.223350 5.561144 7.216237 13.942413 6.358487 30 C 5.958081 5.475215 6.695392 13.809971 6.260956 31 C 4.942624 4.912743 5.369343 12.587760 5.475552 32 H 2.100226 2.150186 6.322134 9.609770 1.081661 33 H 3.233278 2.147509 6.161341 12.277528 3.145338 34 H 3.209976 4.980021 1.939929 8.177895 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857943 8.908113 3.349940 7.715720 8.158522 37 H 6.858394 9.077592 4.072208 5.636128 8.055252 38 H 8.055178 10.287822 5.836282 3.489896 9.081659 39 H 6.625080 8.659684 4.892242 3.495313 7.467208 40 H 5.117406 7.194195 2.523083 5.650477 6.195329 41 H 4.219164 4.538857 4.937982 10.732935 4.603419 42 H 7.173531 6.291075 8.289605 14.944962 7.188417 43 H 6.753633 6.154170 7.454869 14.720719 7.032642 44 H 3.256412 3.964565 4.097183 10.995534 4.117108 45 H 2.506692 4.183898 2.765158 9.239673 3.738895 46 H 5.634495 6.952890 2.992045 9.638414 6.658674 47 H 6.632910 7.925450 3.468256 10.536369 7.740586 48 H 6.093629 6.953549 4.180960 11.328240 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208046 4.788177 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364872 8.981363 8.941573 8.924030 9.262664 20 C 7.375878 5.370806 5.290338 4.935094 5.478706 21 C 8.362447 6.411667 6.534250 6.147629 6.770245 22 C 9.241425 7.494033 7.602550 7.346149 7.885108 23 C 9.245766 7.690049 7.640434 7.546368 7.933459 24 C 8.361178 6.846813 6.609640 6.600962 6.870132 25 C 7.385035 5.646672 5.353200 5.238648 5.560268 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085877 4.353233 5.125937 5.099413 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632717 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746469 5.879526 4.951718 5.673792 37 H 8.603117 6.560165 6.823098 6.313135 7.049170 38 H 10.077549 8.354329 8.563911 8.277697 8.864932 39 H 8.611908 7.306345 6.952722 7.077461 7.211551 40 H 6.837030 5.160009 4.636962 4.613526 4.786587 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133885 5.437070 6.177025 6.063775 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772739 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883454 8.762109 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741479 7.896108 7.011023 8.851194 7.099614 33 H 5.736688 7.635838 7.223042 11.285565 8.081095 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392241 5.150886 5.019919 9.901031 6.141739 45 H 2.548462 3.918940 3.537073 8.146973 4.487901 46 H 2.767501 4.802516 4.192119 8.574516 5.087113 47 H 2.691467 4.483716 4.393810 9.427053 5.577738 48 H 3.436175 5.707922 5.404757 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047084 7.940001 6.727510 27 C 8.712147 9.622833 9.383106 8.163022 7.075891 28 C 10.095524 11.006740 10.743114 9.501268 8.438006 29 C 10.854729 11.865663 11.728578 10.541324 9.396700 30 C 10.334793 11.445409 11.470926 10.378077 9.144936 31 C 8.979943 10.114067 10.200405 9.159589 7.895195 32 H 7.863269 8.312574 8.054178 7.301136 6.793865 33 H 9.097792 10.059910 10.117581 9.212757 8.157659 34 H 5.122231 6.015255 5.862931 4.746651 3.557330 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061622 8.690716 7.419076 6.433228 42 H 11.932221 12.932249 12.766461 11.558677 10.435730 43 H 11.063350 12.226197 12.334887 11.287932 10.022120 44 H 7.104900 8.264782 8.581046 7.804162 6.566975 45 H 5.426133 6.531033 6.836354 6.118685 4.925843 46 H 6.444848 7.430744 7.308452 6.149019 4.919346 47 H 6.777246 7.931298 8.083840 7.115971 5.805075 48 H 7.833632 8.935936 8.936108 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657081 6.495045 7.264912 7.268798 33 H 3.144004 3.636079 4.050617 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041121 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213569 37 H 8.343083 9.152521 10.522666 11.167961 10.523650 38 H 10.065107 10.645772 12.031841 12.861319 12.395013 39 H 8.165884 8.204645 9.489150 10.621789 10.600086 40 H 5.909477 6.141800 7.481227 8.488870 8.328956 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655209 4.737292 5.442468 5.225148 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969708 4.928097 0.000000 35 H 2.830111 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695367 8.562200 5.242910 5.204745 37 H 9.145784 8.313506 9.276262 5.649029 6.816193 38 H 11.047805 9.062155 10.901318 7.037898 8.943669 39 H 9.458344 7.363694 9.485204 5.033749 8.086504 40 H 7.138376 6.441015 7.567646 2.774489 5.629788 41 H 3.369232 5.303934 4.179185 3.168276 4.521699 42 H 3.390745 8.052878 4.836593 6.932970 6.062348 43 H 2.135914 8.060525 4.146366 6.558652 4.573264 44 H 2.800123 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586088 3.797627 2.551770 3.016623 46 H 4.248955 7.402228 6.237031 2.666748 3.062500 47 H 4.430938 8.585880 6.843247 3.901285 2.516595 48 H 3.068137 7.892710 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315592 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816833 10.106201 7.359029 5.454687 42 H 11.094025 12.251207 13.933172 11.597921 9.507671 43 H 9.722771 11.168831 13.144498 11.562316 9.247868 44 H 6.042570 7.113357 9.072072 8.320288 6.123830 45 H 4.824903 5.522096 7.348618 6.693084 4.614357 46 H 5.813771 6.882159 8.457145 6.374368 4.037614 47 H 5.374002 6.966381 8.862346 7.533015 5.145527 48 H 6.704005 8.113989 9.926097 8.087153 5.701075 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920124 4.819583 48 H 3.556893 5.136203 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714849175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000008 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000134 -0.000000791 -0.000000614 2 9 0.000000053 -0.000000008 -0.000000047 3 9 0.000000781 0.000001219 0.000000474 4 8 0.000000243 0.000000330 -0.000000017 5 7 -0.000000447 0.000000189 0.000000582 6 7 -0.000000539 0.000000278 0.000000655 7 7 -0.000000531 0.000000582 0.000001033 8 7 -0.000000004 -0.000000291 -0.000000315 9 7 -0.000000370 -0.000000374 -0.000000121 10 6 -0.000000608 0.000000428 0.000000981 11 6 -0.000000472 0.000000332 0.000000781 12 6 -0.000000248 -0.000000011 0.000000202 13 6 0.000000072 0.000000138 0.000000030 14 6 0.000000235 -0.000000169 -0.000000361 15 6 0.000000586 0.000000014 -0.000000487 16 6 0.000000088 -0.000000391 -0.000000350 17 6 -0.000000180 -0.000000854 -0.000000659 18 6 -0.000000103 -0.000000587 -0.000000400 19 6 -0.000000103 -0.000000557 0.000000030 20 6 -0.000000179 -0.000000524 -0.000000407 21 6 -0.000000400 -0.000000810 -0.000000467 22 6 -0.000000578 -0.000000706 -0.000000315 23 6 -0.000000303 -0.000000433 -0.000000262 24 6 -0.000000014 -0.000000188 -0.000000276 25 6 -0.000000079 -0.000000175 -0.000000240 26 6 0.000000276 0.000000358 0.000000132 27 6 0.000000452 0.000000692 0.000000279 28 6 0.000000591 0.000000931 0.000000334 29 6 0.000000594 0.000000818 0.000000304 30 6 0.000000358 0.000000529 0.000000196 31 6 0.000000204 0.000000324 0.000000072 32 1 -0.000000707 0.000000546 0.000001132 33 1 -0.000000408 0.000000411 0.000000710 34 1 0.000000078 0.000000080 0.000000141 35 1 0.000000144 -0.000000225 -0.000000357 36 1 -0.000000356 -0.000001079 -0.000000757 37 1 -0.000000542 -0.000001060 -0.000000486 38 1 -0.000000607 -0.000000989 -0.000000354 39 1 0.000000146 0.000000028 -0.000000064 40 1 0.000000205 -0.000000041 -0.000000178 41 1 0.000000482 0.000000758 0.000000307 42 1 0.000000684 0.000001020 0.000000373 43 1 0.000000341 0.000000448 0.000000126 44 1 -0.000000364 -0.000000124 0.000000188 45 1 -0.000000394 -0.000000211 0.000000136 46 1 0.000000675 0.000000149 -0.000000451 47 1 0.000000668 -0.000000184 -0.000000755 48 1 0.000000714 0.000000181 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000484 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 0.000000037 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 52 DE= 2.36D-11 DEPred=-3.34D-12 R=-7.08D+00 Trust test=-7.08D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00191 0.00243 0.00304 0.00356 0.00716 Eigenvalues --- 0.00821 0.00963 0.01374 0.01566 0.01632 Eigenvalues --- 0.01794 0.01874 0.02020 0.02058 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02174 0.02183 Eigenvalues --- 0.02193 0.02203 0.02208 0.02225 0.02231 Eigenvalues --- 0.02237 0.02251 0.02260 0.02269 0.02382 Eigenvalues --- 0.02432 0.02478 0.02916 0.03144 0.04447 Eigenvalues --- 0.04696 0.04851 0.05178 0.05384 0.05555 Eigenvalues --- 0.05611 0.05951 0.06513 0.06737 0.07242 Eigenvalues --- 0.07347 0.08314 0.08827 0.09661 0.12668 Eigenvalues --- 0.14928 0.15445 0.15822 0.15911 0.15935 Eigenvalues --- 0.15995 0.15998 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16102 0.16141 0.16776 0.18738 Eigenvalues --- 0.19089 0.19703 0.20895 0.21904 0.21983 Eigenvalues --- 0.22201 0.22805 0.22954 0.23439 0.23689 Eigenvalues --- 0.24004 0.24377 0.24770 0.24893 0.24926 Eigenvalues --- 0.25086 0.25111 0.25227 0.25842 0.26640 Eigenvalues --- 0.27852 0.29129 0.29911 0.30314 0.31387 Eigenvalues --- 0.32605 0.33336 0.33826 0.34454 0.34526 Eigenvalues --- 0.34606 0.34698 0.34809 0.35052 0.35330 Eigenvalues --- 0.35415 0.35454 0.35468 0.35493 0.35503 Eigenvalues --- 0.35689 0.35920 0.35981 0.36253 0.36301 Eigenvalues --- 0.38607 0.39651 0.41214 0.41838 0.42347 Eigenvalues --- 0.43150 0.44353 0.45379 0.45632 0.46542 Eigenvalues --- 0.46778 0.46912 0.47314 0.47462 0.47823 Eigenvalues --- 0.48020 0.48192 0.49670 0.50604 0.52297 Eigenvalues --- 0.53169 0.53692 0.54538 0.55996 0.59225 Eigenvalues --- 0.63030 0.66805 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.33166599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91065919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65017 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 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0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 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0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.832770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962514 7.976546 6.690074 2 9 0 -2.017273 10.804819 2.789893 3 9 0 2.370995 9.380251 -0.060170 4 8 0 1.086106 8.435267 4.457239 5 7 0 1.114057 11.201005 5.099609 6 7 0 2.097957 10.929535 5.983445 7 7 0 2.721465 12.601874 4.591102 8 7 0 -0.484290 7.381170 6.490655 9 7 0 3.759703 4.203481 11.983770 10 6 0 3.035342 11.794253 5.636921 11 6 0 1.504582 12.195371 4.278935 12 6 0 -0.112836 10.439037 5.104448 13 6 0 -0.055273 9.197292 4.171209 14 6 0 -1.348779 8.336842 4.372338 15 6 0 -1.355707 7.109384 3.451681 16 6 0 -1.468513 7.891459 5.803973 17 6 0 -2.181140 7.280755 8.049664 18 6 0 -0.860612 7.035202 7.770818 19 6 0 2.978841 4.687736 11.271184 20 6 0 0.126608 6.441841 8.683645 21 6 0 -0.106661 6.376985 10.065278 22 6 0 0.822390 5.801190 10.916230 23 6 0 2.016677 5.281589 10.396193 24 6 0 2.265199 5.349668 9.018689 25 6 0 1.326832 5.924832 8.175846 26 6 0 0.059171 9.650887 2.719799 27 6 0 1.176776 9.302209 1.959858 28 6 0 1.284499 9.731886 0.645647 29 6 0 0.311462 10.509832 0.036795 30 6 0 -0.808052 10.865459 0.782488 31 6 0 -0.913196 10.435056 2.095243 32 1 0 3.978315 11.847441 6.164144 33 1 0 0.877864 12.587106 3.489871 34 1 0 0.930475 8.013149 5.323458 35 1 0 -2.212020 8.965324 4.135460 36 1 0 -2.731235 7.072841 8.956071 37 1 0 -1.014854 6.796770 10.485650 38 1 0 0.635231 5.758165 11.983816 39 1 0 3.189902 4.949390 8.616845 40 1 0 1.514990 5.971832 7.109133 41 1 0 1.957067 8.698075 2.405418 42 1 0 0.430817 10.827297 -0.992948 43 1 0 -1.601443 11.471658 0.359183 44 1 0 -0.937887 11.093227 4.816801 45 1 0 -0.267774 10.114804 6.135101 46 1 0 -0.468159 6.498726 3.631727 47 1 0 -2.244003 6.499185 3.635065 48 1 0 -1.360462 7.415311 2.402663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909584 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646214 4.245678 4.790712 0.000000 5 N 5.435544 3.911135 5.614122 2.839495 0.000000 6 N 5.901511 5.210513 6.245007 3.094273 1.350156 7 N 7.622792 5.378606 5.668864 4.478050 2.191980 8 N 2.556527 5.269444 7.420397 2.777057 4.368164 9 N 9.351333 12.707419 13.182714 9.039071 10.166438 10 C 7.187370 5.883321 6.222991 4.058813 2.081342 11 C 6.600532 4.068703 5.244369 3.787519 1.347138 12 C 4.086409 3.019577 5.827840 2.423104 1.444259 13 C 4.035709 2.888186 4.881068 1.401871 2.498824 14 C 2.847078 3.006979 5.879842 2.438352 3.846806 15 C 3.717659 3.812069 5.601628 2.954921 5.055369 16 C 1.739096 4.227704 7.165646 2.938621 4.256628 17 C 1.715562 6.333330 9.534109 4.991324 5.910119 18 C 2.544037 6.352754 8.790160 4.090195 5.328094 19 C 8.191613 11.589312 12.279608 8.003517 9.164520 20 C 3.984007 7.639903 9.493462 4.770419 6.039040 21 C 4.701754 8.728537 10.848183 6.091742 7.029877 22 C 6.076023 9.956773 11.648571 6.980435 7.942049 23 C 6.766864 10.229106 11.236552 6.788433 7.994248 24 C 6.296977 9.321810 9.933905 5.631874 7.135997 25 C 4.981520 8.000363 8.992339 4.493136 6.111179 26 C 5.262802 2.376571 3.625742 2.356062 3.029710 27 C 6.423865 3.626120 2.347927 2.645132 3.669796 28 C 7.592986 4.080524 1.342497 4.030982 4.693096 29 C 7.835980 3.617952 2.350964 4.944110 5.172424 30 C 6.920050 2.344263 3.608636 4.795567 4.737576 31 C 5.599683 1.355821 4.067471 3.684480 3.704409 32 H 7.964643 6.958427 6.885680 4.787623 3.123314 33 H 6.800520 3.471072 5.011602 4.268131 2.137364 34 H 4.126056 4.785560 5.738250 0.976084 3.200974 35 H 2.840243 2.287404 6.227318 3.355911 4.121970 36 H 2.450493 7.242869 10.613647 6.055393 6.833762 37 H 4.426245 8.734642 11.373331 6.590936 7.275917 38 H 6.774118 10.818166 12.696062 8.001220 8.788975 39 H 7.122383 9.764942 9.777205 5.820620 7.467447 40 H 4.923670 7.381766 7.984295 3.644859 5.616332 41 H 6.563624 4.514596 2.591491 2.244462 3.772796 42 H 8.869629 4.505945 2.593898 5.987968 6.142128 43 H 7.358567 2.554592 4.508891 5.765124 5.469811 44 H 4.161967 2.314435 6.137413 3.360147 2.074143 45 H 3.484504 3.837615 6.773777 2.732958 2.039983 46 H 4.214172 4.653050 5.476686 2.616754 5.173926 47 H 3.468708 4.393655 6.576740 3.938783 5.960585 48 H 4.611231 3.474207 4.883678 3.353698 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417710 6.414119 0.000000 9 N 9.165430 11.236658 7.634363 0.000000 10 C 1.321554 1.358127 5.708938 9.921039 0.000000 11 C 2.204493 1.320416 5.658962 11.327858 2.085245 12 C 2.429162 3.602034 3.377884 10.060009 3.468596 13 C 3.304734 4.413362 2.976942 10.026380 4.294696 14 C 4.604098 5.899597 2.479500 10.055604 5.724804 15 C 5.738569 6.934627 3.173105 10.363794 6.782667 16 C 4.688478 6.419889 1.304078 8.895241 5.961913 17 C 5.991121 8.019445 2.306489 7.761471 7.307850 18 C 5.207078 7.343685 1.378451 6.864031 6.510033 19 C 8.227770 10.359697 6.488553 1.162767 9.069217 20 C 5.596132 7.837614 2.462669 5.394484 6.811136 21 C 6.499800 8.758660 3.732146 4.832547 7.670027 22 C 7.229063 9.479611 4.877444 3.510003 8.287645 23 C 7.167862 9.369225 5.090806 2.592462 8.130383 24 C 6.354179 8.509183 4.251782 3.512690 7.318617 25 C 5.517999 7.705731 2.870707 4.835514 6.619309 26 C 4.054994 4.392938 4.434673 11.366149 4.686279 27 C 4.436893 4.494141 5.194002 11.538950 4.815117 28 C 5.530658 5.086091 6.543593 12.854685 5.677291 29 C 6.223372 5.561157 7.216236 13.942405 6.358512 30 C 5.958099 5.475232 6.695391 13.809962 6.260978 31 C 4.942638 4.912756 5.369341 12.587751 5.475569 32 H 2.100226 2.150186 6.322107 9.609681 1.081661 33 H 3.233277 2.147509 6.161327 12.277479 3.145338 34 H 3.209970 4.979999 1.939924 8.177889 4.338833 35 H 5.084198 6.145842 3.322881 10.951374 6.147522 36 H 6.857966 8.908148 3.349941 7.715728 8.158548 37 H 6.858512 9.077720 4.072223 5.636125 8.055376 38 H 8.055252 10.287903 5.836291 3.489895 9.081738 39 H 6.624898 8.659477 4.892232 3.495316 7.466993 40 H 5.117211 7.193992 2.523068 5.650477 6.195116 41 H 4.219188 4.538851 4.937978 10.732926 4.603434 42 H 7.173554 6.291090 8.289604 14.944954 7.188444 43 H 6.753649 6.154190 7.454869 14.720710 7.032664 44 H 3.256409 3.964570 4.097182 10.995517 4.117108 45 H 2.506684 4.183898 2.765149 9.239655 3.738891 46 H 5.634501 6.952879 2.992063 9.638443 6.658673 47 H 6.632911 7.925446 3.468268 10.536395 7.740585 48 H 6.093639 6.953548 4.180971 11.328263 6.997046 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381306 1.554406 0.000000 14 C 4.799859 2.546128 1.566520 0.000000 15 C 5.893460 3.919560 2.562852 1.534376 0.000000 16 C 5.448733 2.969402 2.523561 1.504088 2.481460 17 C 7.208079 4.788207 4.820253 3.915466 4.674629 18 C 6.664438 4.388028 4.275557 3.671817 4.348053 19 C 10.364824 8.981345 8.941565 8.924032 9.262684 20 C 7.375866 5.370806 5.290337 4.935095 5.478715 21 C 8.362504 6.411718 6.534280 6.147639 6.770243 22 C 9.241462 7.494070 7.602572 7.346157 7.885110 23 C 9.245727 7.690036 7.640427 7.546370 7.933477 24 C 8.361068 6.846752 6.609604 6.600957 6.870163 25 C 7.384929 5.646608 5.353161 5.238642 5.560298 26 C 3.315798 2.517402 1.524939 2.537700 2.999461 27 C 3.722361 3.583842 2.533580 3.623592 3.667081 28 C 4.395223 4.725835 3.809248 4.771638 4.660690 29 C 4.718086 5.085877 4.353233 5.125936 5.099407 30 C 4.397963 4.398238 3.851349 4.424173 4.640325 31 C 3.703090 3.113825 2.564708 3.126883 3.618817 32 H 3.129604 4.454669 5.221581 6.626674 7.632721 33 H 1.081136 2.864009 3.581314 4.878672 5.915720 34 H 4.348748 2.649791 1.923946 2.490864 3.089816 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127611 5.746503 5.879538 4.951716 5.673775 37 H 8.603241 6.560265 6.823156 6.313154 7.049158 38 H 10.077628 8.354392 8.563948 8.277709 8.864928 39 H 8.611737 7.306246 6.952662 7.077450 7.211592 40 H 6.836854 5.159893 4.636886 4.613512 4.786635 41 H 3.993231 3.821022 2.723371 3.863662 3.820088 42 H 5.551338 6.133885 5.437070 6.177024 6.063768 43 H 5.053277 5.079350 4.700524 5.098659 5.352884 44 H 2.733071 1.091520 2.188690 2.822063 4.231918 45 H 3.303840 1.091503 2.178039 2.727097 4.173355 46 H 6.063197 4.221518 2.782764 2.168563 1.092273 47 H 6.849307 4.714170 3.515362 2.173012 1.093181 48 H 5.880294 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612666 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231723 0.000000 21 C 4.723028 3.030340 2.503245 3.718615 1.402687 22 C 5.979350 4.407665 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271598 1.429696 2.802029 24 C 5.543979 4.943485 3.764160 2.453808 2.424597 25 C 4.160211 3.763020 2.486339 3.720303 1.402033 26 C 3.865428 6.248518 5.761996 10.309391 6.772738 27 C 4.874934 7.242073 6.561823 10.547113 7.381997 28 C 6.129810 8.534528 7.914649 11.883446 8.762107 29 C 6.579098 8.991445 8.559318 12.931482 9.557758 30 C 5.873346 8.218718 7.969340 12.748238 9.103311 31 C 4.531329 6.856561 6.616187 11.505544 7.773931 32 H 6.741472 7.896119 7.011010 8.851112 7.099581 33 H 5.736694 7.635875 7.223050 11.285522 8.081087 34 H 2.449662 4.201279 3.186525 7.115450 3.795533 35 H 2.118944 4.261423 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607075 2.939327 37 H 4.829311 2.743810 2.729643 4.584178 2.162436 38 H 6.867834 5.072256 4.649486 2.673232 3.408407 39 H 6.186182 5.882606 4.633901 2.675542 3.408173 40 H 3.780172 4.032277 2.685529 4.595044 2.151186 41 H 4.892382 7.140803 6.284264 9.784102 6.917898 42 H 7.643608 10.058287 9.635942 13.949752 10.628322 43 H 6.517763 8.777427 8.669677 13.640835 9.878354 44 H 3.392255 5.150925 5.019935 9.901017 6.141744 45 H 2.548467 3.918974 3.537085 8.146958 4.487902 46 H 2.767501 4.802504 4.192124 8.574543 5.087127 47 H 2.691463 4.483692 4.393807 9.427076 5.577745 48 H 3.436175 5.707910 5.404759 10.243041 6.527615 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043755 9.087582 9.047078 7.939966 6.727474 27 C 8.712174 9.622854 9.383100 8.162986 7.075854 28 C 10.095550 11.006761 10.743108 9.501234 8.437971 29 C 10.854755 11.865684 11.728572 10.541291 9.396668 30 C 10.334821 11.445430 11.470920 10.378046 9.144904 31 C 8.979972 10.114088 10.200399 9.159556 7.895162 32 H 7.863317 8.312601 8.054109 7.300976 6.793718 33 H 9.097850 10.059948 10.117547 9.212657 8.157564 34 H 5.122259 6.015276 5.862925 4.746615 3.557287 35 H 6.804026 8.074542 8.405270 7.547476 6.171936 36 H 2.933078 4.252948 5.274960 5.285603 4.288891 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157792 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265584 9.061642 8.690708 7.419038 6.433189 42 H 11.932247 12.932270 12.766455 11.558645 10.435699 43 H 11.063378 12.226218 12.334882 11.287902 10.022091 44 H 7.104954 8.264821 8.581037 7.804108 6.566921 45 H 5.426189 6.531073 6.836343 6.118623 4.925776 46 H 6.444849 7.430750 7.308477 6.149060 4.919387 47 H 6.777227 7.931288 8.083860 7.116018 5.805122 48 H 7.833633 8.935941 8.936127 7.822027 6.540086 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661100 5.657107 6.495078 7.264944 7.268824 33 H 3.143986 3.636047 4.050586 4.069350 3.624403 34 H 3.196935 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999205 5.054950 4.101714 36 H 7.302313 8.318030 9.605196 10.031172 9.213579 37 H 8.343138 9.152573 10.522718 11.168013 10.523704 38 H 10.065145 10.645809 12.031878 12.861356 12.395050 39 H 8.165826 8.204584 9.489090 10.621732 10.600031 40 H 5.909409 6.141729 7.481162 8.488810 8.328898 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918412 4.974905 4.042823 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323524 3.655198 4.737279 5.442456 5.225137 47 H 4.009433 4.729164 5.642456 5.963493 5.409575 48 H 2.667159 3.192810 3.930578 4.238954 3.851448 31 32 33 34 35 31 C 0.000000 32 H 6.517489 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969696 4.928072 0.000000 35 H 2.830113 7.123370 4.804318 3.491883 0.000000 36 H 7.853708 8.695386 8.562247 5.242917 5.204745 37 H 9.145840 8.313629 9.276384 5.649080 6.816212 38 H 11.047842 9.062234 10.901395 7.037932 8.943679 39 H 9.458289 7.363453 9.485046 5.033690 8.086489 40 H 7.138315 6.440789 7.567486 2.774395 5.629772 41 H 3.369231 5.303958 4.179149 3.168276 4.521698 42 H 3.390745 8.052913 4.836574 6.932970 6.062351 43 H 2.135915 8.060551 4.146371 6.558652 4.573268 44 H 2.800121 5.152981 2.699884 3.637906 2.572083 45 H 4.103607 4.586081 3.797632 2.551767 3.016615 46 H 4.248945 7.402231 6.237009 2.666760 3.062500 47 H 4.430935 8.585880 6.843240 3.901291 2.516597 48 H 3.068129 7.892722 5.739303 3.759899 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315554 0.000000 38 H 4.714733 2.458858 0.000000 39 H 6.299523 4.958348 4.303133 0.000000 40 H 4.759604 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816883 10.106237 7.358964 5.454610 42 H 11.094030 12.251258 13.933208 11.597865 9.507613 43 H 9.722783 11.168885 13.144535 11.562264 9.247814 44 H 6.042612 7.113460 9.072138 8.320199 6.123731 45 H 4.824941 5.522205 7.348686 6.692987 4.614239 46 H 5.813756 6.882148 8.457144 6.374422 4.037679 47 H 5.373973 6.966339 8.862321 7.533082 5.145608 48 H 6.703988 8.113982 9.926097 8.087190 5.701115 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974719 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496097 6.397837 6.060027 4.768070 4.402619 47 H 4.898586 6.877916 5.989138 4.920129 4.819582 48 H 3.556894 5.136196 4.548388 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716857413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000034 -0.000019 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 4.76D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000404 -0.000000754 -0.000000617 2 9 0.000000116 -0.000000070 -0.000000093 3 9 0.000000993 0.000001165 0.000000333 4 8 0.000000583 0.000000140 -0.000000183 5 7 -0.000000762 0.000000629 0.000000108 6 7 -0.000000186 0.000000211 0.000000923 7 7 -0.000000544 0.000000628 0.000001020 8 7 -0.000000346 -0.000000123 -0.000000578 9 7 -0.000000388 -0.000000377 -0.000000151 10 6 -0.000000577 0.000000368 0.000000938 11 6 -0.000000627 0.000000029 0.000001045 12 6 -0.000000171 -0.000000676 -0.000000009 13 6 -0.000000292 0.000001011 0.000000033 14 6 0.000000169 -0.000000235 -0.000000390 15 6 0.000000650 -0.000000076 -0.000000446 16 6 0.000000605 -0.000000446 -0.000000421 17 6 -0.000000229 -0.000000668 -0.000000874 18 6 -0.000000093 -0.000000800 -0.000000058 19 6 -0.000000231 -0.000000468 -0.000000091 20 6 -0.000000138 -0.000000543 -0.000000190 21 6 -0.000000426 -0.000000728 -0.000000739 22 6 -0.000000013 -0.000000916 -0.000000415 23 6 -0.000000509 -0.000000358 -0.000000108 24 6 -0.000000168 -0.000000202 -0.000000151 25 6 0.000000048 -0.000000317 -0.000000145 26 6 0.000000379 0.000000189 0.000000184 27 6 0.000000503 0.000000684 0.000000262 28 6 0.000000217 0.000001051 0.000000655 29 6 0.000000693 0.000000779 0.000000172 30 6 0.000000401 0.000000491 0.000000164 31 6 0.000000092 0.000000513 0.000000194 32 1 -0.000000693 0.000000567 0.000001136 33 1 -0.000000404 0.000000453 0.000000744 34 1 0.000000042 -0.000000003 0.000000383 35 1 0.000000094 -0.000000239 -0.000000353 36 1 -0.000000200 -0.000001146 -0.000000704 37 1 -0.000000540 -0.000000953 -0.000000495 38 1 -0.000000564 -0.000000941 -0.000000393 39 1 0.000000069 -0.000000008 -0.000000001 40 1 0.000000104 -0.000000046 -0.000000217 41 1 0.000000519 0.000000787 0.000000276 42 1 0.000000679 0.000001006 0.000000406 43 1 0.000000315 0.000000443 0.000000166 44 1 -0.000000325 -0.000000084 0.000000078 45 1 -0.000000439 -0.000000116 0.000000265 46 1 0.000000643 0.000000161 -0.000000492 47 1 0.000000626 -0.000000195 -0.000000756 48 1 0.000000732 0.000000184 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000515 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 0.000000104 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 53 DE= 5.50D-11 DEPred=-2.83D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00269 0.00314 0.00367 0.00692 Eigenvalues --- 0.00803 0.00962 0.01400 0.01525 0.01621 Eigenvalues --- 0.01794 0.01874 0.02017 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02186 Eigenvalues --- 0.02192 0.02203 0.02209 0.02226 0.02231 Eigenvalues --- 0.02241 0.02251 0.02262 0.02267 0.02382 Eigenvalues --- 0.02431 0.02479 0.02915 0.03141 0.04428 Eigenvalues --- 0.04682 0.04877 0.05170 0.05366 0.05557 Eigenvalues --- 0.05603 0.05936 0.06502 0.06703 0.07204 Eigenvalues --- 0.07275 0.08315 0.08835 0.09645 0.12635 Eigenvalues --- 0.14934 0.15396 0.15813 0.15904 0.15926 Eigenvalues --- 0.15992 0.15998 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16099 0.16141 0.16783 0.18725 Eigenvalues --- 0.19121 0.19409 0.20978 0.21894 0.21923 Eigenvalues --- 0.22178 0.22844 0.22990 0.23422 0.23687 Eigenvalues --- 0.23947 0.24016 0.24725 0.24883 0.24929 Eigenvalues --- 0.25069 0.25101 0.25228 0.25837 0.26576 Eigenvalues --- 0.27799 0.29157 0.29852 0.30238 0.31257 Eigenvalues --- 0.32458 0.33315 0.33951 0.34450 0.34526 Eigenvalues --- 0.34599 0.34693 0.34813 0.34984 0.35330 Eigenvalues --- 0.35415 0.35456 0.35466 0.35492 0.35499 Eigenvalues --- 0.35685 0.35920 0.35980 0.36270 0.36336 Eigenvalues --- 0.38605 0.39617 0.41192 0.41874 0.42337 Eigenvalues --- 0.43045 0.44338 0.45207 0.45385 0.46514 Eigenvalues --- 0.46692 0.46910 0.47324 0.47467 0.47737 Eigenvalues --- 0.48011 0.48179 0.49516 0.50573 0.52270 Eigenvalues --- 0.52395 0.53643 0.54433 0.55993 0.59151 Eigenvalues --- 0.62884 0.66673 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.66738238D-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: 0.36906 0.63094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 -0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 -0.00000 0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 0.00000 2.13990 A41 2.16155 0.00000 -0.00000 0.00000 -0.00000 2.16155 A42 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A43 2.10713 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24744 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 -0.00000 0.00000 -0.00000 2.20512 A48 2.11618 0.00000 -0.00000 0.00000 -0.00000 2.11618 A49 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 0.00000 2.07381 A51 2.10921 0.00000 -0.00000 0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 0.00000 2.07614 A54 2.09137 0.00000 -0.00000 0.00000 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3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.138348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017276 10.804805 2.789889 3 9 0 2.371013 9.380274 -0.060159 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114039 11.201015 5.099611 6 7 0 2.097951 10.929546 5.983434 7 7 0 2.721428 12.601906 4.591103 8 7 0 -0.484288 7.381158 6.490651 9 7 0 3.759689 4.203448 11.983766 10 6 0 3.035323 11.794277 5.636911 11 6 0 1.504546 12.195394 4.278944 12 6 0 -0.112844 10.439032 5.104449 13 6 0 -0.055271 9.197290 4.171210 14 6 0 -1.348772 8.336831 4.372333 15 6 0 -1.355686 7.109371 3.451679 16 6 0 -1.468507 7.891452 5.803969 17 6 0 -2.181131 7.280774 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978830 4.687710 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106631 6.377040 10.065284 22 6 0 0.822416 5.801238 10.916236 23 6 0 2.016671 5.281572 10.396191 24 6 0 2.265166 5.349593 9.018680 25 6 0 1.326803 5.924765 8.175837 26 6 0 0.059176 9.650888 2.719801 27 6 0 1.176787 9.302220 1.959864 28 6 0 1.284512 9.731900 0.645654 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865457 0.782489 31 6 0 -0.913194 10.435051 2.095242 32 1 0 3.978301 11.847470 6.164125 33 1 0 0.877816 12.587132 3.489890 34 1 0 0.930480 8.013149 5.323460 35 1 0 -2.212016 8.965307 4.135450 36 1 0 -2.731222 7.072868 8.956079 37 1 0 -1.014798 6.796878 10.485660 38 1 0 0.635279 5.758258 11.983828 39 1 0 3.189844 4.949264 8.616830 40 1 0 1.514939 5.971722 7.109118 41 1 0 1.957082 8.698091 2.405426 42 1 0 0.430828 10.827306 -0.992944 43 1 0 -1.601442 11.471650 0.359181 44 1 0 -0.937902 11.093215 4.816802 45 1 0 -0.267780 10.114799 6.135103 46 1 0 -0.468136 6.498719 3.631732 47 1 0 -2.243981 6.499167 3.635059 48 1 0 -1.360437 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435521 3.911130 5.614117 2.839500 0.000000 6 N 5.901497 5.210508 6.244984 3.094267 1.350156 7 N 7.622768 5.378594 5.668858 4.478061 2.191980 8 N 2.556527 5.269445 7.420399 2.777060 4.368174 9 N 9.351332 12.707424 13.182719 9.039076 10.166464 10 C 7.187353 5.883311 6.222967 4.058813 2.081342 11 C 6.600503 4.068692 5.244377 3.787533 1.347137 12 C 4.086385 3.019577 5.827838 2.423105 1.444259 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717674 3.812073 5.601634 2.954919 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333319 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790161 4.090194 5.328091 19 C 8.191613 11.589317 12.279612 8.003522 9.164544 20 C 3.984008 7.639901 9.493464 4.770419 6.039046 21 C 4.701755 8.728519 10.848168 6.091723 7.029842 22 C 6.076025 9.956759 11.648558 6.980421 7.942025 23 C 6.766863 10.229109 11.236556 6.788437 7.994267 24 C 6.296975 9.321828 9.933927 5.631899 7.136058 25 C 4.981517 8.000381 8.992361 4.493164 6.111240 26 C 5.262795 2.376571 3.625742 2.356062 3.029706 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172417 30 C 6.920043 2.344263 3.608636 4.795567 4.737569 31 C 5.599674 1.355821 4.067471 3.684480 3.704403 32 H 7.964630 6.958417 6.885647 4.787620 3.123314 33 H 6.800486 3.471060 5.011629 4.268151 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242857 10.613647 6.055388 6.833739 37 H 4.426248 8.734606 11.373301 6.590902 7.275844 38 H 6.774121 10.818142 12.696039 8.001196 8.788928 39 H 7.122380 9.764973 9.777243 5.820662 7.467542 40 H 4.923665 7.381800 7.984336 3.644916 5.616435 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142121 43 H 7.358558 2.554592 4.508891 5.765124 5.469804 44 H 4.161935 2.314435 6.137413 3.360147 2.074141 45 H 3.484479 3.837617 6.773775 2.732958 2.039984 46 H 4.214186 4.653054 5.476695 2.616751 5.173928 47 H 3.468732 4.393657 6.576746 3.938782 5.960585 48 H 4.611244 3.474213 4.883682 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165464 11.236705 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921087 0.000000 11 C 2.204493 1.320416 5.658972 11.327892 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468597 13 C 3.304728 4.413363 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055603 5.724804 15 C 5.738565 6.934630 3.173098 10.363781 6.782665 16 C 4.688480 6.419889 1.304078 8.895241 5.961915 17 C 5.991110 8.019427 2.306489 7.761469 7.307839 18 C 5.207082 7.343686 1.378452 6.864030 6.510039 19 C 8.227802 10.359739 6.488553 1.162767 9.069261 20 C 5.596145 7.837628 2.462670 5.394484 6.811153 21 C 6.499768 8.758626 3.732142 4.832547 7.669995 22 C 7.229043 9.479591 4.877441 3.510004 8.287627 23 C 7.167889 9.369260 5.090806 2.592462 8.130420 24 C 6.354254 8.509269 4.251786 3.512689 7.318706 25 C 5.518073 7.705810 2.870712 4.835513 6.619393 26 C 4.054981 4.392934 4.434674 11.366154 4.686267 27 C 4.436875 4.494138 5.194004 11.538955 4.815099 28 C 5.530637 5.086083 6.543594 12.854690 5.677269 29 C 6.223354 5.561144 7.216237 13.942410 6.358490 30 C 5.958085 5.475217 6.695392 13.809967 6.260960 31 C 4.942626 4.912745 5.369342 12.587757 5.475554 32 H 2.100226 2.150186 6.322124 9.609739 1.081661 33 H 3.233278 2.147509 6.161335 12.277511 3.145338 34 H 3.209972 4.980013 1.939927 8.177893 4.338841 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857951 8.908124 3.349940 7.715723 8.158531 37 H 6.858439 9.077640 4.072214 5.636127 8.055300 38 H 8.055206 10.287853 5.836286 3.489896 9.081690 39 H 6.625011 8.659608 4.892238 3.495314 7.467128 40 H 5.117331 7.194120 2.523077 5.650477 6.195249 41 H 4.219168 4.538853 4.937981 10.732931 4.603419 42 H 7.173535 6.291076 8.289605 14.944959 7.188421 43 H 6.753637 6.154173 7.454869 14.720715 7.032646 44 H 3.256412 3.964566 4.097182 10.995527 4.117109 45 H 2.506691 4.183898 2.765154 9.239666 3.738895 46 H 5.634495 6.952885 2.992052 9.638425 6.658672 47 H 6.632910 7.925448 3.468260 10.536379 7.740584 48 H 6.093631 6.953548 4.180964 11.328249 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208056 4.788186 4.820245 3.915466 4.674638 18 C 6.664434 4.388020 4.275554 3.671817 4.348053 19 C 10.364855 8.981355 8.941570 8.924031 9.262672 20 C 7.375873 5.370805 5.290337 4.935094 5.478710 21 C 8.362467 6.411685 6.534261 6.147632 6.770245 22 C 9.241438 7.494045 7.602558 7.346153 7.885109 23 C 9.245751 7.690043 7.640431 7.546369 7.933466 24 C 8.361138 6.846789 6.609627 6.600960 6.870144 25 C 7.384995 5.646647 5.353185 5.238646 5.560280 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878674 5.915730 34 H 4.348762 2.649792 1.923948 2.490864 3.089811 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127583 5.746479 5.879529 4.951717 5.673786 37 H 8.603162 6.560201 6.823120 6.313142 7.049166 38 H 10.077578 8.354351 8.563924 8.277702 8.864931 39 H 8.611845 7.306307 6.952700 7.077457 7.211566 40 H 6.836965 5.159965 4.636934 4.613521 4.786605 41 H 3.993243 3.821020 2.723372 3.863664 3.820093 42 H 5.551336 6.133884 5.437069 6.177025 6.063773 43 H 5.053267 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914649 11.883451 8.762108 29 C 6.579098 8.991441 8.559317 12.931486 9.557758 30 C 5.873344 8.218711 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741476 7.896113 7.011019 8.851166 7.099603 33 H 5.736689 7.635848 7.223044 11.285549 8.081091 34 H 2.449661 4.201275 3.186524 7.115454 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214828 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784107 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628323 43 H 6.517760 8.777419 8.669674 13.640839 9.878353 44 H 3.392245 5.150898 5.019924 9.901025 6.141740 45 H 2.548463 3.918950 3.537076 8.146967 4.487900 46 H 2.767501 4.802512 4.192122 8.574527 5.087119 47 H 2.691466 4.483708 4.393809 9.427062 5.577741 48 H 3.436175 5.707918 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087568 9.047081 7.939988 6.727496 27 C 8.712157 9.622841 9.383104 8.163008 7.075877 28 C 10.095533 11.006748 10.743112 9.501255 8.437993 29 C 10.854739 11.865671 11.728576 10.541311 9.396688 30 C 10.334803 11.445417 11.470924 10.378065 9.144924 31 C 8.979954 10.114075 10.200403 9.159576 7.895182 32 H 7.863289 8.312587 8.054154 7.301077 6.793810 33 H 9.097812 10.059923 10.117569 9.212721 8.157624 34 H 5.122241 6.015262 5.862929 4.746637 3.557313 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288880 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061629 8.690713 7.419062 6.433214 42 H 11.932231 12.932257 12.766458 11.558665 10.435719 43 H 11.063360 12.226204 12.334885 11.287920 10.022109 44 H 7.104919 8.264795 8.581042 7.804140 6.566954 45 H 5.426152 6.531046 6.836349 6.118661 4.925817 46 H 6.444849 7.430747 7.308462 6.149035 4.919362 47 H 6.777239 7.931295 8.083848 7.115988 5.805093 48 H 7.833632 8.935938 8.936116 7.822009 6.540069 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495049 7.264917 7.268803 33 H 3.144000 3.636072 4.050610 4.069365 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343103 9.152540 10.522685 11.167980 10.523670 38 H 10.065121 10.645786 12.031854 12.861332 12.395026 39 H 8.165862 8.204622 9.489128 10.621768 10.600065 40 H 5.909451 6.141773 7.481203 8.488848 8.328934 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323530 3.655206 4.737288 5.442464 5.225144 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969702 4.928090 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853700 8.695375 8.562213 5.242912 5.204745 37 H 9.145805 8.313555 9.276305 5.649048 6.816200 38 H 11.047818 9.062187 10.901345 7.037910 8.943673 39 H 9.458324 7.363604 9.485147 5.033727 8.086499 40 H 7.138353 6.440930 7.567588 2.774454 5.629782 41 H 3.369232 5.303935 4.179177 3.168277 4.521699 42 H 3.390745 8.052883 4.836588 6.932971 6.062350 43 H 2.135914 8.060530 4.146367 6.558652 4.573266 44 H 2.800121 5.152983 2.699873 3.637906 2.572081 45 H 4.103608 4.586087 3.797627 2.551768 3.016620 46 H 4.248952 7.402226 6.237025 2.666753 3.062500 47 H 4.430938 8.585878 6.843245 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816852 10.106214 7.359005 5.454659 42 H 11.094027 12.251226 13.933185 11.597901 9.507649 43 H 9.722775 11.168851 13.144511 11.562297 9.247848 44 H 6.042583 7.113394 9.072096 8.320254 6.123792 45 H 4.824914 5.522136 7.348642 6.693047 4.614312 46 H 5.813767 6.882156 8.457145 6.374389 4.037639 47 H 5.373993 6.966366 8.862337 7.533040 5.145557 48 H 6.703999 8.113987 9.926098 8.087167 5.701090 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397846 6.060034 4.768067 4.402618 47 H 4.898590 6.877921 5.989142 4.920125 4.819583 48 H 3.556895 5.136203 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716751099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000022 0.000012 -0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3136 2921. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000797 -0.000000622 2 9 0.000000021 0.000000006 -0.000000035 3 9 0.000000767 0.000001226 0.000000491 4 8 0.000000157 0.000000272 0.000000188 5 7 -0.000000436 0.000000068 0.000000673 6 7 -0.000000563 0.000000284 0.000000585 7 7 -0.000000446 0.000000523 0.000001168 8 7 0.000000059 -0.000000284 -0.000000397 9 7 -0.000000367 -0.000000371 -0.000000122 10 6 -0.000000632 0.000000530 0.000000887 11 6 -0.000000451 0.000000384 0.000000756 12 6 -0.000000245 0.000000045 0.000000248 13 6 0.000000115 0.000000051 0.000000026 14 6 0.000000199 -0.000000110 -0.000000297 15 6 0.000000592 0.000000030 -0.000000503 16 6 0.000000091 -0.000000402 -0.000000371 17 6 -0.000000325 -0.000000856 -0.000000570 18 6 -0.000000156 -0.000000522 -0.000000529 19 6 -0.000000258 -0.000000461 -0.000000112 20 6 -0.000000174 -0.000000561 -0.000000273 21 6 -0.000000415 -0.000000796 -0.000000363 22 6 -0.000000485 -0.000000757 -0.000000342 23 6 -0.000000246 -0.000000475 -0.000000198 24 6 0.000000017 -0.000000217 -0.000000155 25 6 0.000000013 -0.000000234 -0.000000302 26 6 0.000000240 0.000000399 0.000000126 27 6 0.000000451 0.000000691 0.000000263 28 6 0.000000638 0.000000901 0.000000333 29 6 0.000000544 0.000000852 0.000000312 30 6 0.000000377 0.000000520 0.000000167 31 6 0.000000266 0.000000278 0.000000074 32 1 -0.000000748 0.000000536 0.000001121 33 1 -0.000000437 0.000000430 0.000000657 34 1 0.000000135 0.000000154 -0.000000048 35 1 0.000000146 -0.000000258 -0.000000368 36 1 -0.000000320 -0.000001092 -0.000000757 37 1 -0.000000533 -0.000001030 -0.000000511 38 1 -0.000000610 -0.000000967 -0.000000376 39 1 0.000000118 0.000000021 -0.000000076 40 1 0.000000177 -0.000000034 -0.000000209 41 1 0.000000490 0.000000763 0.000000304 42 1 0.000000682 0.000001021 0.000000370 43 1 0.000000337 0.000000449 0.000000128 44 1 -0.000000367 -0.000000116 0.000000177 45 1 -0.000000403 -0.000000224 0.000000149 46 1 0.000000676 0.000000134 -0.000000449 47 1 0.000000678 -0.000000173 -0.000000752 48 1 0.000000718 0.000000169 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000025 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 54 DE= -6.05D-11 DEPred=-5.14D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00238 0.00304 0.00356 0.00712 Eigenvalues --- 0.00821 0.00961 0.01385 0.01558 0.01631 Eigenvalues --- 0.01794 0.01875 0.02020 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02184 Eigenvalues --- 0.02194 0.02203 0.02208 0.02226 0.02232 Eigenvalues --- 0.02239 0.02251 0.02260 0.02269 0.02382 Eigenvalues --- 0.02432 0.02478 0.02915 0.03146 0.04461 Eigenvalues --- 0.04702 0.04864 0.05167 0.05383 0.05553 Eigenvalues --- 0.05610 0.05947 0.06513 0.06723 0.07251 Eigenvalues --- 0.07337 0.08315 0.08824 0.09668 0.12651 Eigenvalues --- 0.14916 0.15431 0.15849 0.15919 0.15939 Eigenvalues --- 0.15993 0.15998 0.16002 0.16005 0.16010 Eigenvalues --- 0.16013 0.16102 0.16145 0.16781 0.18745 Eigenvalues --- 0.19077 0.19761 0.20942 0.21838 0.22041 Eigenvalues --- 0.22214 0.22757 0.22958 0.23441 0.23690 Eigenvalues --- 0.23999 0.24371 0.24761 0.24897 0.24921 Eigenvalues --- 0.25079 0.25110 0.25238 0.25842 0.26658 Eigenvalues --- 0.27866 0.29134 0.29916 0.30327 0.31363 Eigenvalues --- 0.32615 0.33313 0.33822 0.34449 0.34526 Eigenvalues --- 0.34606 0.34704 0.34810 0.35029 0.35330 Eigenvalues --- 0.35415 0.35458 0.35468 0.35493 0.35503 Eigenvalues --- 0.35685 0.35952 0.35982 0.36252 0.36332 Eigenvalues --- 0.38613 0.39626 0.41235 0.41856 0.42370 Eigenvalues --- 0.43157 0.44346 0.45383 0.45723 0.46532 Eigenvalues --- 0.46757 0.46912 0.47274 0.47511 0.47729 Eigenvalues --- 0.48021 0.48175 0.49657 0.50573 0.52312 Eigenvalues --- 0.53051 0.53583 0.54426 0.55973 0.59208 Eigenvalues --- 0.63129 0.66870 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.35716540D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83878 0.16122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 -0.00000 0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 -0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 0.00000 1.78438 A8 1.96188 -0.00000 -0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92877 -0.00000 -0.00000 0.00000 -0.00000 1.92877 A13 2.14603 0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 0.00000 1.90184 A17 1.85508 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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.103409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017276 10.804807 2.789889 3 9 0 2.371010 9.380271 -0.060161 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114042 11.201012 5.099612 6 7 0 2.097951 10.929542 5.983438 7 7 0 2.721437 12.601898 4.591106 8 7 0 -0.484289 7.381160 6.490651 9 7 0 3.759694 4.203458 11.983766 10 6 0 3.035326 11.794270 5.636915 11 6 0 1.504554 12.195388 4.278944 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355690 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280769 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978833 4.687717 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106636 6.377032 10.065283 22 6 0 0.822413 5.801232 10.916235 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265172 5.349606 9.018681 25 6 0 1.326808 5.924776 8.175838 26 6 0 0.059175 9.650888 2.719801 27 6 0 1.176785 9.302218 1.959863 28 6 0 1.284509 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865458 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978303 11.847461 6.164132 33 1 0 0.877827 12.587127 3.489888 34 1 0 0.930479 8.013149 5.323459 35 1 0 -2.212017 8.965310 4.135451 36 1 0 -2.731225 7.072861 8.956077 37 1 0 -1.014806 6.796862 10.485658 38 1 0 0.635273 5.758245 11.983825 39 1 0 3.189854 4.949286 8.616832 40 1 0 1.514947 5.971740 7.109120 41 1 0 1.957079 8.698089 2.405424 42 1 0 0.430827 10.827305 -0.992944 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937899 11.093218 4.816801 45 1 0 -0.267781 10.114800 6.135102 46 1 0 -0.468141 6.498720 3.631730 47 1 0 -2.243985 6.499170 3.635059 48 1 0 -1.360442 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614118 2.839498 0.000000 6 N 5.901498 5.210510 6.244989 3.094268 1.350156 7 N 7.622772 5.378598 5.668858 4.478058 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351333 12.707422 13.182717 9.039074 10.166456 10 C 7.187355 5.883315 6.222972 4.058812 2.081342 11 C 6.600509 4.068696 5.244374 3.787529 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589315 12.279610 8.003520 9.164536 20 C 3.984008 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728522 10.848169 6.091725 7.029845 22 C 6.076025 9.956761 11.648559 6.980422 7.942026 23 C 6.766864 10.229108 11.236554 6.788435 7.994261 24 C 6.296975 9.321825 9.933923 5.631894 7.136046 25 C 4.981518 8.000378 8.992357 4.493159 6.111227 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964631 6.958420 6.885654 4.787620 3.123314 33 H 6.800494 3.471064 5.011623 4.268146 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833742 37 H 4.426247 8.734611 11.373305 6.590906 7.275852 38 H 6.774121 10.818145 12.696041 8.001199 8.788932 39 H 7.122381 9.764968 9.777236 5.820654 7.467524 40 H 4.923665 7.381795 7.984329 3.644906 5.616416 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469806 44 H 4.161943 2.314434 6.137411 3.360147 2.074142 45 H 3.484483 3.837616 6.773776 2.732959 2.039984 46 H 4.214183 4.653053 5.476694 2.616752 5.173927 47 H 3.468728 4.393656 6.576745 3.938782 5.960585 48 H 4.611242 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165453 11.236690 7.634363 0.000000 10 C 1.321554 1.358126 5.708948 9.921071 0.000000 11 C 2.204493 1.320416 5.658969 11.327881 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304729 4.413363 2.976944 10.026384 4.294693 14 C 4.604097 5.899598 2.479499 10.055603 5.724803 15 C 5.738565 6.934629 3.173099 10.363784 6.782665 16 C 4.688478 6.419888 1.304078 8.895241 5.961914 17 C 5.991110 8.019429 2.306489 7.761470 7.307839 18 C 5.207078 7.343684 1.378452 6.864030 6.510035 19 C 8.227792 10.359726 6.488553 1.162767 9.069247 20 C 5.596140 7.837622 2.462670 5.394484 6.811146 21 C 6.499769 8.758627 3.732142 4.832547 7.669995 22 C 7.229041 9.479589 4.877442 3.510004 8.287623 23 C 7.167880 9.369248 5.090806 2.592462 8.130408 24 C 6.354238 8.509249 4.251785 3.512689 7.318686 25 C 5.518057 7.705793 2.870711 4.835513 6.619375 26 C 4.054984 4.392935 4.434674 11.366152 4.686269 27 C 4.436879 4.494138 5.194003 11.538952 4.815103 28 C 5.530641 5.086085 6.543593 12.854688 5.677274 29 C 6.223359 5.561148 7.216237 13.942408 6.358496 30 C 5.958088 5.475222 6.695391 13.809965 6.260965 31 C 4.942629 4.912748 5.369342 12.587755 5.475558 32 H 2.100226 2.150186 6.322118 9.609720 1.081661 33 H 3.233278 2.147509 6.161333 12.277501 3.145338 34 H 3.209970 4.980008 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857952 8.908128 3.349940 7.715724 8.158532 37 H 6.858446 9.077648 4.072215 5.636127 8.055307 38 H 8.055208 10.287855 5.836286 3.489896 9.081691 39 H 6.624989 8.659582 4.892237 3.495314 7.467100 40 H 5.117309 7.194095 2.523076 5.650477 6.195224 41 H 4.219172 4.538851 4.937980 10.732929 4.603421 42 H 7.173540 6.291080 8.289605 14.944957 7.188427 43 H 6.753640 6.154179 7.454869 14.720713 7.032651 44 H 3.256412 3.964567 4.097183 10.995525 4.117109 45 H 2.506690 4.183898 2.765153 9.239664 3.738894 46 H 5.634495 6.952883 2.992054 9.638429 6.658671 47 H 6.632909 7.925447 3.468262 10.536383 7.740584 48 H 6.093632 6.953548 4.180966 11.328252 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788190 4.820246 3.915466 4.674636 18 C 6.664434 4.388021 4.275554 3.671817 4.348053 19 C 10.364845 8.981353 8.941569 8.924032 9.262675 20 C 7.375869 5.370804 5.290337 4.935095 5.478711 21 C 8.362470 6.411689 6.534263 6.147633 6.770245 22 C 9.241438 7.494048 7.602560 7.346153 7.885110 23 C 9.245743 7.690041 7.640430 7.546369 7.933469 24 C 8.361123 6.846782 6.609623 6.600960 6.870148 25 C 7.384982 5.646640 5.353181 5.238645 5.560283 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348758 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127588 5.746484 5.879531 4.951717 5.673784 37 H 8.603172 6.560211 6.823125 6.313144 7.049165 38 H 10.077582 8.354357 8.563927 8.277703 8.864931 39 H 8.611824 7.306297 6.952694 7.077456 7.211571 40 H 6.836944 5.159953 4.636926 4.613519 4.786611 41 H 3.993239 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053271 5.079349 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453808 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741474 7.896111 7.011014 8.851148 7.099594 33 H 5.736690 7.635854 7.223044 11.285541 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640837 9.878353 44 H 3.392248 5.150905 5.019927 9.901023 6.141741 45 H 2.548463 3.918954 3.537078 8.146965 4.487901 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691465 4.483705 4.393809 9.427066 5.577743 48 H 3.436175 5.707917 5.404758 10.243031 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939984 6.727492 27 C 8.712159 9.622842 9.383102 8.163004 7.075873 28 C 10.095535 11.006749 10.743110 9.501251 8.437989 29 C 10.854741 11.865672 11.728575 10.541307 9.396684 30 C 10.334806 11.445418 11.470922 10.378062 9.144920 31 C 8.979956 10.114076 10.200401 9.159573 7.895179 32 H 7.863287 8.312581 8.054139 7.301053 6.793790 33 H 9.097816 10.059924 10.117562 9.212707 8.157612 34 H 5.122243 6.015263 5.862927 4.746633 3.557309 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419058 6.433209 42 H 11.932233 12.932258 12.766457 11.558661 10.435715 43 H 11.063363 12.226206 12.334884 11.287917 10.022106 44 H 7.104925 8.264799 8.581041 7.804135 6.566949 45 H 5.426158 6.531050 6.836348 6.118655 4.925811 46 H 6.444850 7.430749 7.308465 6.149040 4.919367 47 H 6.777238 7.931295 8.083851 7.115994 5.805099 48 H 7.833633 8.935939 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661088 5.657088 6.495055 7.264924 7.268808 33 H 3.143998 3.636066 4.050604 4.069363 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343108 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645788 12.031857 12.861335 12.395029 39 H 8.165856 8.204615 9.489121 10.621762 10.600059 40 H 5.909444 6.141766 7.481196 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969699 4.928085 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853701 8.695374 8.562220 5.242912 5.204745 37 H 9.145810 8.313560 9.276316 5.649052 6.816202 38 H 11.047821 9.062187 10.901350 7.037913 8.943674 39 H 9.458318 7.363573 9.485127 5.033720 8.086497 40 H 7.138347 6.440902 7.567570 2.774444 5.629780 41 H 3.369232 5.303939 4.179169 3.168277 4.521699 42 H 3.390745 8.052891 4.836586 6.932971 6.062351 43 H 2.135914 8.060536 4.146370 6.558652 4.573267 44 H 2.800120 5.152982 2.699875 3.637906 2.572082 45 H 4.103607 4.586086 3.797628 2.551769 3.016618 46 H 4.248950 7.402226 6.237022 2.666755 3.062500 47 H 4.430937 8.585877 6.843245 3.901288 2.516596 48 H 3.068134 7.892713 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816856 10.106217 7.358998 5.454650 42 H 11.094028 12.251230 13.933188 11.597894 9.507643 43 H 9.722777 11.168856 13.144514 11.562291 9.247842 44 H 6.042590 7.113405 9.072102 8.320245 6.123783 45 H 4.824919 5.522146 7.348648 6.693038 4.614301 46 H 5.813765 6.882155 8.457146 6.374395 4.037646 47 H 5.373989 6.966363 8.862336 7.533048 5.145566 48 H 6.703997 8.113987 9.926098 8.087171 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920126 4.819582 48 H 3.556895 5.136201 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717542804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2792 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 -0.000000767 -0.000000666 2 9 0.000000052 -0.000000010 -0.000000051 3 9 0.000000793 0.000001221 0.000000472 4 8 0.000000183 0.000000294 0.000000106 5 7 -0.000000371 0.000000272 0.000000494 6 7 -0.000000509 0.000000187 0.000000710 7 7 -0.000000657 0.000000579 0.000000987 8 7 0.000000020 -0.000000325 -0.000000267 9 7 -0.000000300 -0.000000427 -0.000000059 10 6 -0.000000608 0.000000428 0.000001001 11 6 -0.000000497 0.000000396 0.000000749 12 6 -0.000000301 -0.000000046 0.000000217 13 6 0.000000088 0.000000172 0.000000040 14 6 0.000000223 -0.000000130 -0.000000314 15 6 0.000000594 -0.000000001 -0.000000514 16 6 0.000000040 -0.000000364 -0.000000425 17 6 -0.000000172 -0.000000847 -0.000000641 18 6 -0.000000102 -0.000000594 -0.000000408 19 6 -0.000000411 -0.000000357 -0.000000249 20 6 -0.000000168 -0.000000534 -0.000000377 21 6 -0.000000385 -0.000000789 -0.000000426 22 6 -0.000000352 -0.000000791 -0.000000352 23 6 -0.000000248 -0.000000473 -0.000000209 24 6 -0.000000071 -0.000000206 -0.000000122 25 6 0.000000022 -0.000000271 -0.000000199 26 6 0.000000278 0.000000368 0.000000130 27 6 0.000000452 0.000000698 0.000000262 28 6 0.000000581 0.000000924 0.000000366 29 6 0.000000571 0.000000838 0.000000301 30 6 0.000000378 0.000000522 0.000000163 31 6 0.000000221 0.000000299 0.000000099 32 1 -0.000000692 0.000000543 0.000001147 33 1 -0.000000361 0.000000387 0.000000764 34 1 0.000000116 0.000000120 0.000000027 35 1 0.000000147 -0.000000254 -0.000000363 36 1 -0.000000331 -0.000001098 -0.000000732 37 1 -0.000000553 -0.000001006 -0.000000493 38 1 -0.000000614 -0.000000948 -0.000000392 39 1 0.000000079 0.000000019 -0.000000068 40 1 0.000000167 -0.000000051 -0.000000192 41 1 0.000000486 0.000000767 0.000000300 42 1 0.000000682 0.000001019 0.000000377 43 1 0.000000336 0.000000445 0.000000132 44 1 -0.000000338 -0.000000140 0.000000188 45 1 -0.000000398 -0.000000203 0.000000144 46 1 0.000000671 0.000000141 -0.000000452 47 1 0.000000672 -0.000000177 -0.000000752 48 1 0.000000718 0.000000170 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000021 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 55 DE= 4.77D-11 DEPred=-2.10D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00251 0.00306 0.00358 0.00697 Eigenvalues --- 0.00808 0.00962 0.01393 0.01542 0.01624 Eigenvalues --- 0.01794 0.01874 0.02018 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02185 Eigenvalues --- 0.02193 0.02203 0.02209 0.02226 0.02231 Eigenvalues --- 0.02240 0.02251 0.02261 0.02268 0.02381 Eigenvalues --- 0.02431 0.02479 0.02914 0.03144 0.04446 Eigenvalues --- 0.04690 0.04858 0.05171 0.05375 0.05556 Eigenvalues --- 0.05606 0.05940 0.06507 0.06713 0.07212 Eigenvalues --- 0.07300 0.08314 0.08837 0.09658 0.12640 Eigenvalues --- 0.14968 0.15401 0.15843 0.15907 0.15927 Eigenvalues --- 0.15991 0.15998 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16102 0.16138 0.16783 0.18727 Eigenvalues --- 0.19114 0.19532 0.20976 0.21923 0.21989 Eigenvalues --- 0.22187 0.22861 0.22971 0.23436 0.23686 Eigenvalues --- 0.24002 0.24102 0.24730 0.24893 0.24927 Eigenvalues --- 0.25074 0.25104 0.25228 0.25837 0.26594 Eigenvalues --- 0.27807 0.29160 0.29866 0.30277 0.31331 Eigenvalues --- 0.32538 0.33319 0.33924 0.34450 0.34526 Eigenvalues --- 0.34602 0.34700 0.34811 0.35021 0.35329 Eigenvalues --- 0.35415 0.35460 0.35468 0.35492 0.35500 Eigenvalues --- 0.35683 0.35939 0.35981 0.36275 0.36326 Eigenvalues --- 0.38604 0.39655 0.41173 0.41827 0.42352 Eigenvalues --- 0.43116 0.44336 0.45386 0.45543 0.46525 Eigenvalues --- 0.46710 0.46912 0.47295 0.47481 0.47741 Eigenvalues --- 0.48007 0.48192 0.49576 0.50585 0.52294 Eigenvalues --- 0.52626 0.53653 0.54435 0.56004 0.59179 Eigenvalues --- 0.62987 0.66767 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.76207100D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30299929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 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0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000021 0.000004 NO Predicted change in Energy=-4.661491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380281 -0.060156 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097947 10.929552 5.983434 7 7 0 2.721416 12.601919 4.591107 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759684 4.203436 11.983764 10 6 0 3.035315 11.794288 5.636911 11 6 0 1.504535 12.195402 4.278947 12 6 0 -0.112847 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355678 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280779 8.049669 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978826 4.687701 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377062 10.065286 22 6 0 0.822427 5.801257 10.916238 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265152 5.349563 9.018675 25 6 0 1.326792 5.924738 8.175833 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509840 0.036799 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847484 6.164125 33 1 0 0.877803 12.587140 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965301 4.135446 36 1 0 -2.731218 7.072875 8.956082 37 1 0 -1.014775 6.796922 10.485664 38 1 0 0.635299 5.758296 11.983832 39 1 0 3.189821 4.949214 8.616824 40 1 0 1.514918 5.971677 7.109111 41 1 0 1.957086 8.698097 2.405428 42 1 0 0.430830 10.827307 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093212 4.816802 45 1 0 -0.267782 10.114798 6.135103 46 1 0 -0.468127 6.498717 3.631734 47 1 0 -2.243971 6.499162 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911128 5.614116 2.839500 0.000000 6 N 5.901491 5.210507 6.244981 3.094266 1.350156 7 N 7.622760 5.378591 5.668860 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368177 9 N 9.351331 12.707426 13.182721 9.039078 10.166474 10 C 7.187347 5.883310 6.222965 4.058815 2.081342 11 C 6.600495 4.068690 5.244380 3.787536 1.347137 12 C 4.086377 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333316 9.534108 4.991319 5.910094 18 C 2.544037 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003524 9.164553 20 C 3.984007 7.639901 9.493464 4.770420 6.039049 21 C 4.701756 8.728512 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648553 6.980415 7.942015 23 C 6.766862 10.229110 11.236557 6.788438 7.994275 24 C 6.296973 9.321836 9.933936 5.631909 7.136083 25 C 4.981516 8.000389 8.992370 4.493175 6.111264 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964625 6.958415 6.885644 4.787621 3.123314 33 H 6.800477 3.471057 5.011636 4.268155 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055387 6.833732 37 H 4.426248 8.734591 11.373288 6.590887 7.275813 38 H 6.774122 10.818133 12.696029 8.001186 8.788909 39 H 7.122379 9.764987 9.777258 5.820679 7.467579 40 H 4.923662 7.381815 7.984353 3.644939 5.616477 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142121 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161925 2.314435 6.137414 3.360147 2.074141 45 H 3.484471 3.837618 6.773775 2.732957 2.039984 46 H 4.214190 4.653056 5.476698 2.616751 5.173929 47 H 3.468740 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883680 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165477 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921103 0.000000 11 C 2.204493 1.320416 5.658976 11.327904 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991107 8.019422 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378451 6.864030 6.510040 19 C 8.227814 10.359753 6.488553 1.162767 9.069276 20 C 5.596150 7.837633 2.462670 5.394483 6.811159 21 C 6.499753 8.758611 3.732140 4.832547 7.669980 22 C 7.229033 9.479581 4.877439 3.510004 8.287616 23 C 7.167899 9.369271 5.090806 2.592462 8.130433 24 C 6.354284 8.509301 4.251787 3.512689 7.318740 25 C 5.518103 7.705841 2.870714 4.835513 6.619426 26 C 4.054979 4.392934 4.434675 11.366156 4.686266 27 C 4.436872 4.494139 5.194004 11.538957 4.815098 28 C 5.530634 5.086084 6.543594 12.854692 5.677268 29 C 6.223351 5.561144 7.216237 13.942412 6.358488 30 C 5.958083 5.475216 6.695392 13.809969 6.260958 31 C 4.942625 4.912744 5.369343 12.587759 5.475553 32 H 2.100226 2.150186 6.322130 9.609758 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908117 3.349940 7.715721 8.158526 37 H 6.858407 9.077606 4.072210 5.636128 8.055266 38 H 8.055185 10.287830 5.836283 3.489896 9.081667 39 H 6.625057 8.659659 4.892241 3.495314 7.467181 40 H 5.117382 7.194170 2.523081 5.650477 6.195303 41 H 4.219165 4.538855 4.937982 10.732933 4.603418 42 H 7.173532 6.291076 8.289605 14.944961 7.188419 43 H 6.753635 6.154172 7.454869 14.720717 7.032644 44 H 3.256412 3.964565 4.097183 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952888 2.992047 9.638418 6.658672 47 H 6.632909 7.925449 3.468258 10.536373 7.740585 48 H 6.093629 6.953549 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208050 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388018 4.275553 3.671816 4.348052 19 C 10.364865 8.981360 8.941572 8.924031 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411672 6.534253 6.147630 6.770245 22 C 9.241428 7.494036 7.602552 7.346150 7.885108 23 C 9.245760 7.690047 7.640433 7.546368 7.933462 24 C 8.361165 6.846805 6.609636 6.600961 6.870136 25 C 7.385022 5.646664 5.353196 5.238648 5.560272 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085877 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746473 5.879527 4.951718 5.673790 37 H 8.603130 6.560176 6.823104 6.313137 7.049169 38 H 10.077557 8.354335 8.563915 8.277699 8.864932 39 H 8.611887 7.306333 6.952715 7.077460 7.211556 40 H 6.837009 5.159995 4.636953 4.613524 4.786593 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133885 5.437070 6.177025 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741478 7.896109 7.011021 8.851183 7.099610 33 H 5.736688 7.635841 7.223043 11.285559 8.081094 34 H 2.449662 4.201275 3.186523 7.115455 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392242 5.150891 5.019921 9.901029 6.141739 45 H 2.548462 3.918944 3.537074 8.146971 4.487901 46 H 2.767501 4.802514 4.192119 8.574520 5.087115 47 H 2.691467 4.483713 4.393810 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939996 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075886 28 C 10.095527 11.006742 10.743113 9.501264 8.438002 29 C 10.854732 11.865665 11.728577 10.541320 9.396696 30 C 10.334796 11.445411 11.470925 10.378073 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863274 8.312576 8.054169 7.301115 6.793846 33 H 9.097798 10.059913 10.117576 9.212745 8.157647 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061624 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226199 12.334886 11.287928 10.022116 44 H 7.104906 8.264785 8.581044 7.804155 6.566969 45 H 5.426138 6.531037 6.836352 6.118677 4.925835 46 H 6.444849 7.430745 7.308456 6.149024 4.919351 47 H 6.777244 7.931297 8.083843 7.115977 5.805081 48 H 7.833632 8.935937 8.936111 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264914 7.268800 33 H 3.144003 3.636077 4.050615 4.069369 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343089 9.152526 10.522672 11.167966 10.523656 38 H 10.065111 10.645776 12.031845 12.861323 12.395016 39 H 8.165877 8.204638 9.489143 10.621783 10.600079 40 H 5.909469 6.141792 7.481220 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969706 4.928094 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695369 8.562205 5.242911 5.204746 37 H 9.145790 8.313520 9.276274 5.649035 6.816195 38 H 11.047809 9.062164 10.901325 7.037902 8.943670 39 H 9.458338 7.363664 9.485185 5.033742 8.086503 40 H 7.138369 6.440987 7.567628 2.774478 5.629786 41 H 3.369232 5.303934 4.179183 3.168276 4.521699 42 H 3.390745 8.052880 4.836592 6.932970 6.062349 43 H 2.135914 8.060527 4.146367 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551769 3.016623 46 H 4.248954 7.402227 6.237030 2.666750 3.062500 47 H 4.430938 8.585879 6.843247 3.901286 2.516596 48 H 3.068137 7.892710 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816839 10.106205 7.359022 5.454678 42 H 11.094026 12.251212 13.933175 11.597915 9.507664 43 H 9.722772 11.168836 13.144502 11.562310 9.247861 44 H 6.042575 7.113369 9.072079 8.320277 6.123818 45 H 4.824907 5.522108 7.348625 6.693072 4.614343 46 H 5.813769 6.882158 8.457145 6.374375 4.037622 47 H 5.373999 6.966377 8.862344 7.533023 5.145537 48 H 6.704003 8.113988 9.926097 8.087157 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397848 6.060037 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556893 5.136203 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715671087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1108 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000145 -0.000000788 -0.000000607 2 9 0.000000042 -0.000000001 -0.000000042 3 9 0.000000776 0.000001222 0.000000481 4 8 0.000000212 0.000000315 0.000000042 5 7 -0.000000357 0.000000074 0.000000741 6 7 -0.000000637 0.000000343 0.000000513 7 7 -0.000000382 0.000000633 0.000001077 8 7 -0.000000024 -0.000000277 -0.000000341 9 7 -0.000000355 -0.000000383 -0.000000106 10 6 -0.000000650 0.000000403 0.000000995 11 6 -0.000000569 0.000000285 0.000000770 12 6 -0.000000217 0.000000071 0.000000230 13 6 0.000000087 0.000000076 0.000000026 14 6 0.000000221 -0.000000149 -0.000000361 15 6 0.000000586 0.000000017 -0.000000494 16 6 0.000000166 -0.000000430 -0.000000307 17 6 -0.000000235 -0.000000859 -0.000000614 18 6 -0.000000102 -0.000000540 -0.000000523 19 6 -0.000000325 -0.000000419 -0.000000178 20 6 -0.000000186 -0.000000535 -0.000000360 21 6 -0.000000382 -0.000000833 -0.000000351 22 6 -0.000000440 -0.000000764 -0.000000374 23 6 -0.000000226 -0.000000485 -0.000000175 24 6 -0.000000008 -0.000000220 -0.000000086 25 6 -0.000000005 -0.000000202 -0.000000277 26 6 0.000000263 0.000000367 0.000000135 27 6 0.000000451 0.000000693 0.000000280 28 6 0.000000615 0.000000920 0.000000328 29 6 0.000000579 0.000000828 0.000000307 30 6 0.000000355 0.000000533 0.000000189 31 6 0.000000226 0.000000304 0.000000069 32 1 -0.000000713 0.000000554 0.000001122 33 1 -0.000000427 0.000000438 0.000000669 34 1 0.000000090 0.000000106 0.000000086 35 1 0.000000144 -0.000000228 -0.000000358 36 1 -0.000000359 -0.000001078 -0.000000758 37 1 -0.000000541 -0.000001052 -0.000000501 38 1 -0.000000621 -0.000000969 -0.000000403 39 1 0.000000105 0.000000041 -0.000000083 40 1 0.000000192 -0.000000042 -0.000000188 41 1 0.000000481 0.000000760 0.000000305 42 1 0.000000683 0.000001022 0.000000369 43 1 0.000000341 0.000000449 0.000000123 44 1 -0.000000369 -0.000000128 0.000000188 45 1 -0.000000398 -0.000000217 0.000000110 46 1 0.000000674 0.000000147 -0.000000449 47 1 0.000000670 -0.000000181 -0.000000755 48 1 0.000000713 0.000000178 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000032 Search for a local minimum. Step number 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 56 DE= -4.77D-11 DEPred=-4.66D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00243 0.00303 0.00357 0.00711 Eigenvalues --- 0.00820 0.00962 0.01382 0.01564 0.01631 Eigenvalues --- 0.01794 0.01875 0.02021 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02184 Eigenvalues --- 0.02194 0.02203 0.02209 0.02226 0.02232 Eigenvalues --- 0.02240 0.02251 0.02260 0.02269 0.02382 Eigenvalues --- 0.02433 0.02479 0.02915 0.03146 0.04445 Eigenvalues --- 0.04703 0.04860 0.05176 0.05390 0.05556 Eigenvalues --- 0.05610 0.05956 0.06514 0.06737 0.07245 Eigenvalues --- 0.07349 0.08316 0.08840 0.09659 0.12655 Eigenvalues --- 0.14990 0.15436 0.15853 0.15917 0.15936 Eigenvalues --- 0.15993 0.15998 0.16002 0.16006 0.16010 Eigenvalues --- 0.16014 0.16105 0.16140 0.16785 0.18769 Eigenvalues --- 0.19103 0.19756 0.20956 0.21921 0.22027 Eigenvalues --- 0.22201 0.22838 0.22963 0.23447 0.23695 Eigenvalues --- 0.24001 0.24329 0.24757 0.24900 0.24922 Eigenvalues --- 0.25095 0.25115 0.25237 0.25844 0.26636 Eigenvalues --- 0.27862 0.29155 0.29922 0.30351 0.31394 Eigenvalues --- 0.32603 0.33308 0.33881 0.34454 0.34527 Eigenvalues --- 0.34603 0.34695 0.34810 0.35047 0.35330 Eigenvalues --- 0.35415 0.35463 0.35469 0.35493 0.35505 Eigenvalues --- 0.35685 0.35964 0.35982 0.36269 0.36341 Eigenvalues --- 0.38621 0.39686 0.41124 0.41783 0.42378 Eigenvalues --- 0.43187 0.44347 0.45387 0.45826 0.46546 Eigenvalues --- 0.46761 0.46915 0.47296 0.47492 0.47775 Eigenvalues --- 0.48020 0.48199 0.49725 0.50647 0.52227 Eigenvalues --- 0.53077 0.53640 0.54441 0.56034 0.59241 Eigenvalues --- 0.63189 0.66952 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.26599131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86329290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11717 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 -0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 -0.00000 -0.00000 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-3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.034421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962515 7.976544 6.690073 2 9 0 -2.017275 10.804818 2.789892 3 9 0 2.370996 9.380254 -0.060169 4 8 0 1.086105 8.435266 4.457238 5 7 0 1.114055 11.201002 5.099612 6 7 0 2.097954 10.929530 5.983449 7 7 0 2.721468 12.601869 4.591109 8 7 0 -0.484291 7.381170 6.490654 9 7 0 3.759706 4.203487 11.983769 10 6 0 3.035341 11.794246 5.636928 11 6 0 1.504584 12.195369 4.278940 12 6 0 -0.112838 10.439036 5.104447 13 6 0 -0.055275 9.197292 4.171209 14 6 0 -1.348780 8.336841 4.372336 15 6 0 -1.355708 7.109384 3.451679 16 6 0 -1.468513 7.891458 5.803971 17 6 0 -2.181141 7.280754 8.049663 18 6 0 -0.860612 7.035202 7.770817 19 6 0 2.978843 4.687740 11.271183 20 6 0 0.126608 6.441842 8.683644 21 6 0 -0.106658 6.376990 10.065277 22 6 0 0.822394 5.801196 10.916229 23 6 0 2.016679 5.281593 10.396192 24 6 0 2.265199 5.349667 9.018688 25 6 0 1.326831 5.924829 8.175845 26 6 0 0.059170 9.650888 2.719799 27 6 0 1.176776 9.302210 1.959858 28 6 0 1.284499 9.731887 0.645647 29 6 0 0.311462 10.509834 0.036795 30 6 0 -0.808052 10.865460 0.782488 31 6 0 -0.913196 10.435056 2.095242 32 1 0 3.978313 11.847432 6.164152 33 1 0 0.877868 12.587106 3.489874 34 1 0 0.930473 8.013149 5.323458 35 1 0 -2.212021 8.965323 4.135459 36 1 0 -2.731235 7.072839 8.956070 37 1 0 -1.014850 6.796778 10.485649 38 1 0 0.635236 5.758174 11.983816 39 1 0 3.189901 4.949386 8.616844 40 1 0 1.514987 5.971827 7.109131 41 1 0 1.957067 8.698076 2.405418 42 1 0 0.430818 10.827299 -0.992948 43 1 0 -1.601443 11.471658 0.359182 44 1 0 -0.937887 11.093228 4.816798 45 1 0 -0.267779 10.114804 6.135100 46 1 0 -0.468160 6.498726 3.631725 47 1 0 -2.244004 6.499184 3.635063 48 1 0 -1.360463 7.415311 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909585 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646213 4.245678 4.790711 0.000000 5 N 5.435542 3.911138 5.614123 2.839493 0.000000 6 N 5.901507 5.210515 6.245009 3.094271 1.350156 7 N 7.622791 5.378611 5.668864 4.478048 2.191980 8 N 2.556527 5.269444 7.420396 2.777056 4.368161 9 N 9.351333 12.707417 13.182712 9.039069 10.166430 10 C 7.187366 5.883324 6.222992 4.058810 2.081342 11 C 6.600531 4.068708 5.244369 3.787517 1.347138 12 C 4.086409 3.019576 5.827839 2.423105 1.444258 13 C 4.035709 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846805 15 C 3.717660 3.812069 5.601629 2.954921 5.055369 16 C 1.739096 4.227704 7.165647 2.938621 4.256627 17 C 1.715562 6.333330 9.534109 4.991323 5.910115 18 C 2.544037 6.352754 8.790159 4.090194 5.328090 19 C 8.191613 11.589311 12.279605 8.003515 9.164513 20 C 3.984008 7.639902 9.493461 4.770417 6.039035 21 C 4.701754 8.728536 10.848181 6.091739 7.029869 22 C 6.076024 9.956772 11.648568 6.980432 7.942040 23 C 6.766864 10.229106 11.236550 6.788431 7.994242 24 C 6.296977 9.321810 9.933905 5.631874 7.135994 25 C 4.981520 8.000364 8.992339 4.493137 6.111177 26 C 5.262802 2.376571 3.625742 2.356062 3.029712 27 C 6.423866 3.626120 2.347927 2.645132 3.669796 28 C 7.592987 4.080524 1.342497 4.030982 4.693097 29 C 7.835981 3.617952 2.350964 4.944110 5.172426 30 C 6.920051 2.344263 3.608636 4.795567 4.737578 31 C 5.599684 1.355821 4.067471 3.684480 3.704412 32 H 7.964638 6.958430 6.885682 4.787620 3.123314 33 H 6.800522 3.471078 5.011601 4.268130 2.137364 34 H 4.126055 4.785560 5.738251 0.976084 3.200971 35 H 2.840243 2.287404 6.227319 3.355911 4.121970 36 H 2.450493 7.242869 10.613647 6.055392 6.833758 37 H 4.426245 8.734639 11.373328 6.590933 7.275907 38 H 6.774119 10.818163 12.696058 8.001217 8.788965 39 H 7.122383 9.764943 9.777205 5.820621 7.467446 40 H 4.923670 7.381768 7.984297 3.644861 5.616333 41 H 6.563624 4.514596 2.591491 2.244462 3.772796 42 H 8.869630 4.505945 2.593898 5.987967 6.142130 43 H 7.358568 2.554592 4.508891 5.765124 5.469814 44 H 4.161970 2.314434 6.137410 3.360147 2.074143 45 H 3.484501 3.837613 6.773778 2.732960 2.039983 46 H 4.214173 4.653050 5.476686 2.616754 5.173926 47 H 3.468709 4.393655 6.576741 3.938783 5.960584 48 H 4.611231 3.474206 4.883679 3.353698 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417704 6.414114 0.000000 9 N 9.165420 11.236645 7.634363 0.000000 10 C 1.321554 1.358126 5.708932 9.921025 0.000000 11 C 2.204493 1.320416 5.658959 11.327848 2.085245 12 C 2.429162 3.602034 3.377883 10.060007 3.468596 13 C 3.304733 4.413361 2.976941 10.026379 4.294696 14 C 4.604096 5.899597 2.479500 10.055603 5.724802 15 C 5.738567 6.934627 3.173106 10.363795 6.782666 16 C 4.688474 6.419887 1.304078 8.895241 5.961910 17 C 5.991115 8.019441 2.306489 7.761470 7.307844 18 C 5.207071 7.343679 1.378451 6.864031 6.510026 19 C 8.227760 10.359685 6.488553 1.162767 9.069204 20 C 5.596124 7.837606 2.462670 5.394484 6.811126 21 C 6.499788 8.758649 3.732146 4.832546 7.670013 22 C 7.229051 9.479598 4.877444 3.510003 8.287630 23 C 7.167852 9.369214 5.090806 2.592461 8.130371 24 C 6.354173 8.509176 4.251783 3.512689 7.318608 25 C 5.517994 7.705725 2.870707 4.835513 6.619302 26 C 4.054995 4.392940 4.434672 11.366147 4.686280 27 C 4.436894 4.494141 5.194001 11.538947 4.815117 28 C 5.530659 5.086093 6.543592 12.854683 5.677293 29 C 6.223375 5.561161 7.216236 13.942402 6.358515 30 C 5.958102 5.475237 6.695391 13.809960 6.260982 31 C 4.942640 4.912760 5.369341 12.587750 5.475572 32 H 2.100226 2.150186 6.322100 9.609664 1.081661 33 H 3.233277 2.147509 6.161325 12.277472 3.145338 34 H 3.209966 4.979994 1.939923 8.177887 4.338828 35 H 5.084197 6.145844 3.322881 10.951374 6.147522 36 H 6.857959 8.908143 3.349941 7.715728 8.158541 37 H 6.858498 9.077707 4.072223 5.636125 8.055361 38 H 8.055238 10.287887 5.836290 3.489895 9.081721 39 H 6.624895 8.659472 4.892232 3.495316 7.466987 40 H 5.117210 7.193990 2.523069 5.650476 6.195113 41 H 4.219187 4.538848 4.937978 10.732924 4.603433 42 H 7.173557 6.291094 8.289604 14.944952 7.188448 43 H 6.753652 6.154197 7.454869 14.720708 7.032669 44 H 3.256409 3.964570 4.097184 10.995517 4.117108 45 H 2.506685 4.183898 2.765149 9.239656 3.738891 46 H 5.634499 6.952877 2.992063 9.638444 6.658671 47 H 6.632909 7.925446 3.468269 10.536397 7.740583 48 H 6.093638 6.953549 4.180972 11.328264 6.997046 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381306 1.554406 0.000000 14 C 4.799859 2.546128 1.566520 0.000000 15 C 5.893460 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969402 2.523561 1.504088 2.481460 17 C 7.208076 4.788206 4.820252 3.915466 4.674630 18 C 6.664434 4.388027 4.275556 3.671817 4.348054 19 C 10.364815 8.981343 8.941564 8.924032 9.262685 20 C 7.375860 5.370805 5.290336 4.935095 5.478716 21 C 8.362495 6.411715 6.534278 6.147638 6.770244 22 C 9.241452 7.494066 7.602570 7.346157 7.885112 23 C 9.245719 7.690035 7.640426 7.546370 7.933478 24 C 8.361064 6.846752 6.609604 6.600957 6.870164 25 C 7.384926 5.646609 5.353161 5.238642 5.560299 26 C 3.315800 2.517402 1.524939 2.537701 2.999462 27 C 3.722361 3.583841 2.533580 3.623593 3.667082 28 C 4.395224 4.725834 3.809248 4.771638 4.660690 29 C 4.718089 5.085877 4.353233 5.125936 5.099407 30 C 4.397968 4.398237 3.851349 4.424174 4.640325 31 C 3.703093 3.113825 2.564708 3.126883 3.618817 32 H 3.129604 4.454668 5.221580 6.626672 7.632719 33 H 1.081136 2.864009 3.581315 4.878674 5.915722 34 H 4.348745 2.649791 1.923947 2.490864 3.089817 35 H 4.926148 2.741777 2.169480 1.093748 2.155305 36 H 8.127608 5.746502 5.879538 4.951716 5.673776 37 H 8.603230 6.560260 6.823153 6.313153 7.049159 38 H 10.077616 8.354388 8.563945 8.277709 8.864930 39 H 8.611734 7.306248 6.952664 7.077451 7.211592 40 H 6.836854 5.159897 4.636889 4.613513 4.786635 41 H 3.993229 3.821021 2.723371 3.863662 3.820090 42 H 5.551342 6.133885 5.437070 6.177025 6.063768 43 H 5.053282 5.079350 4.700524 5.098659 5.352884 44 H 2.733070 1.091520 2.188690 2.822064 4.231919 45 H 3.303839 1.091503 2.178040 2.727096 4.173354 46 H 6.063196 4.221518 2.782764 2.168563 1.092273 47 H 6.849307 4.714170 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723027 3.030341 2.503245 3.718614 1.402687 22 C 5.979350 4.407665 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271598 1.429695 2.802029 24 C 5.543980 4.943485 3.764161 2.453807 2.424597 25 C 4.160212 3.763020 2.486339 3.720303 1.402033 26 C 3.865428 6.248518 5.761996 10.309389 6.772738 27 C 4.874934 7.242072 6.561823 10.547111 7.381996 28 C 6.129810 8.534528 7.914649 11.883444 8.762106 29 C 6.579098 8.991445 8.559318 12.931480 9.557757 30 C 5.873346 8.218718 7.969340 12.748236 9.103310 31 C 4.531329 6.856561 6.616186 11.505542 7.773930 32 H 6.741468 7.896111 7.011001 8.851096 7.099569 33 H 5.736695 7.635875 7.223048 11.285515 8.081084 34 H 2.449661 4.201278 3.186524 7.115448 3.795531 35 H 2.118945 4.261423 4.332148 9.806189 5.702906 36 H 3.492897 1.080466 2.214830 6.607074 2.939327 37 H 4.829311 2.743810 2.729643 4.584178 2.162436 38 H 6.867833 5.072256 4.649486 2.673231 3.408407 39 H 6.186183 5.882606 4.633901 2.675542 3.408173 40 H 3.780172 4.032276 2.685529 4.595044 2.151186 41 H 4.892382 7.140803 6.284264 9.784100 6.917897 42 H 7.643608 10.058287 9.635942 13.949750 10.628322 43 H 6.517763 8.777427 8.669677 13.640833 9.878354 44 H 3.392257 5.150927 5.019937 9.901017 6.141746 45 H 2.548466 3.918972 3.537084 8.146958 4.487902 46 H 2.767502 4.802505 4.192125 8.574545 5.087128 47 H 2.691463 4.483693 4.393808 9.427078 5.577747 48 H 3.436175 5.707911 5.404760 10.243042 6.527616 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043753 9.087580 9.047077 7.939967 6.727475 27 C 8.712172 9.622852 9.383099 8.162986 7.075854 28 C 10.095548 11.006759 10.743107 9.501234 8.437971 29 C 10.854754 11.865682 11.728571 10.541291 9.396668 30 C 10.334819 11.445429 11.470919 10.378046 9.144905 31 C 8.979970 10.114086 10.200398 9.159557 7.895163 32 H 7.863301 8.312583 8.054093 7.300965 6.793709 33 H 9.097843 10.059940 10.117542 9.212654 8.157562 34 H 5.122256 6.015273 5.862924 4.746615 3.557287 35 H 6.804026 8.074542 8.405270 7.547476 6.171936 36 H 2.933078 4.252949 5.274960 5.285602 4.288890 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265582 9.061639 8.690707 7.419038 6.433189 42 H 11.932245 12.932268 12.766454 11.558645 10.435699 43 H 11.063377 12.226216 12.334881 11.287902 10.022091 44 H 7.104954 8.264820 8.581037 7.804110 6.566924 45 H 5.426186 6.531070 6.836343 6.118626 4.925780 46 H 6.444851 7.430752 7.308478 6.149061 4.919388 47 H 6.777229 7.931291 8.083862 7.116019 5.805123 48 H 7.833634 8.935943 8.936128 7.822028 6.540087 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661101 5.657107 6.495080 7.264948 7.268829 33 H 3.143988 3.636047 4.050587 4.069353 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101715 36 H 7.302313 8.318030 9.605196 10.031172 9.213580 37 H 8.343135 9.152570 10.522715 11.168010 10.523701 38 H 10.065142 10.645806 12.031875 12.861353 12.395047 39 H 8.165827 8.204584 9.489091 10.621733 10.600032 40 H 5.909411 6.141731 7.481164 8.488811 8.328900 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492182 5.717542 6.138477 5.431928 46 H 3.323524 3.655198 4.737279 5.442455 5.225136 47 H 4.009433 4.729165 5.642457 5.963493 5.409576 48 H 2.667159 3.192811 3.930580 4.238954 3.851448 31 32 33 34 35 31 C 0.000000 32 H 6.517492 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436905 4.969691 4.928071 0.000000 35 H 2.830114 7.123369 4.804322 3.491883 0.000000 36 H 7.853708 8.695377 8.562246 5.242915 5.204745 37 H 9.145837 8.313611 9.276376 5.649076 6.816211 38 H 11.047839 9.062213 10.901386 7.037929 8.943678 39 H 9.458291 7.363445 9.485045 5.033691 8.086490 40 H 7.138317 6.440784 7.567487 2.774398 5.629773 41 H 3.369231 5.303957 4.179147 3.168276 4.521699 42 H 3.390745 8.052917 4.836577 6.932970 6.062352 43 H 2.135915 8.060556 4.146377 6.558652 4.573268 44 H 2.800119 5.152981 2.699883 3.637906 2.572084 45 H 4.103606 4.586082 3.797632 2.551769 3.016612 46 H 4.248945 7.402228 6.237010 2.666761 3.062500 47 H 4.430935 8.585877 6.843242 3.901291 2.516597 48 H 3.068129 7.892721 5.739306 3.759900 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315556 0.000000 38 H 4.714733 2.458858 0.000000 39 H 6.299521 4.958348 4.303132 0.000000 40 H 4.759602 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816880 10.106234 7.358965 5.454612 42 H 11.094031 12.251256 13.933205 11.597866 9.507614 43 H 9.722784 11.168882 13.144532 11.562265 9.247816 44 H 6.042615 7.113458 9.072136 8.320202 6.123735 45 H 4.824938 5.522199 7.348682 6.692992 4.614244 46 H 5.813757 6.882150 8.457146 6.374423 4.037679 47 H 5.373974 6.966342 8.862324 7.533083 5.145607 48 H 6.703989 8.113983 9.926099 8.087191 5.701116 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464556 5.974716 4.522594 0.000000 45 H 4.568105 7.197553 6.081196 1.773211 0.000000 46 H 3.496098 6.397836 6.060027 4.768070 4.402620 47 H 4.898587 6.877917 5.989138 4.920130 4.819581 48 H 3.556895 5.136197 4.548388 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718668081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000026 -0.000017 0.000023 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000395 -0.000000741 -0.000000690 2 9 0.000000109 -0.000000060 -0.000000095 3 9 0.000000959 0.000001175 0.000000358 4 8 0.000000441 0.000000170 -0.000000058 5 7 -0.000000545 0.000000691 0.000000132 6 7 -0.000000265 0.000000155 0.000000898 7 7 -0.000000718 0.000000697 0.000000872 8 7 -0.000000322 -0.000000201 -0.000000381 9 7 -0.000000321 -0.000000422 -0.000000092 10 6 -0.000000585 0.000000257 0.000001078 11 6 -0.000000662 0.000000087 0.000000938 12 6 -0.000000253 -0.000000548 0.000000062 13 6 -0.000000176 0.000000824 0.000000018 14 6 0.000000177 -0.000000202 -0.000000359 15 6 0.000000651 -0.000000062 -0.000000465 16 6 0.000000500 -0.000000402 -0.000000462 17 6 -0.000000102 -0.000000724 -0.000000805 18 6 -0.000000018 -0.000000781 -0.000000149 19 6 -0.000000283 -0.000000432 -0.000000123 20 6 -0.000000156 -0.000000532 -0.000000307 21 6 -0.000000429 -0.000000713 -0.000000733 22 6 -0.000000103 -0.000000885 -0.000000373 23 6 -0.000000424 -0.000000394 -0.000000163 24 6 -0.000000183 -0.000000176 -0.000000208 25 6 0.000000006 -0.000000312 -0.000000114 26 6 0.000000366 0.000000231 0.000000167 27 6 0.000000481 0.000000691 0.000000268 28 6 0.000000286 0.000001019 0.000000616 29 6 0.000000667 0.000000794 0.000000190 30 6 0.000000393 0.000000497 0.000000169 31 6 0.000000129 0.000000462 0.000000190 32 1 -0.000000651 0.000000574 0.000001149 33 1 -0.000000328 0.000000409 0.000000813 34 1 0.000000086 0.000000038 0.000000246 35 1 0.000000101 -0.000000246 -0.000000357 36 1 -0.000000244 -0.000001139 -0.000000694 37 1 -0.000000557 -0.000000958 -0.000000487 38 1 -0.000000583 -0.000000941 -0.000000373 39 1 0.000000064 -0.000000002 -0.000000011 40 1 0.000000112 -0.000000045 -0.000000187 41 1 0.000000508 0.000000788 0.000000272 42 1 0.000000678 0.000001009 0.000000400 43 1 0.000000320 0.000000443 0.000000159 44 1 -0.000000309 -0.000000105 0.000000108 45 1 -0.000000426 -0.000000130 0.000000240 46 1 0.000000641 0.000000158 -0.000000484 47 1 0.000000633 -0.000000193 -0.000000752 48 1 0.000000729 0.000000177 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000089 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 57 DE= 6.96D-11 DEPred=-2.03D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00267 0.00311 0.00364 0.00689 Eigenvalues --- 0.00804 0.00962 0.01400 0.01527 0.01621 Eigenvalues --- 0.01795 0.01874 0.02019 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02186 Eigenvalues --- 0.02193 0.02203 0.02209 0.02226 0.02231 Eigenvalues --- 0.02242 0.02251 0.02262 0.02267 0.02382 Eigenvalues --- 0.02430 0.02479 0.02915 0.03142 0.04429 Eigenvalues --- 0.04685 0.04886 0.05170 0.05375 0.05557 Eigenvalues --- 0.05602 0.05940 0.06506 0.06708 0.07224 Eigenvalues --- 0.07282 0.08315 0.08843 0.09642 0.12623 Eigenvalues --- 0.14976 0.15382 0.15822 0.15921 0.15926 Eigenvalues --- 0.15990 0.15998 0.16002 0.16006 0.16009 Eigenvalues --- 0.16014 0.16102 0.16138 0.16793 0.18740 Eigenvalues --- 0.19125 0.19433 0.20990 0.21888 0.21925 Eigenvalues --- 0.22179 0.22843 0.22994 0.23428 0.23689 Eigenvalues --- 0.23959 0.24007 0.24726 0.24895 0.24922 Eigenvalues --- 0.25088 0.25104 0.25237 0.25840 0.26575 Eigenvalues --- 0.27788 0.29172 0.29870 0.30284 0.31258 Eigenvalues --- 0.32474 0.33323 0.33996 0.34449 0.34527 Eigenvalues --- 0.34598 0.34689 0.34814 0.34991 0.35330 Eigenvalues --- 0.35415 0.35460 0.35468 0.35492 0.35502 Eigenvalues --- 0.35681 0.35947 0.35982 0.36302 0.36345 Eigenvalues --- 0.38636 0.39717 0.41054 0.41767 0.42352 Eigenvalues --- 0.43087 0.44336 0.45332 0.45395 0.46547 Eigenvalues --- 0.46701 0.46914 0.47306 0.47498 0.47775 Eigenvalues --- 0.48015 0.48199 0.49599 0.50595 0.51967 Eigenvalues --- 0.52449 0.53630 0.54404 0.55999 0.59187 Eigenvalues --- 0.62966 0.66787 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.27211936D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34350592D-03 Quartic linear search produced a step of -0.89149. Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 -0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 -0.00000 0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.853698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976562 6.690076 2 9 0 -2.017277 10.804804 2.789889 3 9 0 2.371015 9.380277 -0.060158 4 8 0 1.086114 8.435272 4.457243 5 7 0 1.114036 11.201017 5.099611 6 7 0 2.097950 10.929548 5.983433 7 7 0 2.721422 12.601913 4.591105 8 7 0 -0.484287 7.381157 6.490650 9 7 0 3.759687 4.203445 11.983766 10 6 0 3.035320 11.794281 5.636910 11 6 0 1.504540 12.195399 4.278947 12 6 0 -0.112846 10.439033 5.104450 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348770 8.336830 4.372332 15 6 0 -1.355681 7.109369 3.451679 16 6 0 -1.468506 7.891451 5.803968 17 6 0 -2.181131 7.280773 8.049668 18 6 0 -0.860606 7.035203 7.770817 19 6 0 2.978828 4.687707 11.271181 20 6 0 0.126610 6.441836 8.683644 21 6 0 -0.106625 6.377053 10.065285 22 6 0 0.822422 5.801250 10.916237 23 6 0 2.016670 5.281569 10.396191 24 6 0 2.265158 5.349576 9.018677 25 6 0 1.326797 5.924749 8.175835 26 6 0 0.059177 9.650889 2.719802 27 6 0 1.176788 9.302222 1.959865 28 6 0 1.284513 9.731902 0.645655 29 6 0 0.311472 10.509840 0.036800 30 6 0 -0.808048 10.865457 0.782489 31 6 0 -0.913193 10.435051 2.095242 32 1 0 3.978299 11.847474 6.164122 33 1 0 0.877808 12.587138 3.489894 34 1 0 0.930482 8.013150 5.323460 35 1 0 -2.212016 8.965303 4.135447 36 1 0 -2.731221 7.072866 8.956079 37 1 0 -1.014785 6.796904 10.485662 38 1 0 0.635290 5.758281 11.983830 39 1 0 3.189831 4.949236 8.616827 40 1 0 1.514927 5.971695 7.109114 41 1 0 1.957083 8.698094 2.405427 42 1 0 0.430829 10.827307 -0.992943 43 1 0 -1.601442 11.471649 0.359181 44 1 0 -0.937904 11.093214 4.816803 45 1 0 -0.267781 10.114798 6.135104 46 1 0 -0.468130 6.498718 3.631735 47 1 0 -2.243975 6.499165 3.635056 48 1 0 -1.360429 7.415293 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435519 3.911128 5.614117 2.839500 0.000000 6 N 5.901496 5.210506 6.244981 3.094265 1.350156 7 N 7.622766 5.378592 5.668859 4.478063 2.191980 8 N 2.556528 5.269445 7.420398 2.777060 4.368175 9 N 9.351332 12.707424 13.182720 9.039077 10.166468 10 C 7.187352 5.883310 6.222965 4.058813 2.081342 11 C 6.600501 4.068690 5.244379 3.787535 1.347137 12 C 4.086382 3.019576 5.827839 2.423105 1.444258 13 C 4.035699 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006980 5.879843 2.438352 3.846806 15 C 3.717676 3.812075 5.601632 2.954917 5.055369 16 C 1.739097 4.227700 7.165647 2.938621 4.256626 17 C 1.715562 6.333318 9.534108 4.991320 5.910099 18 C 2.544038 6.352749 8.790160 4.090194 5.328091 19 C 8.191612 11.589317 12.279613 8.003523 9.164547 20 C 3.984007 7.639901 9.493464 4.770419 6.039048 21 C 4.701755 8.728514 10.848164 6.091718 7.029833 22 C 6.076025 9.956756 11.648555 6.980417 7.942019 23 C 6.766863 10.229109 11.236556 6.788437 7.994271 24 C 6.296974 9.321833 9.933932 5.631905 7.136072 25 C 4.981517 8.000386 8.992366 4.493171 6.111254 26 C 5.262794 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835975 3.617952 2.350964 4.944110 5.172417 30 C 6.920042 2.344263 3.608636 4.795567 4.737568 31 C 5.599673 1.355821 4.067471 3.684480 3.704402 32 H 7.964630 6.958415 6.885643 4.787619 3.123314 33 H 6.800483 3.471058 5.011636 4.268154 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200984 35 H 2.840241 2.287403 6.227317 3.355911 4.121971 36 H 2.450495 7.242857 10.613646 6.055388 6.833738 37 H 4.426248 8.734597 11.373293 6.590893 7.275826 38 H 6.774121 10.818136 12.696033 8.001190 8.788916 39 H 7.122379 9.764981 9.777252 5.820671 7.467563 40 H 4.923663 7.381809 7.984346 3.644930 5.616460 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869624 4.505945 2.593898 5.987967 6.142121 43 H 7.358557 2.554592 4.508891 5.765124 5.469803 44 H 4.161931 2.314435 6.137414 3.360147 2.074141 45 H 3.484477 3.837618 6.773775 2.732957 2.039984 46 H 4.214187 4.653057 5.476697 2.616750 5.173928 47 H 3.468736 4.393658 6.576744 3.938781 5.960585 48 H 4.611247 3.474216 4.883678 3.353690 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414135 0.000000 9 N 9.165469 11.236712 7.634363 0.000000 10 C 1.321554 1.358127 5.708956 9.921093 0.000000 11 C 2.204493 1.320416 5.658974 11.327897 2.085245 12 C 2.429163 3.602034 3.377887 10.060022 3.468596 13 C 3.304727 4.413364 2.976945 10.026386 4.294692 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934630 3.173096 10.363778 6.782663 16 C 4.688480 6.419890 1.304078 8.895240 5.961916 17 C 5.991111 8.019427 2.306489 7.761468 7.307840 18 C 5.207083 7.343688 1.378451 6.864030 6.510041 19 C 8.227807 10.359746 6.488553 1.162767 9.069267 20 C 5.596148 7.837632 2.462670 5.394483 6.811157 21 C 6.499760 8.758617 3.732140 4.832547 7.669986 22 C 7.229037 9.479584 4.877440 3.510003 8.287620 23 C 7.167894 9.369265 5.090806 2.592461 8.130426 24 C 6.354270 8.509287 4.251787 3.512689 7.318724 25 C 5.518090 7.705828 2.870714 4.835513 6.619412 26 C 4.054978 4.392933 4.434674 11.366154 4.686265 27 C 4.436871 4.494138 5.194004 11.538955 4.815097 28 C 5.530633 5.086084 6.543594 12.854691 5.677267 29 C 6.223351 5.561144 7.216237 13.942411 6.358488 30 C 5.958082 5.475216 6.695392 13.809968 6.260958 31 C 4.942624 4.912743 5.369342 12.587757 5.475552 32 H 2.100226 2.150186 6.322127 9.609747 1.081661 33 H 3.233278 2.147509 6.161337 12.277515 3.145338 34 H 3.209972 4.980016 1.939927 8.177893 4.338842 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857952 8.908124 3.349940 7.715722 8.158532 37 H 6.858421 9.077620 4.072211 5.636127 8.055280 38 H 8.055193 10.287839 5.836284 3.489896 9.081676 39 H 6.625035 8.659636 4.892240 3.495314 7.467156 40 H 5.117360 7.194149 2.523080 5.650477 6.195280 41 H 4.219165 4.538855 4.937981 10.732932 4.603417 42 H 7.173532 6.291076 8.289605 14.944960 7.188418 43 H 6.753635 6.154172 7.454869 14.720716 7.032643 44 H 3.256412 3.964566 4.097182 10.995528 4.117109 45 H 2.506691 4.183898 2.765155 9.239667 3.738895 46 H 5.634493 6.952886 2.992049 9.638420 6.658670 47 H 6.632909 7.925448 3.468260 10.536377 7.740584 48 H 6.093627 6.953547 4.180962 11.328245 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523559 1.504088 2.481460 17 C 7.208055 4.788185 4.820244 3.915466 4.674638 18 C 6.664435 4.388019 4.275554 3.671816 4.348051 19 C 10.364859 8.981357 8.941571 8.924031 9.262668 20 C 7.375875 5.370805 5.290337 4.935094 5.478708 21 C 8.362458 6.411677 6.534256 6.147631 6.770244 22 C 9.241431 7.494039 7.602554 7.346151 7.885108 23 C 9.245756 7.690044 7.640432 7.546368 7.933463 24 C 8.361153 6.846798 6.609632 6.600961 6.870139 25 C 7.385011 5.646657 5.353192 5.238647 5.560275 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722370 3.583840 2.533580 3.623593 3.667085 28 C 4.395229 4.725833 3.809248 4.771638 4.660694 29 C 4.718085 5.085877 4.353233 5.125937 5.099412 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626674 7.632714 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348765 2.649793 1.923948 2.490864 3.089809 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127581 5.746478 5.879529 4.951717 5.673787 37 H 8.603143 6.560186 6.823110 6.313139 7.049167 38 H 10.077565 8.354341 8.563918 8.277700 8.864931 39 H 8.611869 7.306321 6.952709 7.077459 7.211560 40 H 6.836991 5.159983 4.636946 4.613523 4.786598 41 H 3.993246 3.821021 2.723372 3.863664 3.820091 42 H 5.551338 6.133885 5.437069 6.177025 6.063773 43 H 5.053266 5.079350 4.700523 5.098659 5.352890 44 H 2.733064 1.091520 2.188688 2.822059 4.231917 45 H 3.303837 1.091503 2.178040 2.727100 4.173356 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943479 3.764160 2.453807 2.424596 25 C 4.160215 3.763014 2.486339 3.720303 1.402033 26 C 3.865426 6.248512 5.761994 10.309396 6.772738 27 C 4.874935 7.242070 6.561823 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883451 8.762108 29 C 6.579097 8.991440 8.559316 12.931487 9.557758 30 C 5.873344 8.218711 7.969337 12.748243 9.103310 31 C 4.531327 6.856553 6.616183 11.505549 7.773930 32 H 6.741477 7.896114 7.011022 8.851173 7.099607 33 H 5.736689 7.635846 7.223044 11.285554 8.081093 34 H 2.449661 4.201276 3.186524 7.115454 3.795533 35 H 2.118945 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829302 2.743822 2.729641 4.584179 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032265 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784108 6.917900 42 H 7.643607 10.058283 9.635940 13.949758 10.628322 43 H 6.517760 8.777418 8.669673 13.640839 9.878353 44 H 3.392243 5.150896 5.019922 9.901025 6.141739 45 H 2.548463 3.918949 3.537076 8.146968 4.487901 46 H 2.767500 4.802511 4.192118 8.574522 5.087115 47 H 2.691467 4.483710 4.393809 9.427060 5.577741 48 H 3.436175 5.707919 5.404757 10.243024 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043732 9.087564 9.047082 7.939993 6.727502 27 C 8.712152 9.622837 9.383104 8.163014 7.075882 28 C 10.095529 11.006744 10.743113 9.501260 8.437998 29 C 10.854734 11.865667 11.728576 10.541316 9.396693 30 C 10.334799 11.445413 11.470924 10.378070 9.144929 31 C 8.979949 10.114071 10.200403 9.159581 7.895188 32 H 7.863280 8.312580 8.054161 7.301097 6.793830 33 H 9.097803 10.059916 10.117572 9.212735 8.157638 34 H 5.122237 6.015259 5.862929 4.746643 3.557320 35 H 6.804020 8.074538 8.405271 7.547483 6.171944 36 H 2.933087 4.252953 5.274954 5.285589 4.288877 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265564 9.061626 8.690714 7.419068 6.433220 42 H 11.932226 12.932253 12.766459 11.558670 10.435723 43 H 11.063356 12.226201 12.334885 11.287925 10.022114 44 H 7.104911 8.264788 8.581042 7.804148 6.566962 45 H 5.426144 6.531040 6.836350 6.118670 4.925827 46 H 6.444848 7.430745 7.308457 6.149028 4.919354 47 H 6.777243 7.931297 8.083846 7.115983 5.805087 48 H 7.833631 8.935937 8.936112 7.822004 6.540064 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657080 6.495045 7.264913 7.268800 33 H 3.144003 3.636077 4.050615 4.069369 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343094 9.152532 10.522677 11.167972 10.523661 38 H 10.065115 10.645779 12.031848 12.861326 12.395020 39 H 8.165871 8.204631 9.489137 10.621777 10.600074 40 H 5.909462 6.141784 7.481213 8.488857 8.328944 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655207 4.737290 5.442467 5.225147 47 H 4.009435 4.729167 5.642459 5.963496 5.409579 48 H 2.667161 3.192810 3.930580 4.238959 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969703 4.928093 0.000000 35 H 2.830112 7.123372 4.804314 3.491885 0.000000 36 H 7.853699 8.695376 8.562211 5.242912 5.204746 37 H 9.145796 8.313535 9.276287 5.649040 6.816197 38 H 11.047812 9.062173 10.901332 7.037905 8.943671 39 H 9.458332 7.363636 9.485169 5.033736 8.086501 40 H 7.138363 6.440962 7.567612 2.774468 5.629785 41 H 3.369232 5.303932 4.179182 3.168276 4.521698 42 H 3.390745 8.052879 4.836592 6.932970 6.062349 43 H 2.135914 8.060527 4.146367 6.558652 4.573265 44 H 2.800122 5.152983 2.699872 3.637906 2.572082 45 H 4.103608 4.586087 3.797627 2.551769 3.016623 46 H 4.248954 7.402224 6.237029 2.666750 3.062500 47 H 4.430938 8.585877 6.843247 3.901286 2.516595 48 H 3.068137 7.892708 5.739317 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315585 0.000000 38 H 4.714744 2.458860 0.000000 39 H 6.299505 4.958349 4.303132 0.000000 40 H 4.759583 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816844 10.106208 7.359015 5.454670 42 H 11.094027 12.251218 13.933179 11.597909 9.507658 43 H 9.722774 11.168842 13.144505 11.562305 9.247856 44 H 6.042581 7.113378 9.072085 8.320267 6.123808 45 H 4.824914 5.522119 7.348631 6.693061 4.614330 46 H 5.813765 6.882156 8.457144 6.374380 4.037628 47 H 5.373995 6.966373 8.862342 7.533032 5.145546 48 H 6.704000 8.113987 9.926097 8.087161 5.701083 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496105 6.397848 6.060037 4.768068 4.402617 47 H 4.898589 6.877919 5.989141 4.920125 4.819584 48 H 3.556891 5.136202 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716322311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000023 0.000014 -0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000072 -0.000000819 -0.000000688 2 9 0.000000048 -0.000000005 -0.000000040 3 9 0.000000769 0.000001229 0.000000488 4 8 0.000000177 0.000000297 0.000000101 5 7 -0.000000440 0.000000287 0.000000427 6 7 -0.000000457 0.000000180 0.000000823 7 7 -0.000000783 0.000000491 0.000000976 8 7 0.000000060 -0.000000345 -0.000000270 9 7 -0.000000317 -0.000000413 -0.000000076 10 6 -0.000000568 0.000000481 0.000000973 11 6 -0.000000344 0.000000499 0.000000723 12 6 -0.000000344 -0.000000067 0.000000205 13 6 0.000000116 0.000000096 0.000000033 14 6 0.000000253 -0.000000119 -0.000000297 15 6 0.000000563 -0.000000007 -0.000000521 16 6 -0.000000078 -0.000000328 -0.000000486 17 6 -0.000000143 -0.000000822 -0.000000605 18 6 -0.000000135 -0.000000623 -0.000000336 19 6 -0.000000229 -0.000000474 -0.000000073 20 6 -0.000000164 -0.000000518 -0.000000421 21 6 -0.000000427 -0.000000831 -0.000000460 22 6 -0.000000504 -0.000000722 -0.000000310 23 6 -0.000000265 -0.000000456 -0.000000285 24 6 -0.000000055 -0.000000194 -0.000000247 25 6 -0.000000007 -0.000000183 -0.000000180 26 6 0.000000260 0.000000383 0.000000122 27 6 0.000000457 0.000000694 0.000000253 28 6 0.000000612 0.000000912 0.000000339 29 6 0.000000563 0.000000842 0.000000311 30 6 0.000000380 0.000000519 0.000000166 31 6 0.000000217 0.000000298 0.000000083 32 1 -0.000000711 0.000000537 0.000001146 33 1 -0.000000353 0.000000363 0.000000785 34 1 0.000000122 0.000000141 0.000000029 35 1 0.000000171 -0.000000227 -0.000000344 36 1 -0.000000336 -0.000001079 -0.000000742 37 1 -0.000000558 -0.000001024 -0.000000489 38 1 -0.000000610 -0.000000967 -0.000000352 39 1 0.000000114 0.000000015 -0.000000066 40 1 0.000000182 -0.000000055 -0.000000202 41 1 0.000000488 0.000000767 0.000000306 42 1 0.000000682 0.000001020 0.000000380 43 1 0.000000341 0.000000444 0.000000131 44 1 -0.000000330 -0.000000113 0.000000181 45 1 -0.000000408 -0.000000239 0.000000171 46 1 0.000000675 0.000000143 -0.000000456 47 1 0.000000674 -0.000000180 -0.000000747 48 1 0.000000713 0.000000171 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000484 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 0.000000025 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 58 DE= -7.19D-11 DEPred=-4.85D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00239 0.00303 0.00357 0.00704 Eigenvalues --- 0.00818 0.00961 0.01387 0.01551 0.01629 Eigenvalues --- 0.01794 0.01874 0.02020 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02168 0.02174 0.02185 Eigenvalues --- 0.02194 0.02203 0.02208 0.02226 0.02232 Eigenvalues --- 0.02240 0.02251 0.02261 0.02268 0.02383 Eigenvalues --- 0.02432 0.02478 0.02914 0.03145 0.04470 Eigenvalues --- 0.04700 0.04865 0.05169 0.05387 0.05552 Eigenvalues --- 0.05608 0.05948 0.06510 0.06715 0.07263 Eigenvalues --- 0.07326 0.08316 0.08834 0.09662 0.12634 Eigenvalues --- 0.14932 0.15383 0.15848 0.15921 0.15945 Eigenvalues --- 0.15991 0.15998 0.16002 0.16006 0.16010 Eigenvalues --- 0.16014 0.16104 0.16140 0.16793 0.18750 Eigenvalues --- 0.19084 0.19753 0.20948 0.21816 0.22022 Eigenvalues --- 0.22217 0.22756 0.22967 0.23427 0.23689 Eigenvalues --- 0.24001 0.24358 0.24747 0.24899 0.24910 Eigenvalues --- 0.25085 0.25110 0.25252 0.25846 0.26651 Eigenvalues --- 0.27845 0.29159 0.29935 0.30325 0.31391 Eigenvalues --- 0.32622 0.33335 0.33851 0.34452 0.34526 Eigenvalues --- 0.34609 0.34700 0.34811 0.35040 0.35330 Eigenvalues --- 0.35415 0.35460 0.35469 0.35493 0.35506 Eigenvalues --- 0.35686 0.35941 0.35984 0.36266 0.36337 Eigenvalues --- 0.38644 0.39705 0.41160 0.41810 0.42350 Eigenvalues --- 0.43152 0.44356 0.45387 0.45712 0.46541 Eigenvalues --- 0.46782 0.46917 0.47274 0.47529 0.47785 Eigenvalues --- 0.48035 0.48186 0.49722 0.50552 0.52271 Eigenvalues --- 0.52648 0.53547 0.54436 0.55950 0.59204 Eigenvalues --- 0.62998 0.66790 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.89484542D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81393 0.18607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 -0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 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-0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 -0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.673424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976561 6.690077 2 9 0 -2.017277 10.804804 2.789888 3 9 0 2.371014 9.380274 -0.060159 4 8 0 1.086113 8.435271 4.457242 5 7 0 1.114039 11.201015 5.099611 6 7 0 2.097950 10.929547 5.983435 7 7 0 2.721428 12.601907 4.591104 8 7 0 -0.484287 7.381159 6.490651 9 7 0 3.759689 4.203447 11.983765 10 6 0 3.035322 11.794278 5.636912 11 6 0 1.504546 12.195395 4.278944 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348772 8.336831 4.372333 15 6 0 -1.355685 7.109371 3.451680 16 6 0 -1.468507 7.891453 5.803969 17 6 0 -2.181131 7.280773 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978830 4.687709 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106630 6.377042 10.065284 22 6 0 0.822417 5.801239 10.916236 23 6 0 2.016671 5.281571 10.396191 24 6 0 2.265165 5.349590 9.018679 25 6 0 1.326802 5.924762 8.175837 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176787 9.302220 1.959864 28 6 0 1.284512 9.731900 0.645654 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435051 2.095242 32 1 0 3.978300 11.847472 6.164127 33 1 0 0.877816 12.587132 3.489890 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965307 4.135450 36 1 0 -2.731222 7.072867 8.956079 37 1 0 -1.014796 6.796882 10.485661 38 1 0 0.635281 5.758261 11.983828 39 1 0 3.189842 4.949260 8.616829 40 1 0 1.514937 5.971718 7.109117 41 1 0 1.957082 8.698092 2.405426 42 1 0 0.430828 10.827305 -0.992944 43 1 0 -1.601442 11.471649 0.359181 44 1 0 -0.937902 11.093216 4.816801 45 1 0 -0.267781 10.114799 6.135103 46 1 0 -0.468135 6.498719 3.631733 47 1 0 -2.243980 6.499167 3.635059 48 1 0 -1.360436 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435521 3.911130 5.614117 2.839499 0.000000 6 N 5.901497 5.210508 6.244985 3.094267 1.350156 7 N 7.622768 5.378594 5.668858 4.478061 2.191980 8 N 2.556527 5.269445 7.420399 2.777060 4.368174 9 N 9.351332 12.707424 13.182719 9.039076 10.166465 10 C 7.187353 5.883312 6.222969 4.058813 2.081342 11 C 6.600503 4.068693 5.244377 3.787533 1.347137 12 C 4.086385 3.019577 5.827838 2.423105 1.444259 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717674 3.812073 5.601633 2.954919 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333319 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790161 4.090194 5.328091 19 C 8.191612 11.589317 12.279612 8.003522 9.164545 20 C 3.984007 7.639901 9.493464 4.770419 6.039047 21 C 4.701755 8.728518 10.848167 6.091722 7.029841 22 C 6.076025 9.956759 11.648558 6.980420 7.942024 23 C 6.766863 10.229109 11.236556 6.788437 7.994268 24 C 6.296974 9.321829 9.933928 5.631900 7.136061 25 C 4.981517 8.000382 8.992362 4.493165 6.111242 26 C 5.262795 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645132 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920043 2.344263 3.608636 4.795567 4.737569 31 C 5.599674 1.355821 4.067471 3.684480 3.704404 32 H 7.964630 6.958418 6.885649 4.787621 3.123314 33 H 6.800487 3.471060 5.011629 4.268150 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613647 6.055388 6.833739 37 H 4.426248 8.734605 11.373299 6.590900 7.275841 38 H 6.774121 10.818142 12.696038 8.001195 8.788926 39 H 7.122380 9.764975 9.777244 5.820663 7.467545 40 H 4.923664 7.381802 7.984338 3.644918 5.616439 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142122 43 H 7.358558 2.554592 4.508891 5.765124 5.469804 44 H 4.161936 2.314435 6.137413 3.360147 2.074141 45 H 3.484479 3.837617 6.773775 2.732958 2.039984 46 H 4.214186 4.653055 5.476696 2.616752 5.173928 47 H 3.468732 4.393657 6.576745 3.938782 5.960585 48 H 4.611244 3.474213 4.883681 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165466 11.236706 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921088 0.000000 11 C 2.204493 1.320416 5.658973 11.327893 2.085245 12 C 2.429163 3.602034 3.377887 10.060022 3.468596 13 C 3.304728 4.413363 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934630 3.173097 10.363780 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961915 17 C 5.991110 8.019427 2.306489 7.761469 7.307839 18 C 5.207082 7.343686 1.378452 6.864030 6.510039 19 C 8.227803 10.359740 6.488553 1.162767 9.069262 20 C 5.596146 7.837629 2.462670 5.394484 6.811153 21 C 6.499767 8.758625 3.732141 4.832547 7.669993 22 C 7.229042 9.479590 4.877441 3.510004 8.287625 23 C 7.167890 9.369260 5.090806 2.592462 8.130421 24 C 6.354257 8.509271 4.251786 3.512689 7.318709 25 C 5.518076 7.705813 2.870712 4.835513 6.619396 26 C 4.054981 4.392934 4.434674 11.366154 4.686267 27 C 4.436875 4.494138 5.194004 11.538955 4.815100 28 C 5.530638 5.086084 6.543594 12.854690 5.677271 29 C 6.223355 5.561145 7.216237 13.942410 6.358492 30 C 5.958085 5.475218 6.695392 13.809967 6.260961 31 C 4.942627 4.912745 5.369342 12.587757 5.475555 32 H 2.100226 2.150186 6.322124 9.609740 1.081661 33 H 3.233278 2.147509 6.161336 12.277512 3.145338 34 H 3.209972 4.980013 1.939927 8.177893 4.338841 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857951 8.908125 3.349940 7.715723 8.158531 37 H 6.858436 9.077636 4.072214 5.636127 8.055296 38 H 8.055204 10.287850 5.836285 3.489896 9.081688 39 H 6.625015 8.659612 4.892238 3.495314 7.467132 40 H 5.117336 7.194124 2.523078 5.650477 6.195254 41 H 4.219169 4.538853 4.937981 10.732931 4.603420 42 H 7.173536 6.291077 8.289605 14.944959 7.188422 43 H 6.753637 6.154175 7.454869 14.720715 7.032647 44 H 3.256412 3.964566 4.097183 10.995528 4.117108 45 H 2.506691 4.183898 2.765155 9.239667 3.738895 46 H 5.634495 6.952885 2.992052 9.638424 6.658672 47 H 6.632910 7.925448 3.468260 10.536379 7.740585 48 H 6.093631 6.953548 4.180964 11.328248 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208056 4.788187 4.820245 3.915466 4.674638 18 C 6.664435 4.388020 4.275554 3.671816 4.348052 19 C 10.364856 8.981356 8.941571 8.924031 9.262671 20 C 7.375873 5.370805 5.290337 4.935094 5.478709 21 C 8.362466 6.411684 6.534260 6.147632 6.770244 22 C 9.241437 7.494045 7.602558 7.346152 7.885109 23 C 9.245752 7.690044 7.640431 7.546369 7.933466 24 C 8.361140 6.846791 6.609628 6.600960 6.870143 25 C 7.384998 5.646649 5.353186 5.238646 5.560279 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722368 3.583840 2.533580 3.623593 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640330 31 C 3.703084 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878674 5.915730 34 H 4.348762 2.649793 1.923948 2.490864 3.089811 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127583 5.746480 5.879530 4.951717 5.673786 37 H 8.603159 6.560200 6.823118 6.313142 7.049166 38 H 10.077576 8.354350 8.563924 8.277702 8.864931 39 H 8.611849 7.306310 6.952701 7.077458 7.211565 40 H 6.836968 5.159968 4.636936 4.613521 4.786604 41 H 3.993242 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053268 5.079350 4.700523 5.098658 5.352888 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221517 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883451 8.762108 29 C 6.579097 8.991441 8.559317 12.931487 9.557758 30 C 5.873344 8.218711 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505549 7.773930 32 H 6.741476 7.896112 7.011019 8.851166 7.099603 33 H 5.736689 7.635849 7.223044 11.285550 8.081092 34 H 2.449661 4.201276 3.186524 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214828 6.607069 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162435 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032267 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784107 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517760 8.777419 8.669674 13.640839 9.878353 44 H 3.392245 5.150899 5.019925 9.901026 6.141741 45 H 2.548463 3.918951 3.537077 8.146968 4.487901 46 H 2.767501 4.802512 4.192121 8.574526 5.087118 47 H 2.691466 4.483708 4.393809 9.427061 5.577741 48 H 3.436175 5.707918 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087568 9.047081 7.939988 6.727497 27 C 8.712156 9.622840 9.383104 8.163009 7.075878 28 C 10.095533 11.006747 10.743112 9.501256 8.437994 29 C 10.854738 11.865670 11.728576 10.541312 9.396689 30 C 10.334803 11.445416 11.470924 10.378066 9.144925 31 C 8.979953 10.114074 10.200403 9.159577 7.895183 32 H 7.863287 8.312585 8.054155 7.301080 6.793813 33 H 9.097811 10.059922 10.117569 9.212723 8.157626 34 H 5.122240 6.015262 5.862929 4.746638 3.557315 35 H 6.804021 8.074538 8.405271 7.547482 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288879 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690713 7.419063 6.433214 42 H 11.932230 12.932256 12.766458 11.558666 10.435719 43 H 11.063360 12.226204 12.334885 11.287921 10.022110 44 H 7.104919 8.264795 8.581043 7.804143 6.566956 45 H 5.426152 6.531046 6.836350 6.118663 4.925820 46 H 6.444849 7.430747 7.308461 6.149034 4.919361 47 H 6.777240 7.931295 8.083848 7.115988 5.805092 48 H 7.833632 8.935938 8.936115 7.822008 6.540068 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657085 6.495051 7.264918 7.268804 33 H 3.144000 3.636071 4.050609 4.069365 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343102 9.152539 10.522684 11.167979 10.523668 38 H 10.065120 10.645785 12.031853 12.861332 12.395025 39 H 8.165864 8.204623 9.489129 10.621769 10.600066 40 H 5.909453 6.141775 7.481205 8.488849 8.328936 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655206 4.737288 5.442465 5.225144 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667162 3.192812 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969702 4.928090 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853700 8.695374 8.562214 5.242912 5.204745 37 H 9.145804 8.313550 9.276303 5.649046 6.816200 38 H 11.047818 9.062184 10.901344 7.037909 8.943673 39 H 9.458325 7.363609 9.485150 5.033728 8.086499 40 H 7.138355 6.440935 7.567591 2.774456 5.629782 41 H 3.369232 5.303936 4.179176 3.168277 4.521699 42 H 3.390745 8.052885 4.836589 6.932971 6.062350 43 H 2.135914 8.060531 4.146368 6.558652 4.573266 44 H 2.800121 5.152982 2.699873 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248952 7.402227 6.237026 2.666753 3.062500 47 H 4.430937 8.585878 6.843245 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315579 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299508 4.958348 4.303132 0.000000 40 H 4.759586 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816850 10.106213 7.359006 5.454660 42 H 11.094027 12.251225 13.933184 11.597902 9.507650 43 H 9.722775 11.168849 13.144511 11.562298 9.247849 44 H 6.042584 7.113393 9.072095 8.320257 6.123795 45 H 4.824915 5.522134 7.348641 6.693050 4.614316 46 H 5.813766 6.882156 8.457145 6.374387 4.037637 47 H 5.373993 6.966367 8.862338 7.533039 5.145555 48 H 6.703999 8.113987 9.926097 8.087166 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397846 6.060035 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920125 4.819583 48 H 3.556894 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716451679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000005 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3625 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 -0.000000787 -0.000000632 2 9 0.000000050 -0.000000011 -0.000000049 3 9 0.000000790 0.000001220 0.000000475 4 8 0.000000204 0.000000288 0.000000098 5 7 -0.000000483 0.000000193 0.000000549 6 7 -0.000000500 0.000000209 0.000000677 7 7 -0.000000576 0.000000571 0.000001072 8 7 0.000000062 -0.000000316 -0.000000354 9 7 -0.000000326 -0.000000404 -0.000000082 10 6 -0.000000611 0.000000497 0.000000924 11 6 -0.000000387 0.000000368 0.000000789 12 6 -0.000000309 -0.000000027 0.000000206 13 6 0.000000094 0.000000131 0.000000034 14 6 0.000000206 -0.000000145 -0.000000310 15 6 0.000000581 0.000000024 -0.000000510 16 6 0.000000042 -0.000000357 -0.000000398 17 6 -0.000000256 -0.000000846 -0.000000631 18 6 -0.000000142 -0.000000564 -0.000000412 19 6 -0.000000363 -0.000000392 -0.000000205 20 6 -0.000000169 -0.000000542 -0.000000360 21 6 -0.000000398 -0.000000794 -0.000000386 22 6 -0.000000394 -0.000000781 -0.000000343 23 6 -0.000000244 -0.000000477 -0.000000198 24 6 -0.000000030 -0.000000221 -0.000000119 25 6 0.000000021 -0.000000253 -0.000000237 26 6 0.000000258 0.000000377 0.000000129 27 6 0.000000456 0.000000696 0.000000264 28 6 0.000000593 0.000000926 0.000000352 29 6 0.000000566 0.000000835 0.000000306 30 6 0.000000378 0.000000522 0.000000170 31 6 0.000000224 0.000000305 0.000000092 32 1 -0.000000726 0.000000537 0.000001128 33 1 -0.000000409 0.000000407 0.000000715 34 1 0.000000112 0.000000116 0.000000036 35 1 0.000000151 -0.000000249 -0.000000364 36 1 -0.000000332 -0.000001087 -0.000000753 37 1 -0.000000531 -0.000001013 -0.000000496 38 1 -0.000000607 -0.000000943 -0.000000391 39 1 0.000000090 0.000000012 -0.000000073 40 1 0.000000171 -0.000000054 -0.000000205 41 1 0.000000488 0.000000763 0.000000302 42 1 0.000000683 0.000001020 0.000000374 43 1 0.000000338 0.000000446 0.000000129 44 1 -0.000000355 -0.000000125 0.000000194 45 1 -0.000000389 -0.000000210 0.000000148 46 1 0.000000684 0.000000136 -0.000000447 47 1 0.000000678 -0.000000175 -0.000000752 48 1 0.000000716 0.000000173 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 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 59 DE= 4.00D-11 DEPred=-2.67D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00258 0.00307 0.00360 0.00693 Eigenvalues --- 0.00810 0.00962 0.01395 0.01538 0.01625 Eigenvalues --- 0.01794 0.01874 0.02019 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02185 Eigenvalues --- 0.02193 0.02203 0.02208 0.02226 0.02231 Eigenvalues --- 0.02241 0.02251 0.02262 0.02267 0.02383 Eigenvalues --- 0.02431 0.02479 0.02914 0.03143 0.04444 Eigenvalues --- 0.04690 0.04865 0.05168 0.05378 0.05555 Eigenvalues --- 0.05605 0.05941 0.06505 0.06709 0.07224 Eigenvalues --- 0.07292 0.08313 0.08845 0.09659 0.12622 Eigenvalues --- 0.14944 0.15378 0.15837 0.15915 0.15927 Eigenvalues --- 0.15990 0.15998 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16103 0.16136 0.16799 0.18732 Eigenvalues --- 0.19110 0.19582 0.20980 0.21920 0.22004 Eigenvalues --- 0.22209 0.22844 0.22975 0.23423 0.23696 Eigenvalues --- 0.24000 0.24150 0.24733 0.24891 0.24915 Eigenvalues --- 0.25069 0.25103 0.25244 0.25840 0.26591 Eigenvalues --- 0.27769 0.29166 0.29899 0.30297 0.31354 Eigenvalues --- 0.32573 0.33310 0.33903 0.34451 0.34526 Eigenvalues --- 0.34602 0.34700 0.34812 0.35021 0.35331 Eigenvalues --- 0.35415 0.35462 0.35468 0.35492 0.35502 Eigenvalues --- 0.35685 0.35944 0.35984 0.36265 0.36360 Eigenvalues --- 0.38639 0.39686 0.41127 0.41811 0.42349 Eigenvalues --- 0.43128 0.44341 0.45389 0.45529 0.46530 Eigenvalues --- 0.46729 0.46914 0.47326 0.47529 0.47726 Eigenvalues --- 0.48022 0.48187 0.49628 0.50601 0.52251 Eigenvalues --- 0.52400 0.53592 0.54450 0.55989 0.59162 Eigenvalues --- 0.62958 0.66744 1.26094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.24879210D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41317848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 -0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.405582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976566 6.690077 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380283 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114032 11.201019 5.099612 6 7 0 2.097946 10.929552 5.983434 7 7 0 2.721414 12.601920 4.591108 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759684 4.203436 11.983764 10 6 0 3.035314 11.794289 5.636912 11 6 0 1.504533 12.195403 4.278949 12 6 0 -0.112848 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109366 3.451678 16 6 0 -1.468505 7.891449 5.803967 17 6 0 -2.181128 7.280779 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978826 4.687700 11.271180 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106616 6.377068 10.065287 22 6 0 0.822429 5.801263 10.916239 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265150 5.349557 9.018674 25 6 0 1.326789 5.924731 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302224 1.959865 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311474 10.509842 0.036800 30 6 0 -0.808047 10.865456 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978292 11.847485 6.164126 33 1 0 0.877801 12.587141 3.489896 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135445 36 1 0 -2.731217 7.072875 8.956082 37 1 0 -1.014770 6.796932 10.485665 38 1 0 0.635304 5.758307 11.983833 39 1 0 3.189816 4.949203 8.616822 40 1 0 1.514913 5.971666 7.109110 41 1 0 1.957087 8.698098 2.405428 42 1 0 0.430831 10.827309 -0.992942 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267783 10.114797 6.135104 46 1 0 -0.468126 6.498716 3.631734 47 1 0 -2.243970 6.499160 3.635055 48 1 0 -1.360425 7.415290 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911128 5.614116 2.839501 0.000000 6 N 5.901490 5.210506 6.244980 3.094266 1.350156 7 N 7.622759 5.378591 5.668860 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166474 10 C 7.187346 5.883309 6.222965 4.058815 2.081342 11 C 6.600493 4.068690 5.244380 3.787537 1.347138 12 C 4.086376 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544037 6.352748 8.790161 4.090193 5.328089 19 C 8.191612 11.589318 12.279615 8.003524 9.164553 20 C 3.984007 7.639900 9.493464 4.770419 6.039048 21 C 4.701756 8.728509 10.848160 6.091713 7.029823 22 C 6.076025 9.956752 11.648552 6.980413 7.942011 23 C 6.766862 10.229110 11.236557 6.788438 7.994274 24 C 6.296973 9.321838 9.933938 5.631911 7.136087 25 C 4.981516 8.000391 8.992372 4.493178 6.111268 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964624 6.958415 6.885643 4.787621 3.123314 33 H 6.800475 3.471057 5.011637 4.268156 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734587 11.373285 6.590884 7.275805 38 H 6.774122 10.818130 12.696027 8.001184 8.788902 39 H 7.122378 9.764989 9.777262 5.820682 7.467587 40 H 4.923662 7.381818 7.984357 3.644945 5.616486 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161923 2.314435 6.137414 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474216 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414139 0.000000 9 N 9.165477 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921103 0.000000 11 C 2.204493 1.320416 5.658977 11.327904 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413365 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991105 8.019420 2.306489 7.761468 7.307834 18 C 5.207082 7.343686 1.378451 6.864030 6.510040 19 C 8.227814 10.359754 6.488553 1.162767 9.069276 20 C 5.596149 7.837633 2.462670 5.394483 6.811158 21 C 6.499748 8.758606 3.732139 4.832547 7.669975 22 C 7.229028 9.479576 4.877439 3.510004 8.287612 23 C 7.167899 9.369271 5.090806 2.592462 8.130433 24 C 6.354289 8.509307 4.251788 3.512689 7.318746 25 C 5.518108 7.705847 2.870715 4.835513 6.619432 26 C 4.054978 4.392934 4.434675 11.366156 4.686265 27 C 4.436871 4.494140 5.194004 11.538957 4.815098 28 C 5.530633 5.086085 6.543594 12.854693 5.677267 29 C 6.223351 5.561144 7.216237 13.942412 6.358488 30 C 5.958082 5.475216 6.695392 13.809969 6.260957 31 C 4.942624 4.912743 5.369343 12.587758 5.475552 32 H 2.100226 2.150186 6.322131 9.609759 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857945 8.908115 3.349940 7.715720 8.158524 37 H 6.858398 9.077596 4.072209 5.636128 8.055256 38 H 8.055178 10.287822 5.836283 3.489896 9.081659 39 H 6.625065 8.659669 4.892241 3.495313 7.467191 40 H 5.117392 7.194181 2.523083 5.650477 6.195314 41 H 4.219165 4.538856 4.937982 10.732934 4.603418 42 H 7.173531 6.291076 8.289605 14.944961 7.188418 43 H 6.753634 6.154171 7.454869 14.720717 7.032643 44 H 3.256412 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738895 46 H 5.634494 6.952889 2.992047 9.638418 6.658673 47 H 6.632909 7.925450 3.468257 10.536373 7.740585 48 H 6.093629 6.953549 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674642 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364866 8.981359 8.941572 8.924030 9.262666 20 C 7.375876 5.370804 5.290337 4.935094 5.478707 21 C 8.362448 6.411668 6.534250 6.147629 6.770246 22 C 9.241424 7.494033 7.602550 7.346150 7.885109 23 C 9.245760 7.690046 7.640432 7.546368 7.933462 24 C 8.361169 6.846808 6.609638 6.600962 6.870135 25 C 7.385026 5.646667 5.353198 5.238648 5.560271 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718086 5.085877 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879527 4.951718 5.673791 37 H 8.603121 6.560169 6.823100 6.313136 7.049170 38 H 10.077550 8.354330 8.563912 8.277698 8.864933 39 H 8.611895 7.306338 6.952719 7.077461 7.211555 40 H 6.837018 5.160002 4.636958 4.613526 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133885 5.437070 6.177025 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969336 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741478 7.896108 7.011021 8.851183 7.099610 33 H 5.736688 7.635840 7.223042 11.285559 8.081093 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392242 5.150889 5.019920 9.901028 6.141738 45 H 2.548462 3.918942 3.537073 8.146970 4.487900 46 H 2.767501 4.802515 4.192120 8.574520 5.087115 47 H 2.691467 4.483714 4.393810 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.939998 6.727508 27 C 8.712148 9.622833 9.383105 8.163020 7.075888 28 C 10.095525 11.006741 10.743113 9.501266 8.438004 29 C 10.854730 11.865664 11.728577 10.541321 9.396698 30 C 10.334794 11.445410 11.470925 10.378075 9.144934 31 C 8.979944 10.114067 10.200404 9.159586 7.895193 32 H 7.863268 8.312571 8.054169 7.301122 6.793853 33 H 9.097793 10.059909 10.117576 9.212749 8.157652 34 H 5.122232 6.015255 5.862930 4.746649 3.557327 35 H 6.804018 8.074536 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690715 7.419074 6.433226 42 H 11.932222 12.932250 12.766460 11.558675 10.435729 43 H 11.063351 12.226197 12.334886 11.287930 10.022118 44 H 7.104902 8.264782 8.581044 7.804157 6.566971 45 H 5.426134 6.531033 6.836352 6.118680 4.925838 46 H 6.444850 7.430746 7.308456 6.149023 4.919350 47 H 6.777246 7.931299 8.083843 7.115975 5.805079 48 H 7.833632 8.935937 8.936111 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657081 6.495045 7.264913 7.268799 33 H 3.144004 3.636079 4.050616 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343085 9.152523 10.522668 11.167963 10.523652 38 H 10.065108 10.645773 12.031842 12.861320 12.395014 39 H 8.165881 8.204641 9.489146 10.621786 10.600082 40 H 5.909473 6.141796 7.481224 8.488867 8.328953 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969706 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695368 8.562203 5.242910 5.204746 37 H 9.145787 8.313510 9.276266 5.649031 6.816194 38 H 11.047806 9.062155 10.901318 7.037899 8.943669 39 H 9.458341 7.363675 9.485193 5.033745 8.086504 40 H 7.138372 6.440999 7.567636 2.774484 5.629788 41 H 3.369232 5.303933 4.179184 3.168276 4.521699 42 H 3.390745 8.052879 4.836593 6.932970 6.062349 43 H 2.135914 8.060526 4.146367 6.558652 4.573265 44 H 2.800122 5.152982 2.699871 3.637907 2.572081 45 H 4.103608 4.586088 3.797627 2.551769 3.016623 46 H 4.248954 7.402227 6.237031 2.666750 3.062500 47 H 4.430938 8.585879 6.843247 3.901286 2.516596 48 H 3.068137 7.892710 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315591 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816835 10.106202 7.359025 5.454683 42 H 11.094026 12.251209 13.933173 11.597918 9.507668 43 H 9.722772 11.168833 13.144499 11.562313 9.247865 44 H 6.042573 7.113361 9.072074 8.320282 6.123824 45 H 4.824905 5.522101 7.348620 6.693077 4.614350 46 H 5.813770 6.882160 8.457146 6.374373 4.037619 47 H 5.374000 6.966380 8.862346 7.533021 5.145533 48 H 6.704003 8.113989 9.926098 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556893 5.136203 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715694426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000000783 -0.000000627 2 9 0.000000048 -0.000000005 -0.000000047 3 9 0.000000787 0.000001218 0.000000474 4 8 0.000000211 0.000000317 0.000000044 5 7 -0.000000389 0.000000183 0.000000594 6 7 -0.000000565 0.000000276 0.000000640 7 7 -0.000000506 0.000000565 0.000001058 8 7 -0.000000005 -0.000000292 -0.000000296 9 7 -0.000000359 -0.000000383 -0.000000112 10 6 -0.000000614 0.000000442 0.000000975 11 6 -0.000000527 0.000000341 0.000000758 12 6 -0.000000248 0.000000013 0.000000225 13 6 0.000000076 0.000000109 0.000000018 14 6 0.000000221 -0.000000159 -0.000000351 15 6 0.000000592 0.000000022 -0.000000497 16 6 0.000000114 -0.000000398 -0.000000350 17 6 -0.000000179 -0.000000851 -0.000000636 18 6 -0.000000095 -0.000000581 -0.000000449 19 6 -0.000000148 -0.000000528 -0.000000007 20 6 -0.000000174 -0.000000532 -0.000000386 21 6 -0.000000403 -0.000000800 -0.000000460 22 6 -0.000000566 -0.000000710 -0.000000319 23 6 -0.000000278 -0.000000448 -0.000000255 24 6 -0.000000011 -0.000000192 -0.000000256 25 6 -0.000000076 -0.000000183 -0.000000250 26 6 0.000000271 0.000000369 0.000000134 27 6 0.000000449 0.000000696 0.000000276 28 6 0.000000594 0.000000922 0.000000350 29 6 0.000000583 0.000000828 0.000000301 30 6 0.000000361 0.000000529 0.000000186 31 6 0.000000224 0.000000304 0.000000086 32 1 -0.000000711 0.000000544 0.000001135 33 1 -0.000000405 0.000000414 0.000000705 34 1 0.000000094 0.000000103 0.000000083 35 1 0.000000143 -0.000000232 -0.000000358 36 1 -0.000000355 -0.000001081 -0.000000753 37 1 -0.000000544 -0.000001058 -0.000000489 38 1 -0.000000612 -0.000000985 -0.000000355 39 1 0.000000137 0.000000025 -0.000000071 40 1 0.000000199 -0.000000041 -0.000000174 41 1 0.000000484 0.000000761 0.000000302 42 1 0.000000681 0.000001022 0.000000372 43 1 0.000000339 0.000000448 0.000000124 44 1 -0.000000355 -0.000000127 0.000000188 45 1 -0.000000395 -0.000000216 0.000000130 46 1 0.000000672 0.000000144 -0.000000451 47 1 0.000000668 -0.000000184 -0.000000753 48 1 0.000000713 0.000000176 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000031 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 60 DE= -1.73D-11 DEPred=-3.41D-12 R= 5.07D+00 Trust test= 5.07D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00198 0.00243 0.00303 0.00357 0.00704 Eigenvalues --- 0.00819 0.00963 0.01381 0.01564 0.01631 Eigenvalues --- 0.01794 0.01875 0.02022 0.02059 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02174 0.02185 Eigenvalues --- 0.02195 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02241 0.02251 0.02260 0.02269 0.02382 Eigenvalues --- 0.02432 0.02478 0.02915 0.03145 0.04451 Eigenvalues --- 0.04702 0.04861 0.05178 0.05396 0.05556 Eigenvalues --- 0.05609 0.05960 0.06510 0.06734 0.07253 Eigenvalues --- 0.07345 0.08316 0.08845 0.09664 0.12634 Eigenvalues --- 0.14993 0.15409 0.15842 0.15920 0.15941 Eigenvalues --- 0.15992 0.15998 0.16002 0.16005 0.16010 Eigenvalues --- 0.16014 0.16106 0.16143 0.16796 0.18780 Eigenvalues --- 0.19104 0.19766 0.20957 0.21925 0.22016 Eigenvalues --- 0.22215 0.22833 0.22964 0.23437 0.23692 Eigenvalues --- 0.24001 0.24358 0.24769 0.24895 0.24919 Eigenvalues --- 0.25093 0.25113 0.25252 0.25846 0.26646 Eigenvalues --- 0.27847 0.29164 0.29963 0.30343 0.31410 Eigenvalues --- 0.32678 0.33332 0.33878 0.34456 0.34528 Eigenvalues --- 0.34608 0.34700 0.34811 0.35058 0.35331 Eigenvalues --- 0.35415 0.35457 0.35471 0.35492 0.35505 Eigenvalues --- 0.35689 0.35950 0.35985 0.36267 0.36356 Eigenvalues --- 0.38629 0.39700 0.41224 0.41876 0.42359 Eigenvalues --- 0.43158 0.44344 0.45383 0.45627 0.46559 Eigenvalues --- 0.46775 0.46917 0.47343 0.47533 0.47811 Eigenvalues --- 0.48035 0.48204 0.49728 0.50683 0.52267 Eigenvalues --- 0.52823 0.53580 0.54430 0.56022 0.59224 Eigenvalues --- 0.63080 0.66888 1.26101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.35600622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97670810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65017 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.007991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962512 7.976548 6.690075 2 9 0 -2.017274 10.804816 2.789892 3 9 0 2.370999 9.380256 -0.060168 4 8 0 1.086107 8.435267 4.457239 5 7 0 1.114053 11.201006 5.099610 6 7 0 2.097955 10.929536 5.983444 7 7 0 2.721459 12.601878 4.591104 8 7 0 -0.484290 7.381168 6.490654 9 7 0 3.759701 4.203475 11.983769 10 6 0 3.035338 11.794256 5.636921 11 6 0 1.504576 12.195375 4.278938 12 6 0 -0.112838 10.439036 5.104448 13 6 0 -0.055273 9.197292 4.171209 14 6 0 -1.348778 8.336840 4.372337 15 6 0 -1.355703 7.109382 3.451681 16 6 0 -1.468512 7.891458 5.803972 17 6 0 -2.181139 7.280758 8.049665 18 6 0 -0.860611 7.035203 7.770818 19 6 0 2.978839 4.687731 11.271183 20 6 0 0.126608 6.441841 8.683645 21 6 0 -0.106655 6.376996 10.065279 22 6 0 0.822396 5.801200 10.916231 23 6 0 2.016677 5.281587 10.396192 24 6 0 2.265193 5.349654 9.018687 25 6 0 1.326827 5.924820 8.175844 26 6 0 0.059172 9.650888 2.719799 27 6 0 1.176778 9.302211 1.959859 28 6 0 1.284501 9.731889 0.645648 29 6 0 0.311464 10.509833 0.036795 30 6 0 -0.808051 10.865459 0.782488 31 6 0 -0.913196 10.435055 2.095242 32 1 0 3.978312 11.847444 6.164143 33 1 0 0.877857 12.587111 3.489875 34 1 0 0.930475 8.013150 5.323458 35 1 0 -2.212019 8.965321 4.135458 36 1 0 -2.731233 7.072845 8.956072 37 1 0 -1.014843 6.796791 10.485652 38 1 0 0.635241 5.758183 11.983818 39 1 0 3.189892 4.949367 8.616842 40 1 0 1.514980 5.971812 7.109130 41 1 0 1.957070 8.698079 2.405420 42 1 0 0.430820 10.827299 -0.992948 43 1 0 -1.601443 11.471656 0.359182 44 1 0 -0.937890 11.093225 4.816800 45 1 0 -0.267777 10.114803 6.135101 46 1 0 -0.468155 6.498724 3.631728 47 1 0 -2.244000 6.499182 3.635064 48 1 0 -1.360458 7.415308 2.402663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909582 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646213 4.245678 4.790711 0.000000 5 N 5.435539 3.911135 5.614121 2.839495 0.000000 6 N 5.901507 5.210513 6.245003 3.094271 1.350156 7 N 7.622787 5.378606 5.668862 4.478052 2.191980 8 N 2.556527 5.269444 7.420397 2.777057 4.368165 9 N 9.351333 12.707420 13.182714 9.039072 10.166441 10 C 7.187366 5.883321 6.222987 4.058812 2.081342 11 C 6.600527 4.068703 5.244371 3.787521 1.347138 12 C 4.086405 3.019577 5.827839 2.423105 1.444259 13 C 4.035708 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717662 3.812069 5.601630 2.954921 5.055369 16 C 1.739096 4.227703 7.165647 2.938621 4.256627 17 C 1.715562 6.333328 9.534109 4.991323 5.910115 18 C 2.544037 6.352754 8.790160 4.090195 5.328092 19 C 8.191613 11.589313 12.279608 8.003518 9.164524 20 C 3.984007 7.639902 9.493462 4.770418 6.039040 21 C 4.701754 8.728534 10.848180 6.091738 7.029869 22 C 6.076024 9.956771 11.648568 6.980432 7.942043 23 C 6.766864 10.229107 11.236552 6.788433 7.994250 24 C 6.296976 9.321814 9.933909 5.631879 7.136008 25 C 4.981519 8.000366 8.992343 4.493141 6.111189 26 C 5.262801 2.376571 3.625742 2.356062 3.029710 27 C 6.423865 3.626120 2.347927 2.645132 3.669795 28 C 7.592986 4.080524 1.342497 4.030982 4.693095 29 C 7.835980 3.617952 2.350964 4.944109 5.172423 30 C 6.920050 2.344263 3.608636 4.795567 4.737576 31 C 5.599682 1.355821 4.067471 3.684480 3.704409 32 H 7.964639 6.958427 6.885674 4.787622 3.123314 33 H 6.800515 3.471072 5.011606 4.268134 2.137364 34 H 4.126055 4.785560 5.738250 0.976084 3.200975 35 H 2.840243 2.287403 6.227319 3.355911 4.121970 36 H 2.450493 7.242867 10.613647 6.055392 6.833757 37 H 4.426245 8.734635 11.373325 6.590930 7.275902 38 H 6.774119 10.818161 12.696057 8.001215 8.788965 39 H 7.122383 9.764948 9.777211 5.820628 7.467464 40 H 4.923669 7.381773 7.984303 3.644869 5.616350 41 H 6.563624 4.514596 2.591491 2.244462 3.772796 42 H 8.869629 4.505945 2.593898 5.987967 6.142127 43 H 7.358566 2.554592 4.508891 5.765124 5.469811 44 H 4.161962 2.314435 6.137412 3.360147 2.074142 45 H 3.484498 3.837615 6.773777 2.732958 2.039983 46 H 4.214175 4.653051 5.476688 2.616753 5.173927 47 H 3.468712 4.393655 6.576742 3.938783 5.960585 48 H 4.611233 3.474207 4.883679 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417710 6.414120 0.000000 9 N 9.165435 11.236664 7.634363 0.000000 10 C 1.321554 1.358127 5.708939 9.921045 0.000000 11 C 2.204493 1.320416 5.658963 11.327863 2.085245 12 C 2.429162 3.602034 3.377884 10.060012 3.468596 13 C 3.304732 4.413362 2.976942 10.026381 4.294696 14 C 4.604097 5.899597 2.479499 10.055604 5.724803 15 C 5.738568 6.934628 3.173104 10.363792 6.782667 16 C 4.688477 6.419889 1.304078 8.895241 5.961913 17 C 5.991117 8.019441 2.306489 7.761470 7.307847 18 C 5.207077 7.343683 1.378451 6.864031 6.510032 19 C 8.227774 10.359702 6.488554 1.162767 9.069222 20 C 5.596133 7.837615 2.462669 5.394484 6.811137 21 C 6.499792 8.758652 3.732146 4.832547 7.670018 22 C 7.229057 9.479605 4.877444 3.510004 8.287638 23 C 7.167865 9.369229 5.090806 2.592462 8.130387 24 C 6.354191 8.509197 4.251783 3.512690 7.318631 25 C 5.518011 7.705743 2.870708 4.835514 6.619322 26 C 4.054992 4.392938 4.434673 11.366149 4.686277 27 C 4.436890 4.494140 5.194002 11.538950 4.815114 28 C 5.530654 5.086090 6.543593 12.854686 5.677288 29 C 6.223370 5.561156 7.216236 13.942405 6.358509 30 C 5.958097 5.475231 6.695391 13.809963 6.260976 31 C 4.942636 4.912756 5.369342 12.587752 5.475567 32 H 2.100226 2.150186 6.322108 9.609688 1.081661 33 H 3.233277 2.147509 6.161328 12.277484 3.145338 34 H 3.209969 4.980000 1.939924 8.177889 4.338833 35 H 5.084198 6.145842 3.322881 10.951375 6.147522 36 H 6.857961 8.908143 3.349940 7.715727 8.158543 37 H 6.858496 9.077703 4.072221 5.636126 8.055359 38 H 8.055241 10.287891 5.836290 3.489895 9.081726 39 H 6.624918 8.659499 4.892233 3.495316 7.467016 40 H 5.117232 7.194014 2.523070 5.650477 6.195139 41 H 4.219184 4.538850 4.937979 10.732927 4.603431 42 H 7.173551 6.291089 8.289604 14.944955 7.188441 43 H 6.753648 6.154190 7.454869 14.720711 7.032662 44 H 3.256410 3.964569 4.097183 10.995520 4.117108 45 H 2.506686 4.183898 2.765150 9.239659 3.738892 46 H 5.634499 6.952879 2.992061 9.638440 6.658672 47 H 6.632910 7.925447 3.468267 10.536393 7.740585 48 H 6.093638 6.953549 4.180970 11.328261 6.997045 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969401 2.523561 1.504088 2.481460 17 C 7.208074 4.788203 4.820251 3.915466 4.674631 18 C 6.664436 4.388026 4.275556 3.671817 4.348053 19 C 10.364828 8.981348 8.941566 8.924032 9.262682 20 C 7.375866 5.370806 5.290337 4.935095 5.478714 21 C 8.362496 6.411712 6.534276 6.147637 6.770243 22 C 9.241456 7.494065 7.602569 7.346157 7.885110 23 C 9.245730 7.690038 7.640428 7.546370 7.933475 24 C 8.361080 6.846759 6.609608 6.600957 6.870160 25 C 7.384940 5.646615 5.353165 5.238643 5.560295 26 C 3.315799 2.517402 1.524939 2.537701 2.999462 27 C 3.722362 3.583841 2.533580 3.623593 3.667082 28 C 4.395224 4.725834 3.809248 4.771638 4.660691 29 C 4.718086 5.085877 4.353233 5.125936 5.099408 30 C 4.397964 4.398237 3.851349 4.424174 4.640326 31 C 3.703090 3.113825 2.564708 3.126883 3.618817 32 H 3.129604 4.454669 5.221580 6.626673 7.632719 33 H 1.081136 2.864009 3.581316 4.878673 5.915722 34 H 4.348750 2.649791 1.923947 2.490864 3.089816 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127606 5.746499 5.879536 4.951716 5.673777 37 H 8.603225 6.560253 6.823149 6.313152 7.049159 38 H 10.077617 8.354385 8.563944 8.277708 8.864929 39 H 8.611756 7.306258 6.952670 7.077452 7.211587 40 H 6.836873 5.159907 4.636895 4.613514 4.786630 41 H 3.993232 3.821021 2.723371 3.863663 3.820090 42 H 5.551339 6.133885 5.437070 6.177024 6.063769 43 H 5.053277 5.079350 4.700524 5.098659 5.352884 44 H 2.733069 1.091520 2.188690 2.822063 4.231918 45 H 3.303839 1.091503 2.178040 2.727097 4.173355 46 H 6.063198 4.221518 2.782764 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231723 0.000000 21 C 4.723027 3.030341 2.503245 3.718615 1.402686 22 C 5.979350 4.407665 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943484 3.764160 2.453808 2.424597 25 C 4.160212 3.763019 2.486339 3.720303 1.402033 26 C 3.865428 6.248517 5.761996 10.309391 6.772738 27 C 4.874934 7.242072 6.561823 10.547114 7.381996 28 C 6.129810 8.534528 7.914649 11.883447 8.762107 29 C 6.579098 8.991444 8.559318 12.931482 9.557758 30 C 5.873346 8.218717 7.969340 12.748239 9.103311 31 C 4.531329 6.856560 6.616186 11.505545 7.773931 32 H 6.741472 7.896116 7.011009 8.851119 7.099582 33 H 5.736693 7.635871 7.223048 11.285526 8.081087 34 H 2.449661 4.201278 3.186524 7.115450 3.795532 35 H 2.118944 4.261423 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607074 2.939326 37 H 4.829310 2.743811 2.729643 4.584178 2.162436 38 H 6.867833 5.072257 4.649486 2.673232 3.408407 39 H 6.186183 5.882605 4.633901 2.675542 3.408173 40 H 3.780172 4.032275 2.685529 4.595044 2.151186 41 H 4.892382 7.140803 6.284264 9.784103 6.917898 42 H 7.643608 10.058286 9.635942 13.949753 10.628322 43 H 6.517762 8.777425 8.669677 13.640835 9.878354 44 H 3.392254 5.150921 5.019934 9.901019 6.141744 45 H 2.548466 3.918969 3.537084 8.146961 4.487903 46 H 2.767501 4.802505 4.192123 8.574541 5.087125 47 H 2.691464 4.483694 4.393808 9.427074 5.577745 48 H 3.436175 5.707912 5.404759 10.243039 6.527614 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043751 9.087579 9.047079 7.939970 6.727478 27 C 8.712170 9.622851 9.383101 8.162990 7.075858 28 C 10.095547 11.006758 10.743109 9.501238 8.437975 29 C 10.854752 11.865682 11.728573 10.541294 9.396671 30 C 10.334818 11.445428 11.470921 10.378049 9.144908 31 C 8.979968 10.114086 10.200400 9.159560 7.895166 32 H 7.863309 8.312594 8.054114 7.300991 6.793732 33 H 9.097842 10.059942 10.117550 9.212668 8.157574 34 H 5.122255 6.015273 5.862926 4.746619 3.557291 35 H 6.804025 8.074542 8.405270 7.547477 6.171937 36 H 2.933079 4.252949 5.274959 5.285601 4.288889 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265581 9.061639 8.690709 7.419042 6.433193 42 H 11.932244 12.932267 12.766455 11.558648 10.435702 43 H 11.063375 12.226216 12.334882 11.287905 10.022094 44 H 7.104949 8.264817 8.581039 7.804115 6.566928 45 H 5.426183 6.531068 6.836345 6.118631 4.925785 46 H 6.444849 7.430750 7.308474 6.149056 4.919383 47 H 6.777229 7.931289 8.083858 7.116013 5.805117 48 H 7.833633 8.935941 8.936125 7.822024 6.540083 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661097 5.657102 6.495073 7.264940 7.268822 33 H 3.143990 3.636052 4.050591 4.069354 3.624406 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302312 8.318030 9.605196 10.031171 9.213578 37 H 8.343131 9.152567 10.522711 11.168007 10.523697 38 H 10.065140 10.645804 12.031873 12.861351 12.395045 39 H 8.165833 8.204591 9.489097 10.621739 10.600037 40 H 5.909417 6.141737 7.481170 8.488817 8.328905 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323525 3.655200 4.737281 5.442457 5.225138 47 H 4.009434 4.729165 5.642457 5.963494 5.409576 48 H 2.667160 3.192811 3.930580 4.238955 3.851449 31 32 33 34 35 31 C 0.000000 32 H 6.517487 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969696 4.928075 0.000000 35 H 2.830113 7.123370 4.804318 3.491883 0.000000 36 H 7.853706 8.695381 8.562241 5.242915 5.204745 37 H 9.145833 8.313612 9.276369 5.649073 6.816210 38 H 11.047838 9.062221 10.901385 7.037928 8.943678 39 H 9.458296 7.363478 9.485064 5.033697 8.086491 40 H 7.138323 6.440812 7.567504 2.774406 5.629774 41 H 3.369231 5.303953 4.179153 3.168276 4.521698 42 H 3.390745 8.052909 4.836578 6.932970 6.062351 43 H 2.135915 8.060549 4.146373 6.558652 4.573268 44 H 2.800121 5.152981 2.699881 3.637906 2.572083 45 H 4.103607 4.586083 3.797631 2.551768 3.016615 46 H 4.248946 7.402229 6.237012 2.666759 3.062500 47 H 4.430935 8.585879 6.843241 3.901290 2.516597 48 H 3.068130 7.892720 5.739306 3.759899 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315558 0.000000 38 H 4.714734 2.458858 0.000000 39 H 6.299520 4.958348 4.303133 0.000000 40 H 4.759600 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816876 10.106232 7.358971 5.454619 42 H 11.094030 12.251252 13.933204 11.597872 9.507619 43 H 9.722782 11.168879 13.144531 11.562270 9.247820 44 H 6.042608 7.113449 9.072131 8.320210 6.123743 45 H 4.824936 5.522192 7.348678 6.692999 4.614253 46 H 5.813758 6.882150 8.457145 6.374416 4.037671 47 H 5.373976 6.966344 8.862325 7.533075 5.145599 48 H 6.703990 8.113983 9.926098 8.087186 5.701111 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496099 6.397838 6.060028 4.768069 4.402619 47 H 4.898587 6.877917 5.989139 4.920128 4.819581 48 H 3.556895 5.136198 4.548389 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301467 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717042201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000030 -0.000015 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000301 -0.000000773 -0.000000645 2 9 0.000000105 -0.000000058 -0.000000082 3 9 0.000000948 0.000001177 0.000000367 4 8 0.000000460 0.000000165 -0.000000053 5 7 -0.000000704 0.000000581 0.000000149 6 7 -0.000000217 0.000000162 0.000000933 7 7 -0.000000653 0.000000613 0.000000995 8 7 -0.000000230 -0.000000202 -0.000000507 9 7 -0.000000354 -0.000000399 -0.000000119 10 6 -0.000000583 0.000000394 0.000000937 11 6 -0.000000513 0.000000156 0.000000955 12 6 -0.000000256 -0.000000556 0.000000048 13 6 -0.000000176 0.000000796 0.000000028 14 6 0.000000186 -0.000000202 -0.000000339 15 6 0.000000643 -0.000000046 -0.000000458 16 6 0.000000403 -0.000000389 -0.000000472 17 6 -0.000000211 -0.000000713 -0.000000817 18 6 -0.000000125 -0.000000748 -0.000000093 19 6 -0.000000302 -0.000000419 -0.000000149 20 6 -0.000000150 -0.000000539 -0.000000265 21 6 -0.000000412 -0.000000744 -0.000000642 22 6 -0.000000065 -0.000000904 -0.000000394 23 6 -0.000000449 -0.000000384 -0.000000152 24 6 -0.000000150 -0.000000205 -0.000000121 25 6 0.000000064 -0.000000325 -0.000000137 26 6 0.000000334 0.000000246 0.000000172 27 6 0.000000504 0.000000682 0.000000250 28 6 0.000000302 0.000001022 0.000000583 29 6 0.000000656 0.000000797 0.000000203 30 6 0.000000405 0.000000494 0.000000161 31 6 0.000000117 0.000000467 0.000000169 32 1 -0.000000690 0.000000557 0.000001141 33 1 -0.000000378 0.000000419 0.000000770 34 1 0.000000086 0.000000036 0.000000250 35 1 0.000000106 -0.000000243 -0.000000362 36 1 -0.000000228 -0.000001133 -0.000000710 37 1 -0.000000549 -0.000000957 -0.000000494 38 1 -0.000000577 -0.000000938 -0.000000400 39 1 0.000000060 0.000000003 -0.000000014 40 1 0.000000116 -0.000000040 -0.000000225 41 1 0.000000512 0.000000782 0.000000279 42 1 0.000000679 0.000001008 0.000000402 43 1 0.000000323 0.000000442 0.000000161 44 1 -0.000000330 -0.000000088 0.000000106 45 1 -0.000000423 -0.000000140 0.000000251 46 1 0.000000651 0.000000153 -0.000000481 47 1 0.000000637 -0.000000190 -0.000000752 48 1 0.000000729 0.000000181 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000083 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 61 DE= 2.64D-11 DEPred=-2.01D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00237 0.00270 0.00313 0.00365 0.00684 Eigenvalues --- 0.00806 0.00963 0.01404 0.01526 0.01622 Eigenvalues --- 0.01795 0.01874 0.02021 0.02060 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02186 Eigenvalues --- 0.02193 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02244 0.02251 0.02263 0.02267 0.02383 Eigenvalues --- 0.02431 0.02479 0.02915 0.03142 0.04437 Eigenvalues --- 0.04686 0.04887 0.05168 0.05380 0.05557 Eigenvalues --- 0.05602 0.05943 0.06504 0.06704 0.07227 Eigenvalues --- 0.07280 0.08314 0.08848 0.09650 0.12603 Eigenvalues --- 0.14965 0.15361 0.15826 0.15925 0.15928 Eigenvalues --- 0.15989 0.15998 0.16002 0.16006 0.16009 Eigenvalues --- 0.16014 0.16103 0.16143 0.16806 0.18756 Eigenvalues --- 0.19122 0.19490 0.20999 0.21917 0.21927 Eigenvalues --- 0.22189 0.22833 0.22995 0.23419 0.23691 Eigenvalues --- 0.23982 0.24021 0.24731 0.24891 0.24911 Eigenvalues --- 0.25071 0.25104 0.25250 0.25840 0.26595 Eigenvalues --- 0.27793 0.29178 0.29903 0.30276 0.31291 Eigenvalues --- 0.32557 0.33314 0.33974 0.34452 0.34527 Eigenvalues --- 0.34603 0.34696 0.34815 0.35006 0.35330 Eigenvalues --- 0.35415 0.35461 0.35469 0.35492 0.35502 Eigenvalues --- 0.35686 0.35943 0.35985 0.36287 0.36377 Eigenvalues --- 0.38643 0.39681 0.41199 0.41906 0.42335 Eigenvalues --- 0.43055 0.44334 0.45244 0.45389 0.46534 Eigenvalues --- 0.46719 0.46914 0.47329 0.47530 0.47745 Eigenvalues --- 0.48028 0.48190 0.49585 0.50612 0.51951 Eigenvalues --- 0.52370 0.53592 0.54419 0.55988 0.59152 Eigenvalues --- 0.62897 0.66721 1.26118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.12403005D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37078308D-03 Quartic linear search produced a step of -0.72918. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 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=-3.851523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017277 10.804804 2.789888 3 9 0 2.371014 9.380276 -0.060159 4 8 0 1.086113 8.435271 4.457242 5 7 0 1.114038 11.201016 5.099611 6 7 0 2.097950 10.929547 5.983434 7 7 0 2.721426 12.601909 4.591104 8 7 0 -0.484287 7.381158 6.490650 9 7 0 3.759688 4.203446 11.983766 10 6 0 3.035322 11.794279 5.636910 11 6 0 1.504543 12.195396 4.278945 12 6 0 -0.112845 10.439033 5.104449 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348771 8.336831 4.372333 15 6 0 -1.355684 7.109371 3.451679 16 6 0 -1.468507 7.891452 5.803969 17 6 0 -2.181131 7.280773 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978829 4.687708 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106629 6.377045 10.065284 22 6 0 0.822418 5.801242 10.916237 23 6 0 2.016670 5.281570 10.396191 24 6 0 2.265163 5.349587 9.018679 25 6 0 1.326801 5.924759 8.175836 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176787 9.302220 1.959864 28 6 0 1.284512 9.731900 0.645654 29 6 0 0.311472 10.509839 0.036799 30 6 0 -0.808048 10.865457 0.782489 31 6 0 -0.913193 10.435051 2.095242 32 1 0 3.978300 11.847472 6.164124 33 1 0 0.877813 12.587134 3.489892 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965306 4.135449 36 1 0 -2.731222 7.072867 8.956079 37 1 0 -1.014793 6.796887 10.485661 38 1 0 0.635283 5.758266 11.983829 39 1 0 3.189839 4.949253 8.616829 40 1 0 1.514934 5.971712 7.109117 41 1 0 1.957082 8.698093 2.405426 42 1 0 0.430829 10.827306 -0.992944 43 1 0 -1.601442 11.471649 0.359181 44 1 0 -0.937903 11.093215 4.816802 45 1 0 -0.267780 10.114799 6.135103 46 1 0 -0.468134 6.498718 3.631733 47 1 0 -2.243979 6.499166 3.635058 48 1 0 -1.360434 7.415295 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911129 5.614116 2.839500 0.000000 6 N 5.901497 5.210507 6.244983 3.094267 1.350156 7 N 7.622767 5.378593 5.668858 4.478062 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368174 9 N 9.351332 12.707424 13.182720 9.039077 10.166466 10 C 7.187353 5.883311 6.222966 4.058813 2.081342 11 C 6.600502 4.068692 5.244377 3.787534 1.347137 12 C 4.086384 3.019577 5.827838 2.423105 1.444259 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717675 3.812073 5.601633 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333319 9.534109 4.991320 5.910099 18 C 2.544038 6.352750 8.790161 4.090194 5.328091 19 C 8.191613 11.589317 12.279613 8.003522 9.164546 20 C 3.984007 7.639901 9.493464 4.770419 6.039047 21 C 4.701755 8.728517 10.848166 6.091721 7.029839 22 C 6.076025 9.956758 11.648557 6.980419 7.942023 23 C 6.766863 10.229109 11.236556 6.788437 7.994269 24 C 6.296974 9.321830 9.933929 5.631901 7.136064 25 C 4.981517 8.000383 8.992363 4.493167 6.111245 26 C 5.262795 2.376571 3.625742 2.356062 3.029706 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172417 30 C 6.920043 2.344263 3.608636 4.795567 4.737569 31 C 5.599674 1.355821 4.067471 3.684480 3.704403 32 H 7.964630 6.958417 6.885646 4.787620 3.123314 33 H 6.800485 3.471059 5.011631 4.268152 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200983 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242857 10.613646 6.055388 6.833738 37 H 4.426248 8.734603 11.373298 6.590898 7.275837 38 H 6.774121 10.818140 12.696036 8.001194 8.788924 39 H 7.122380 9.764977 9.777246 5.820665 7.467550 40 H 4.923664 7.381804 7.984340 3.644921 5.616444 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142121 43 H 7.358557 2.554592 4.508891 5.765124 5.469803 44 H 4.161934 2.314435 6.137413 3.360147 2.074141 45 H 3.484478 3.837617 6.773775 2.732958 2.039984 46 H 4.214186 4.653055 5.476696 2.616751 5.173928 47 H 3.468733 4.393657 6.576745 3.938781 5.960585 48 H 4.611245 3.474214 4.883680 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417724 6.414134 0.000000 9 N 9.165467 11.236708 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921090 0.000000 11 C 2.204493 1.320416 5.658973 11.327895 2.085245 12 C 2.429163 3.602034 3.377887 10.060022 3.468596 13 C 3.304728 4.413363 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738564 6.934630 3.173097 10.363780 6.782664 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991111 8.019427 2.306489 7.761469 7.307839 18 C 5.207082 7.343687 1.378452 6.864030 6.510040 19 C 8.227805 10.359743 6.488553 1.162767 9.069264 20 C 5.596147 7.837630 2.462670 5.394484 6.811155 21 C 6.499765 8.758623 3.732141 4.832547 7.669992 22 C 7.229041 9.479589 4.877441 3.510004 8.287625 23 C 7.167892 9.369262 5.090806 2.592462 8.130423 24 C 6.354261 8.509276 4.251786 3.512689 7.318713 25 C 5.518080 7.705817 2.870713 4.835513 6.619400 26 C 4.054980 4.392934 4.434674 11.366154 4.686266 27 C 4.436873 4.494138 5.194004 11.538955 4.815099 28 C 5.530636 5.086083 6.543594 12.854691 5.677269 29 C 6.223353 5.561144 7.216237 13.942410 6.358490 30 C 5.958084 5.475217 6.695392 13.809968 6.260959 31 C 4.942626 4.912744 5.369342 12.587757 5.475554 32 H 2.100226 2.150186 6.322125 9.609743 1.081661 33 H 3.233278 2.147509 6.161336 12.277513 3.145338 34 H 3.209972 4.980014 1.939927 8.177893 4.338842 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857952 8.908124 3.349940 7.715723 8.158532 37 H 6.858433 9.077632 4.072213 5.636127 8.055293 38 H 8.055202 10.287848 5.836285 3.489896 9.081685 39 H 6.625021 8.659620 4.892239 3.495314 7.467139 40 H 5.117343 7.194131 2.523079 5.650477 6.195261 41 H 4.219167 4.538853 4.937981 10.732932 4.603418 42 H 7.173534 6.291076 8.289605 14.944960 7.188420 43 H 6.753636 6.154173 7.454869 14.720716 7.032645 44 H 3.256412 3.964566 4.097182 10.995528 4.117109 45 H 2.506691 4.183898 2.765155 9.239667 3.738895 46 H 5.634494 6.952886 2.992051 9.638424 6.658671 47 H 6.632909 7.925448 3.468260 10.536378 7.740584 48 H 6.093630 6.953548 4.180963 11.328248 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208056 4.788186 4.820245 3.915466 4.674638 18 C 6.664435 4.388020 4.275554 3.671816 4.348052 19 C 10.364857 8.981356 8.941571 8.924031 9.262671 20 C 7.375874 5.370805 5.290337 4.935094 5.478709 21 C 8.362464 6.411682 6.534259 6.147632 6.770244 22 C 9.241436 7.494043 7.602557 7.346152 7.885109 23 C 9.245753 7.690044 7.640432 7.546369 7.933465 24 C 8.361144 6.846793 6.609629 6.600960 6.870142 25 C 7.385001 5.646651 5.353188 5.238646 5.560278 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722368 3.583840 2.533580 3.623593 3.667085 28 C 4.395228 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626674 7.632716 33 H 1.081136 2.864008 3.581324 4.878674 5.915730 34 H 4.348763 2.649793 1.923948 2.490864 3.089811 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127582 5.746479 5.879529 4.951717 5.673787 37 H 8.603155 6.560196 6.823116 6.313141 7.049167 38 H 10.077573 8.354348 8.563922 8.277701 8.864931 39 H 8.611855 7.306313 6.952703 7.077458 7.211564 40 H 6.836975 5.159972 4.636938 4.613522 4.786602 41 H 3.993244 3.821020 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053267 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173356 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453808 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309396 6.772738 27 C 4.874935 7.242070 6.561823 10.547119 7.381997 28 C 6.129810 8.534526 7.914648 11.883451 8.762108 29 C 6.579097 8.991441 8.559317 12.931487 9.557759 30 C 5.873344 8.218711 7.969338 12.748243 9.103310 31 C 4.531327 6.856553 6.616184 11.505549 7.773930 32 H 6.741477 7.896113 7.011020 8.851169 7.099605 33 H 5.736689 7.635848 7.223044 11.285552 8.081092 34 H 2.449661 4.201275 3.186524 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607069 2.939324 37 H 4.829303 2.743820 2.729642 4.584179 2.162435 38 H 6.867829 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882599 4.633901 2.675541 3.408173 40 H 3.780176 4.032267 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784108 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628323 43 H 6.517760 8.777418 8.669674 13.640839 9.878353 44 H 3.392244 5.150898 5.019923 9.901026 6.141740 45 H 2.548463 3.918950 3.537076 8.146968 4.487901 46 H 2.767501 4.802512 4.192120 8.574525 5.087117 47 H 2.691466 4.483708 4.393809 9.427061 5.577741 48 H 3.436175 5.707918 5.404757 10.243027 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043735 9.087567 9.047082 7.939990 6.727498 27 C 8.712155 9.622839 9.383104 8.163011 7.075879 28 C 10.095532 11.006746 10.743112 9.501257 8.437995 29 C 10.854737 11.865670 11.728576 10.541313 9.396690 30 C 10.334802 11.445416 11.470924 10.378067 9.144926 31 C 8.979952 10.114073 10.200403 9.159578 7.895184 32 H 7.863286 8.312585 8.054157 7.301085 6.793818 33 H 9.097809 10.059921 10.117570 9.212726 8.157629 34 H 5.122239 6.015261 5.862929 4.746640 3.557316 35 H 6.804020 8.074538 8.405271 7.547482 6.171943 36 H 2.933086 4.252952 5.274955 5.285591 4.288879 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061628 8.690713 7.419064 6.433216 42 H 11.932229 12.932256 12.766459 11.558667 10.435720 43 H 11.063359 12.226203 12.334885 11.287922 10.022111 44 H 7.104916 8.264793 8.581042 7.804144 6.566957 45 H 5.426149 6.531044 6.836350 6.118665 4.925821 46 H 6.444849 7.430746 7.308460 6.149032 4.919359 47 H 6.777240 7.931295 8.083847 7.115986 5.805090 48 H 7.833632 8.935938 8.936114 7.822007 6.540067 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657082 6.495048 7.264916 7.268802 33 H 3.144001 3.636073 4.050611 4.069367 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302307 8.318027 9.605193 10.031167 9.213573 37 H 8.343100 9.152537 10.522682 11.167977 10.523666 38 H 10.065119 10.645783 12.031852 12.861330 12.395024 39 H 8.165866 8.204626 9.489131 10.621771 10.600068 40 H 5.909455 6.141778 7.481207 8.488851 8.328938 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918412 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323530 3.655207 4.737288 5.442465 5.225145 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238959 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969703 4.928091 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853699 8.695375 8.562213 5.242912 5.204745 37 H 9.145802 8.313547 9.276298 5.649045 6.816199 38 H 11.047816 9.062183 10.901341 7.037908 8.943672 39 H 9.458327 7.363617 9.485156 5.033730 8.086500 40 H 7.138357 6.440942 7.567597 2.774459 5.629783 41 H 3.369232 5.303935 4.179178 3.168277 4.521699 42 H 3.390745 8.052882 4.836590 6.932971 6.062350 43 H 2.135914 8.060529 4.146367 6.558652 4.573266 44 H 2.800122 5.152983 2.699873 3.637906 2.572082 45 H 4.103608 4.586087 3.797627 2.551769 3.016621 46 H 4.248952 7.402226 6.237027 2.666752 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516596 48 H 3.068136 7.892711 5.739316 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315580 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299507 4.958349 4.303132 0.000000 40 H 4.759586 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816849 10.106212 7.359009 5.454663 42 H 11.094027 12.251223 13.933183 11.597904 9.507653 43 H 9.722775 11.168847 13.144509 11.562300 9.247851 44 H 6.042582 7.113389 9.072092 8.320259 6.123798 45 H 4.824914 5.522130 7.348638 6.693053 4.614319 46 H 5.813766 6.882156 8.457145 6.374386 4.037634 47 H 5.373993 6.966369 8.862339 7.533037 5.145553 48 H 6.703999 8.113987 9.926097 8.087165 5.701088 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496105 6.397847 6.060035 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920125 4.819583 48 H 3.556894 5.136202 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716395627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= -0.000002 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000020 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3521 3443. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000000809 -0.000000702 2 9 0.000000079 -0.000000014 -0.000000052 3 9 0.000000782 0.000001221 0.000000480 4 8 0.000000184 0.000000295 0.000000092 5 7 -0.000000526 0.000000483 0.000000186 6 7 -0.000000309 0.000000050 0.000001034 7 7 -0.000001026 0.000000453 0.000000870 8 7 0.000000180 -0.000000375 -0.000000244 9 7 -0.000000213 -0.000000473 0.000000017 10 6 -0.000000545 0.000000495 0.000000978 11 6 -0.000000178 0.000000586 0.000000715 12 6 -0.000000449 -0.000000159 0.000000196 13 6 0.000000121 0.000000140 0.000000045 14 6 0.000000252 -0.000000120 -0.000000273 15 6 0.000000578 0.000000001 -0.000000522 16 6 -0.000000282 -0.000000230 -0.000000598 17 6 -0.000000136 -0.000000848 -0.000000676 18 6 -0.000000175 -0.000000657 -0.000000136 19 6 -0.000000629 -0.000000229 -0.000000428 20 6 -0.000000134 -0.000000521 -0.000000509 21 6 -0.000000395 -0.000000822 -0.000000428 22 6 -0.000000292 -0.000000844 -0.000000334 23 6 -0.000000155 -0.000000512 -0.000000239 24 6 -0.000000091 -0.000000187 -0.000000050 25 6 0.000000053 -0.000000266 -0.000000084 26 6 0.000000267 0.000000389 0.000000115 27 6 0.000000463 0.000000693 0.000000245 28 6 0.000000586 0.000000920 0.000000353 29 6 0.000000560 0.000000841 0.000000314 30 6 0.000000392 0.000000517 0.000000160 31 6 0.000000181 0.000000308 0.000000104 32 1 -0.000000702 0.000000528 0.000001161 33 1 -0.000000306 0.000000310 0.000000865 34 1 0.000000122 0.000000125 0.000000036 35 1 0.000000168 -0.000000254 -0.000000354 36 1 -0.000000332 -0.000001092 -0.000000741 37 1 -0.000000581 -0.000001016 -0.000000481 38 1 -0.000000632 -0.000000958 -0.000000408 39 1 0.000000051 0.000000058 -0.000000055 40 1 0.000000180 -0.000000035 -0.000000216 41 1 0.000000486 0.000000765 0.000000303 42 1 0.000000681 0.000001017 0.000000384 43 1 0.000000346 0.000000441 0.000000135 44 1 -0.000000324 -0.000000122 0.000000192 45 1 -0.000000391 -0.000000224 0.000000198 46 1 0.000000681 0.000000135 -0.000000450 47 1 0.000000678 -0.000000174 -0.000000748 48 1 0.000000717 0.000000172 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000059 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -6.91D-11 DEPred=-3.85D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00189 0.00241 0.00303 0.00355 0.00699 Eigenvalues --- 0.00821 0.00962 0.01384 0.01564 0.01632 Eigenvalues --- 0.01794 0.01875 0.02023 0.02060 0.02068 Eigenvalues --- 0.02129 0.02140 0.02168 0.02174 0.02185 Eigenvalues --- 0.02195 0.02203 0.02208 0.02226 0.02233 Eigenvalues --- 0.02243 0.02251 0.02260 0.02269 0.02382 Eigenvalues --- 0.02432 0.02479 0.02914 0.03145 0.04500 Eigenvalues --- 0.04709 0.04854 0.05173 0.05401 0.05554 Eigenvalues --- 0.05609 0.05957 0.06509 0.06715 0.07278 Eigenvalues --- 0.07347 0.08316 0.08841 0.09688 0.12619 Eigenvalues --- 0.14963 0.15393 0.15841 0.15923 0.15953 Eigenvalues --- 0.15990 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16013 0.16103 0.16139 0.16806 0.18776 Eigenvalues --- 0.19080 0.19786 0.20952 0.21851 0.22018 Eigenvalues --- 0.22217 0.22742 0.22970 0.23440 0.23688 Eigenvalues --- 0.24009 0.24428 0.24781 0.24901 0.24909 Eigenvalues --- 0.25056 0.25110 0.25265 0.25846 0.26682 Eigenvalues --- 0.27960 0.29163 0.30000 0.30279 0.31461 Eigenvalues --- 0.32726 0.33368 0.33842 0.34454 0.34527 Eigenvalues --- 0.34613 0.34712 0.34812 0.35113 0.35332 Eigenvalues --- 0.35415 0.35470 0.35480 0.35493 0.35507 Eigenvalues --- 0.35691 0.35931 0.35988 0.36263 0.36349 Eigenvalues --- 0.38631 0.39676 0.41101 0.41833 0.42319 Eigenvalues --- 0.43194 0.44356 0.45391 0.46338 0.46565 Eigenvalues --- 0.46787 0.46924 0.47280 0.47531 0.47860 Eigenvalues --- 0.48036 0.48193 0.49661 0.50618 0.52259 Eigenvalues --- 0.53127 0.53541 0.54721 0.56003 0.59206 Eigenvalues --- 0.62775 0.66680 1.26060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.58625350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75812 0.24188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 -0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 -0.00000 0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 -0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 -0.00000 0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 -0.00000 0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 0.00000 1.92683 A19 1.91226 0.00000 -0.00000 0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 0.00000 -0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 -0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 -0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 0.00000 1.93058 A36 1.89712 0.00000 -0.00000 0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 0.00000 -0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 -0.00000 0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 -0.00000 0.00000 -0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 -0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 -0.00000 0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 0.00000 2.09718 A59 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 -0.00000 0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 0.00000 2.08165 A65 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A66 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A70 2.08561 0.00000 -0.00000 0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 0.00000 2.07604 A74 2.13579 0.00000 -0.00000 0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 -0.00000 0.00000 2.06315 A76 2.09912 -0.00000 -0.00000 0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A78 2.08228 0.00000 -0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 -0.00000 0.00000 -0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 -0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 -0.00000 0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 -0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 0.00000 -0.00000 0.00000 -0.00000 -3.11015 D5 1.24154 0.00000 -0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 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0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.786953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976560 6.690077 2 9 0 -2.017275 10.804807 2.789891 3 9 0 2.371011 9.380270 -0.060161 4 8 0 1.086113 8.435270 4.457242 5 7 0 1.114041 11.201016 5.099608 6 7 0 2.097954 10.929549 5.983432 7 7 0 2.721429 12.601908 4.591096 8 7 0 -0.484288 7.381160 6.490653 9 7 0 3.759688 4.203447 11.983766 10 6 0 3.035326 11.794281 5.636905 11 6 0 1.504547 12.195394 4.278939 12 6 0 -0.112842 10.439033 5.104450 13 6 0 -0.055270 9.197291 4.171211 14 6 0 -1.348772 8.336833 4.372335 15 6 0 -1.355687 7.109373 3.451681 16 6 0 -1.468507 7.891454 5.803971 17 6 0 -2.181132 7.280771 8.049668 18 6 0 -0.860608 7.035204 7.770819 19 6 0 2.978829 4.687709 11.271182 20 6 0 0.126609 6.441837 8.683645 21 6 0 -0.106636 6.377031 10.065284 22 6 0 0.822411 5.801228 10.916236 23 6 0 2.016670 5.281571 10.396192 24 6 0 2.265169 5.349601 9.018682 25 6 0 1.326807 5.924773 8.175839 26 6 0 0.059176 9.650888 2.719802 27 6 0 1.176786 9.302218 1.959863 28 6 0 1.284510 9.731897 0.645653 29 6 0 0.311470 10.509837 0.036799 30 6 0 -0.808048 10.865457 0.782489 31 6 0 -0.913193 10.435052 2.095243 32 1 0 3.978304 11.847475 6.164118 33 1 0 0.877816 12.587130 3.489885 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212015 8.965309 4.135452 36 1 0 -2.731224 7.072864 8.956079 37 1 0 -1.014807 6.796862 10.485660 38 1 0 0.635271 5.758241 11.983826 39 1 0 3.189850 4.949279 8.616833 40 1 0 1.514945 5.971736 7.109121 41 1 0 1.957081 8.698089 2.405425 42 1 0 0.430827 10.827304 -0.992944 43 1 0 -1.601442 11.471651 0.359182 44 1 0 -0.937900 11.093216 4.816804 45 1 0 -0.267775 10.114800 6.135104 46 1 0 -0.468137 6.498719 3.631734 47 1 0 -2.243982 6.499170 3.635061 48 1 0 -1.360438 7.415297 2.402663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911128 5.614116 2.839500 0.000000 6 N 5.901503 5.210506 6.244985 3.094270 1.350157 7 N 7.622772 5.378590 5.668856 4.478062 2.191980 8 N 2.556527 5.269445 7.420399 2.777060 4.368176 9 N 9.351332 12.707424 13.182720 9.039076 10.166467 10 C 7.187359 5.883309 6.222967 4.058816 2.081342 11 C 6.600507 4.068688 5.244375 3.787533 1.347137 12 C 4.086388 3.019576 5.827839 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717672 3.812073 5.601632 2.954919 5.055370 16 C 1.739097 4.227700 7.165647 2.938621 4.256628 17 C 1.715562 6.333320 9.534109 4.991321 5.910105 18 C 2.544038 6.352750 8.790161 4.090195 5.328095 19 C 8.191612 11.589316 12.279613 8.003522 9.164547 20 C 3.984008 7.639901 9.493465 4.770420 6.039051 21 C 4.701755 8.728522 10.848171 6.091727 7.029852 22 C 6.076025 9.956762 11.648561 6.980424 7.942035 23 C 6.766863 10.229109 11.236556 6.788437 7.994271 24 C 6.296975 9.321826 9.933925 5.631896 7.136056 25 C 4.981517 8.000379 8.992359 4.493161 6.111237 26 C 5.262796 2.376571 3.625742 2.356062 3.029705 27 C 6.423863 3.626120 2.347927 2.645132 3.669791 28 C 7.592984 4.080524 1.342497 4.030982 4.693089 29 C 7.835976 3.617952 2.350964 4.944110 5.172416 30 C 6.920043 2.344263 3.608636 4.795567 4.737567 31 C 5.599675 1.355821 4.067471 3.684480 3.704401 32 H 7.964637 6.958415 6.885647 4.787623 3.123314 33 H 6.800489 3.471055 5.011627 4.268150 2.137363 34 H 4.126054 4.785561 5.738250 0.976084 3.200984 35 H 2.840241 2.287403 6.227317 3.355911 4.121970 36 H 2.450494 7.242859 10.613647 6.055390 6.833745 37 H 4.426248 8.734611 11.373306 6.590908 7.275859 38 H 6.774121 10.818146 12.696043 8.001201 8.788941 39 H 7.122380 9.764969 9.777239 5.820657 7.467535 40 H 4.923665 7.381795 7.984332 3.644908 5.616425 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869625 4.505945 2.593898 5.987968 6.142120 43 H 7.358558 2.554592 4.508891 5.765124 5.469801 44 H 4.161936 2.314435 6.137415 3.360147 2.074141 45 H 3.484484 3.837618 6.773775 2.732957 2.039984 46 H 4.214184 4.653055 5.476694 2.616751 5.173929 47 H 3.468729 4.393657 6.576744 3.938782 5.960585 48 H 4.611242 3.474213 4.883679 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414135 0.000000 9 N 9.165470 11.236712 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921094 0.000000 11 C 2.204493 1.320416 5.658974 11.327897 2.085245 12 C 2.429163 3.602034 3.377886 10.060021 3.468597 13 C 3.304730 4.413363 2.976944 10.026386 4.294694 14 C 4.604100 5.899598 2.479499 10.055602 5.724805 15 C 5.738567 6.934629 3.173098 10.363780 6.782666 16 C 4.688483 6.419891 1.304078 8.895240 5.961919 17 C 5.991118 8.019434 2.306489 7.761469 7.307847 18 C 5.207088 7.343692 1.378452 6.864030 6.510046 19 C 8.227808 10.359746 6.488553 1.162767 9.069269 20 C 5.596152 7.837635 2.462669 5.394483 6.811161 21 C 6.499782 8.758640 3.732142 4.832547 7.670011 22 C 7.229056 9.479605 4.877441 3.510003 8.287642 23 C 7.167896 9.369266 5.090806 2.592461 8.130428 24 C 6.354253 8.509268 4.251785 3.512689 7.318706 25 C 5.518071 7.705809 2.870711 4.835513 6.619392 26 C 4.054981 4.392931 4.434674 11.366154 4.686266 27 C 4.436875 4.494136 5.194004 11.538955 4.815099 28 C 5.530637 5.086081 6.543594 12.854691 5.677268 29 C 6.223353 5.561141 7.216237 13.942410 6.358488 30 C 5.958083 5.475213 6.695392 13.809967 6.260957 31 C 4.942625 4.912741 5.369342 12.587756 5.475552 32 H 2.100226 2.150186 6.322129 9.609749 1.081661 33 H 3.233278 2.147508 6.161335 12.277514 3.145338 34 H 3.209976 4.980015 1.939927 8.177892 4.338844 35 H 5.084202 6.145839 3.322882 10.951375 6.147522 36 H 6.857960 8.908132 3.349940 7.715724 8.158541 37 H 6.858458 9.077659 4.072215 5.636127 8.055321 38 H 8.055223 10.287871 5.836286 3.489895 9.081710 39 H 6.625004 8.659602 4.892237 3.495314 7.467122 40 H 5.117322 7.194110 2.523076 5.650476 6.195240 41 H 4.219169 4.538853 4.937982 10.732932 4.603420 42 H 7.173534 6.291072 8.289605 14.944959 7.188418 43 H 6.753635 6.154168 7.454869 14.720715 7.032642 44 H 3.256412 3.964566 4.097180 10.995526 4.117108 45 H 2.506690 4.183898 2.765154 9.239665 3.738895 46 H 5.634498 6.952885 2.992053 9.638425 6.658674 47 H 6.632912 7.925447 3.468261 10.536379 7.740586 48 H 6.093632 6.953546 4.180965 11.328249 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969397 2.523560 1.504088 2.481460 17 C 7.208061 4.788189 4.820246 3.915466 4.674636 18 C 6.664439 4.388022 4.275555 3.671817 4.348052 19 C 10.364859 8.981356 8.941570 8.924031 9.262671 20 C 7.375877 5.370806 5.290338 4.935095 5.478709 21 C 8.362479 6.411691 6.534264 6.147633 6.770243 22 C 9.241449 7.494050 7.602561 7.346153 7.885108 23 C 9.245756 7.690044 7.640431 7.546369 7.933466 24 C 8.361136 6.846785 6.609624 6.600959 6.870145 25 C 7.384993 5.646642 5.353183 5.238645 5.560280 26 C 3.315798 2.517401 1.524938 2.537701 2.999465 27 C 3.722366 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771638 4.660694 29 C 4.718081 5.085877 4.353233 5.125936 5.099411 30 C 4.397953 4.398237 3.851348 4.424173 4.640330 31 C 3.703080 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626676 7.632718 33 H 1.081136 2.864008 3.581321 4.878672 5.915727 34 H 4.348763 2.649792 1.923948 2.490864 3.089811 35 H 4.926141 2.741779 2.169480 1.093748 2.155305 36 H 8.127589 5.746483 5.879531 4.951717 5.673784 37 H 8.603178 6.560212 6.823125 6.313144 7.049164 38 H 10.077592 8.354359 8.563929 8.277703 8.864929 39 H 8.611838 7.306300 6.952695 7.077456 7.211568 40 H 6.836955 5.159955 4.636927 4.613519 4.786608 41 H 3.993242 3.821021 2.723372 3.863664 3.820092 42 H 5.551333 6.133885 5.437069 6.177024 6.063772 43 H 5.053263 5.079350 4.700523 5.098658 5.352888 44 H 2.733065 1.091520 2.188688 2.822059 4.231916 45 H 3.303838 1.091504 2.178040 2.727101 4.173356 46 H 6.063205 4.221517 2.782766 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720302 1.402033 26 C 3.865427 6.248513 5.761995 10.309395 6.772739 27 C 4.874935 7.242071 6.561824 10.547118 7.381998 28 C 6.129810 8.534526 7.914649 11.883451 8.762109 29 C 6.579097 8.991441 8.559317 12.931487 9.557759 30 C 5.873344 8.218712 7.969338 12.748242 9.103311 31 C 4.531327 6.856554 6.616184 11.505548 7.773931 32 H 6.741481 7.896122 7.011028 8.851176 7.099613 33 H 5.736689 7.635852 7.223046 11.285552 8.081094 34 H 2.449662 4.201277 3.186525 7.115454 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595044 2.151185 41 H 4.892384 7.140804 6.284267 9.784108 6.917901 42 H 7.643607 10.058283 9.635941 13.949757 10.628323 43 H 6.517760 8.777419 8.669674 13.640839 9.878354 44 H 3.392244 5.150900 5.019924 9.901024 6.141739 45 H 2.548465 3.918955 3.537079 8.146966 4.487901 46 H 2.767501 4.802510 4.192121 8.574526 5.087118 47 H 2.691465 4.483705 4.393808 9.427061 5.577741 48 H 3.436175 5.707917 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087571 9.047082 7.939985 6.727494 27 C 8.712160 9.622844 9.383104 8.163007 7.075875 28 C 10.095537 11.006751 10.743113 9.501253 8.437991 29 C 10.854742 11.865674 11.728576 10.541309 9.396686 30 C 10.334806 11.445420 11.470924 10.378063 9.144922 31 C 8.979957 10.114077 10.200403 9.159574 7.895180 32 H 7.863307 8.312604 8.054164 7.301078 6.793811 33 H 9.097821 10.059931 10.117572 9.212718 8.157620 34 H 5.122245 6.015265 5.862929 4.746635 3.557311 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265572 9.061632 8.690714 7.419060 6.433212 42 H 11.932234 12.932260 12.766459 11.558663 10.435717 43 H 11.063363 12.226207 12.334885 11.287918 10.022107 44 H 7.104923 8.264798 8.581041 7.804136 6.566949 45 H 5.426159 6.531051 6.836349 6.118656 4.925812 46 H 6.444847 7.430745 7.308462 6.149036 4.919363 47 H 6.777236 7.931292 8.083847 7.115990 5.805095 48 H 7.833631 8.935937 8.936115 7.822009 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657084 6.495048 7.264915 7.268800 33 H 3.143997 3.636069 4.050606 4.069361 3.624402 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302308 8.318028 9.605194 10.031168 9.213573 37 H 8.343109 9.152546 10.522691 11.167985 10.523675 38 H 10.065125 10.645790 12.031859 12.861337 12.395030 39 H 8.165858 8.204618 9.489124 10.621764 10.600061 40 H 5.909446 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462139 4.492180 5.717541 6.138478 5.431930 46 H 3.323530 3.655206 4.737287 5.442464 5.225144 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192811 3.930581 4.238958 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127968 4.160725 0.000000 34 H 4.436905 4.969707 4.928090 0.000000 35 H 2.830112 7.123372 4.804311 3.491884 0.000000 36 H 7.853700 8.695385 8.562218 5.242913 5.204745 37 H 9.145810 8.313578 9.276319 5.649053 6.816203 38 H 11.047822 9.062210 10.901357 7.037914 8.943674 39 H 9.458319 7.363599 9.485139 5.033722 8.086497 40 H 7.138348 6.440922 7.567578 2.774446 5.629780 41 H 3.369232 5.303937 4.179175 3.168277 4.521698 42 H 3.390745 8.052881 4.836584 6.932971 6.062349 43 H 2.135914 8.060526 4.146362 6.558652 4.573265 44 H 2.800122 5.152982 2.699874 3.637905 2.572080 45 H 4.103609 4.586087 3.797628 2.551767 3.016622 46 H 4.248952 7.402230 6.237023 2.666753 3.062500 47 H 4.430937 8.585881 6.843242 3.901287 2.516596 48 H 3.068135 7.892713 5.739311 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816857 10.106219 7.359001 5.454653 42 H 11.094027 12.251231 13.933189 11.597897 9.507645 43 H 9.722775 11.168856 13.144515 11.562293 9.247843 44 H 6.042585 7.113402 9.072102 8.320247 6.123783 45 H 4.824920 5.522147 7.348649 6.693038 4.614301 46 H 5.813764 6.882154 8.457143 6.374391 4.037642 47 H 5.373989 6.966362 8.862333 7.533044 5.145562 48 H 6.703997 8.113986 9.926096 8.087168 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496104 6.397845 6.060034 4.768067 4.402618 47 H 4.898589 6.877919 5.989141 4.920124 4.819584 48 H 3.556893 5.136201 4.548395 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715687369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000186 -0.000000776 -0.000000591 2 9 0.000000028 -0.000000004 -0.000000036 3 9 0.000000792 0.000001222 0.000000473 4 8 0.000000220 0.000000266 0.000000132 5 7 -0.000000461 -0.000000025 0.000000754 6 7 -0.000000608 0.000000398 0.000000437 7 7 -0.000000247 0.000000648 0.000001148 8 7 -0.000000034 -0.000000257 -0.000000440 9 7 -0.000000414 -0.000000351 -0.000000160 10 6 -0.000000667 0.000000425 0.000000966 11 6 -0.000000581 0.000000234 0.000000888 12 6 -0.000000168 0.000000011 0.000000208 13 6 0.000000064 0.000000182 0.000000047 14 6 0.000000200 -0.000000140 -0.000000331 15 6 0.000000599 0.000000008 -0.000000496 16 6 0.000000273 -0.000000499 -0.000000232 17 6 -0.000000322 -0.000000835 -0.000000597 18 6 -0.000000121 -0.000000506 -0.000000640 19 6 -0.000000172 -0.000000506 -0.000000043 20 6 -0.000000203 -0.000000542 -0.000000253 21 6 -0.000000411 -0.000000792 -0.000000350 22 6 -0.000000443 -0.000000745 -0.000000366 23 6 -0.000000299 -0.000000458 -0.000000141 24 6 -0.000000001 -0.000000238 -0.000000159 25 6 0.000000026 -0.000000237 -0.000000361 26 6 0.000000251 0.000000353 0.000000135 27 6 0.000000450 0.000000693 0.000000281 28 6 0.000000603 0.000000923 0.000000354 29 6 0.000000569 0.000000835 0.000000294 30 6 0.000000368 0.000000522 0.000000172 31 6 0.000000251 0.000000298 0.000000087 32 1 -0.000000727 0.000000554 0.000001111 33 1 -0.000000485 0.000000483 0.000000596 34 1 0.000000109 0.000000133 0.000000016 35 1 0.000000132 -0.000000240 -0.000000374 36 1 -0.000000330 -0.000001087 -0.000000743 37 1 -0.000000515 -0.000001016 -0.000000518 38 1 -0.000000603 -0.000000946 -0.000000385 39 1 0.000000121 -0.000000002 -0.000000086 40 1 0.000000158 -0.000000051 -0.000000192 41 1 0.000000489 0.000000768 0.000000303 42 1 0.000000686 0.000001022 0.000000367 43 1 0.000000330 0.000000450 0.000000127 44 1 -0.000000381 -0.000000111 0.000000175 45 1 -0.000000396 -0.000000206 0.000000099 46 1 0.000000666 0.000000149 -0.000000453 47 1 0.000000670 -0.000000180 -0.000000755 48 1 0.000000717 0.000000173 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 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 63 DE= 3.18D-11 DEPred=-4.79D-12 R=-6.65D+00 Trust test=-6.65D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00229 0.00251 0.00305 0.00363 0.00685 Eigenvalues --- 0.00810 0.00962 0.01403 0.01537 0.01625 Eigenvalues --- 0.01794 0.01875 0.02021 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02170 0.02175 0.02186 Eigenvalues --- 0.02193 0.02203 0.02209 0.02226 0.02232 Eigenvalues --- 0.02244 0.02251 0.02264 0.02268 0.02384 Eigenvalues --- 0.02434 0.02480 0.02913 0.03143 0.04446 Eigenvalues --- 0.04693 0.04868 0.05168 0.05382 0.05558 Eigenvalues --- 0.05606 0.05944 0.06507 0.06712 0.07231 Eigenvalues --- 0.07302 0.08312 0.08850 0.09665 0.12607 Eigenvalues --- 0.14982 0.15355 0.15830 0.15925 0.15932 Eigenvalues --- 0.15987 0.15999 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16104 0.16137 0.16812 0.18741 Eigenvalues --- 0.19120 0.19563 0.21049 0.21930 0.22024 Eigenvalues --- 0.22200 0.22893 0.22999 0.23440 0.23708 Eigenvalues --- 0.24001 0.24093 0.24747 0.24888 0.24922 Eigenvalues --- 0.25064 0.25102 0.25258 0.25840 0.26585 Eigenvalues --- 0.27860 0.29182 0.29912 0.30289 0.31380 Eigenvalues --- 0.32642 0.33304 0.33886 0.34453 0.34528 Eigenvalues --- 0.34609 0.34703 0.34816 0.35038 0.35333 Eigenvalues --- 0.35415 0.35465 0.35471 0.35491 0.35504 Eigenvalues --- 0.35689 0.35976 0.35987 0.36251 0.36396 Eigenvalues --- 0.38638 0.39657 0.41091 0.41805 0.42350 Eigenvalues --- 0.43139 0.44338 0.45390 0.45737 0.46562 Eigenvalues --- 0.46717 0.46916 0.47341 0.47573 0.47726 Eigenvalues --- 0.48027 0.48191 0.49636 0.50630 0.51950 Eigenvalues --- 0.52720 0.53568 0.54649 0.56057 0.59187 Eigenvalues --- 0.62969 0.66708 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.80890805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29035018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.914720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976565 6.690076 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201018 5.099612 6 7 0 2.097946 10.929551 5.983436 7 7 0 2.721416 12.601918 4.591109 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759685 4.203438 11.983764 10 6 0 3.035315 11.794287 5.636914 11 6 0 1.504536 12.195401 4.278949 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109367 3.451678 16 6 0 -1.468505 7.891449 5.803967 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035204 7.770816 19 6 0 2.978827 4.687702 11.271180 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106617 6.377066 10.065286 22 6 0 0.822429 5.801262 10.916238 23 6 0 2.016669 5.281566 10.396190 24 6 0 2.265151 5.349560 9.018675 25 6 0 1.326791 5.924734 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509841 0.036800 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978292 11.847482 6.164129 33 1 0 0.877805 12.587139 3.489896 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965300 4.135445 36 1 0 -2.731218 7.072874 8.956081 37 1 0 -1.014772 6.796929 10.485664 38 1 0 0.635302 5.758304 11.983833 39 1 0 3.189819 4.949208 8.616823 40 1 0 1.514916 5.971671 7.109110 41 1 0 1.957086 8.698098 2.405428 42 1 0 0.430830 10.827309 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093212 4.816802 45 1 0 -0.267784 10.114797 6.135103 46 1 0 -0.468126 6.498716 3.631733 47 1 0 -2.243971 6.499161 3.635055 48 1 0 -1.360426 7.415291 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435513 3.911129 5.614117 2.839500 0.000000 6 N 5.901490 5.210507 6.244983 3.094267 1.350156 7 N 7.622760 5.378593 5.668861 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368177 9 N 9.351331 12.707425 13.182721 9.039078 10.166471 10 C 7.187346 5.883311 6.222967 4.058814 2.081342 11 C 6.600495 4.068692 5.244380 3.787536 1.347138 12 C 4.086377 3.019576 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910093 18 C 2.544037 6.352748 8.790160 4.090193 5.328089 19 C 8.191612 11.589317 12.279614 8.003523 9.164551 20 C 3.984007 7.639900 9.493464 4.770419 6.039047 21 C 4.701756 8.728510 10.848160 6.091714 7.029823 22 C 6.076025 9.956752 11.648552 6.980413 7.942011 23 C 6.766862 10.229110 11.236557 6.788438 7.994273 24 C 6.296973 9.321837 9.933937 5.631910 7.136083 25 C 4.981516 8.000390 8.992371 4.493177 6.111265 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737569 31 C 5.599671 1.355821 4.067471 3.684480 3.704403 32 H 7.964623 6.958416 6.885647 4.787621 3.123314 33 H 6.800478 3.471059 5.011636 4.268155 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200984 35 H 2.840241 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055386 6.833731 37 H 4.426248 8.734588 11.373286 6.590885 7.275807 38 H 6.774122 10.818130 12.696027 8.001184 8.788903 39 H 7.122378 9.764988 9.777260 5.820681 7.467582 40 H 4.923662 7.381816 7.984355 3.644942 5.616481 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505945 2.593898 5.987968 6.142121 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161926 2.314434 6.137413 3.360147 2.074141 45 H 3.484470 3.837617 6.773775 2.732957 2.039984 46 H 4.214190 4.653056 5.476698 2.616751 5.173929 47 H 3.468741 4.393657 6.576745 3.938781 5.960585 48 H 4.611249 3.474215 4.883680 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414137 0.000000 9 N 9.165474 11.236717 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921099 0.000000 11 C 2.204493 1.320416 5.658976 11.327901 2.085245 12 C 2.429163 3.602034 3.377888 10.060025 3.468597 13 C 3.304728 4.413365 2.976945 10.026387 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173095 10.363776 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991105 8.019420 2.306489 7.761468 7.307833 18 C 5.207081 7.343685 1.378451 6.864030 6.510038 19 C 8.227811 10.359750 6.488553 1.162767 9.069272 20 C 5.596147 7.837631 2.462670 5.394483 6.811156 21 C 6.499747 8.758605 3.732139 4.832547 7.669973 22 C 7.229027 9.479574 4.877439 3.510003 8.287610 23 C 7.167896 9.369268 5.090806 2.592462 8.130429 24 C 6.354285 8.509301 4.251788 3.512689 7.318740 25 C 5.518104 7.705842 2.870715 4.835513 6.619426 26 C 4.054980 4.392935 4.434674 11.366155 4.686267 27 C 4.436873 4.494140 5.194004 11.538956 4.815100 28 C 5.530635 5.086086 6.543594 12.854692 5.677269 29 C 6.223353 5.561146 7.216237 13.942412 6.358490 30 C 5.958084 5.475218 6.695392 13.809969 6.260960 31 C 4.942625 4.912745 5.369342 12.587758 5.475554 32 H 2.100226 2.150186 6.322128 9.609753 1.081661 33 H 3.233278 2.147509 6.161338 12.277519 3.145338 34 H 3.209974 4.980017 1.939928 8.177894 4.338844 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857944 8.908116 3.349940 7.715720 8.158523 37 H 6.858399 9.077597 4.072209 5.636128 8.055257 38 H 8.055178 10.287822 5.836283 3.489896 9.081659 39 H 6.625060 8.659661 4.892241 3.495313 7.467183 40 H 5.117386 7.194174 2.523082 5.650477 6.195307 41 H 4.219166 4.538856 4.937982 10.732933 4.603419 42 H 7.173534 6.291078 8.289605 14.944961 7.188421 43 H 6.753636 6.154174 7.454869 14.720717 7.032645 44 H 3.256412 3.964565 4.097183 10.995531 4.117108 45 H 2.506691 4.183898 2.765157 9.239670 3.738895 46 H 5.634494 6.952888 2.992048 9.638418 6.658672 47 H 6.632909 7.925449 3.468258 10.536374 7.740585 48 H 6.093629 6.953549 4.180961 11.328244 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788180 4.820243 3.915466 4.674641 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364863 8.981359 8.941572 8.924030 9.262667 20 C 7.375874 5.370804 5.290337 4.935094 5.478708 21 C 8.362448 6.411669 6.534251 6.147629 6.770246 22 C 9.241423 7.494034 7.602551 7.346150 7.885109 23 C 9.245758 7.690046 7.640432 7.546368 7.933462 24 C 8.361165 6.846807 6.609637 6.600962 6.870136 25 C 7.385023 5.646665 5.353197 5.238648 5.560272 26 C 3.315802 2.517401 1.524938 2.537701 2.999465 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660695 29 C 4.718087 5.085876 4.353233 5.125936 5.099413 30 C 4.397958 4.398237 3.851348 4.424173 4.640331 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915733 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127574 5.746472 5.879527 4.951718 5.673790 37 H 8.603123 6.560171 6.823101 6.313136 7.049170 38 H 10.077551 8.354331 8.563912 8.277698 8.864933 39 H 8.611890 7.306335 6.952717 7.077461 7.211556 40 H 6.837013 5.159999 4.636956 4.613525 4.786592 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551339 6.133885 5.437069 6.177025 6.063774 43 H 5.053268 5.079350 4.700523 5.098658 5.352889 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969336 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741477 7.896107 7.011019 8.851178 7.099606 33 H 5.736689 7.635841 7.223042 11.285556 8.081092 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669672 13.640840 9.878352 44 H 3.392243 5.150891 5.019921 9.901028 6.141739 45 H 2.548462 3.918943 3.537073 8.146970 4.487900 46 H 2.767501 4.802514 4.192120 8.574521 5.087115 47 H 2.691467 4.483713 4.393810 9.427057 5.577740 48 H 3.436175 5.707921 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047082 7.939997 6.727507 27 C 8.712148 9.622834 9.383105 8.163019 7.075887 28 C 10.095525 11.006741 10.743113 9.501265 8.438003 29 C 10.854730 11.865664 11.728577 10.541321 9.396697 30 C 10.334795 11.445410 11.470924 10.378074 9.144933 31 C 8.979944 10.114067 10.200403 9.159585 7.895192 32 H 7.863267 8.312569 8.054164 7.301115 6.793847 33 H 9.097794 10.059909 10.117574 9.212745 8.157648 34 H 5.122232 6.015256 5.862930 4.746648 3.557326 35 H 6.804018 8.074536 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061623 8.690714 7.419073 6.433225 42 H 11.932222 12.932250 12.766459 11.558674 10.435728 43 H 11.063351 12.226197 12.334885 11.287929 10.022117 44 H 7.104904 8.264783 8.581044 7.804156 6.566970 45 H 5.426135 6.531034 6.836352 6.118679 4.925837 46 H 6.444850 7.430746 7.308456 6.149024 4.919351 47 H 6.777246 7.931299 8.083844 7.115977 5.805081 48 H 7.833632 8.935937 8.936111 7.822002 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495048 7.264916 7.268802 33 H 3.144004 3.636077 4.050615 4.069370 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054948 4.101711 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343086 9.152524 10.522669 11.167964 10.523653 38 H 10.065109 10.645774 12.031843 12.861321 12.395014 39 H 8.165879 8.204640 9.489145 10.621785 10.600081 40 H 5.909471 6.141794 7.481222 8.488866 8.328951 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969705 4.928094 0.000000 35 H 2.830111 7.123372 4.804314 3.491885 0.000000 36 H 7.853697 8.695367 8.562205 5.242910 5.204746 37 H 9.145788 8.313510 9.276268 5.649032 6.816194 38 H 11.047806 9.062153 10.901319 7.037900 8.943669 39 H 9.458339 7.363666 9.485187 5.033744 8.086503 40 H 7.138371 6.440991 7.567631 2.774481 5.629787 41 H 3.369232 5.303935 4.179182 3.168277 4.521699 42 H 3.390745 8.052882 4.836593 6.932971 6.062349 43 H 2.135914 8.060529 4.146369 6.558652 4.573264 44 H 2.800122 5.152983 2.699872 3.637907 2.572082 45 H 4.103608 4.586087 3.797627 2.551769 3.016622 46 H 4.248954 7.402227 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516596 48 H 3.068137 7.892710 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359024 5.454681 42 H 11.094026 12.251210 13.933173 11.597917 9.507666 43 H 9.722772 11.168834 13.144499 11.562312 9.247863 44 H 6.042575 7.113364 9.072076 8.320280 6.123822 45 H 4.824906 5.522103 7.348621 6.693075 4.614347 46 H 5.813769 6.882159 8.457146 6.374375 4.037621 47 H 5.374000 6.966379 8.862346 7.533023 5.145535 48 H 6.704003 8.113989 9.926098 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081198 1.773212 0.000000 46 H 3.496107 6.397848 6.060037 4.768068 4.402617 47 H 4.898591 6.877920 5.989141 4.920125 4.819583 48 H 3.556893 5.136202 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715973614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000000791 -0.000000619 2 9 0.000000050 -0.000000006 -0.000000063 3 9 0.000000793 0.000001217 0.000000470 4 8 0.000000233 0.000000335 -0.000000001 5 7 -0.000000403 0.000000305 0.000000547 6 7 -0.000000530 0.000000152 0.000000728 7 7 -0.000000640 0.000000512 0.000001109 8 7 -0.000000003 -0.000000302 -0.000000299 9 7 -0.000000345 -0.000000392 -0.000000099 10 6 -0.000000593 0.000000535 0.000000883 11 6 -0.000000425 0.000000367 0.000000677 12 6 -0.000000270 0.000000025 0.000000236 13 6 0.000000058 0.000000055 -0.000000010 14 6 0.000000212 -0.000000165 -0.000000361 15 6 0.000000580 0.000000036 -0.000000492 16 6 0.000000089 -0.000000351 -0.000000405 17 6 -0.000000198 -0.000000846 -0.000000638 18 6 -0.000000082 -0.000000604 -0.000000361 19 6 -0.000000118 -0.000000545 0.000000020 20 6 -0.000000149 -0.000000549 -0.000000372 21 6 -0.000000433 -0.000000779 -0.000000529 22 6 -0.000000633 -0.000000682 -0.000000297 23 6 -0.000000249 -0.000000464 -0.000000270 24 6 -0.000000008 -0.000000181 -0.000000318 25 6 -0.000000126 -0.000000152 -0.000000235 26 6 0.000000278 0.000000397 0.000000119 27 6 0.000000443 0.000000698 0.000000280 28 6 0.000000585 0.000000926 0.000000350 29 6 0.000000580 0.000000829 0.000000311 30 6 0.000000354 0.000000525 0.000000212 31 6 0.000000231 0.000000313 0.000000064 32 1 -0.000000728 0.000000530 0.000001142 33 1 -0.000000383 0.000000385 0.000000752 34 1 0.000000084 0.000000084 0.000000117 35 1 0.000000156 -0.000000237 -0.000000347 36 1 -0.000000346 -0.000001081 -0.000000768 37 1 -0.000000530 -0.000001065 -0.000000479 38 1 -0.000000610 -0.000000986 -0.000000319 39 1 0.000000153 0.000000013 -0.000000072 40 1 0.000000209 -0.000000052 -0.000000171 41 1 0.000000487 0.000000754 0.000000305 42 1 0.000000681 0.000001020 0.000000372 43 1 0.000000344 0.000000445 0.000000122 44 1 -0.000000350 -0.000000137 0.000000197 45 1 -0.000000406 -0.000000219 0.000000177 46 1 0.000000683 0.000000136 -0.000000450 47 1 0.000000677 -0.000000179 -0.000000756 48 1 0.000000714 0.000000173 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000037 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 64 DE= -2.73D-12 DEPred=-5.91D-12 R= 4.61D-01 Trust test= 4.61D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00196 0.00243 0.00302 0.00354 0.00698 Eigenvalues --- 0.00820 0.00962 0.01386 0.01567 0.01632 Eigenvalues --- 0.01794 0.01877 0.02024 0.02060 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02185 Eigenvalues --- 0.02195 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02244 0.02251 0.02261 0.02269 0.02383 Eigenvalues --- 0.02432 0.02479 0.02914 0.03145 0.04465 Eigenvalues --- 0.04700 0.04871 0.05175 0.05393 0.05557 Eigenvalues --- 0.05608 0.05957 0.06513 0.06732 0.07274 Eigenvalues --- 0.07344 0.08315 0.08840 0.09671 0.12618 Eigenvalues --- 0.14969 0.15387 0.15846 0.15923 0.15951 Eigenvalues --- 0.15989 0.15999 0.16002 0.16007 0.16012 Eigenvalues --- 0.16014 0.16105 0.16143 0.16806 0.18783 Eigenvalues --- 0.19103 0.19767 0.21031 0.21923 0.22004 Eigenvalues --- 0.22210 0.22824 0.22976 0.23446 0.23693 Eigenvalues --- 0.24006 0.24357 0.24777 0.24892 0.24924 Eigenvalues --- 0.25098 0.25116 0.25264 0.25848 0.26673 Eigenvalues --- 0.27839 0.29170 0.29973 0.30314 0.31381 Eigenvalues --- 0.32745 0.33334 0.33881 0.34453 0.34529 Eigenvalues --- 0.34611 0.34709 0.34812 0.35063 0.35334 Eigenvalues --- 0.35416 0.35457 0.35473 0.35491 0.35506 Eigenvalues --- 0.35692 0.35972 0.35986 0.36269 0.36390 Eigenvalues --- 0.38579 0.39702 0.41241 0.41948 0.42361 Eigenvalues --- 0.43143 0.44342 0.45390 0.45646 0.46563 Eigenvalues --- 0.46775 0.46919 0.47352 0.47591 0.47801 Eigenvalues --- 0.48043 0.48201 0.49687 0.50676 0.52558 Eigenvalues --- 0.52803 0.53547 0.54564 0.56017 0.59184 Eigenvalues --- 0.63026 0.66827 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.38812847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96496307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65017 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.762517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962511 7.976551 6.690076 2 9 0 -2.017274 10.804815 2.789892 3 9 0 2.371000 9.380257 -0.060167 4 8 0 1.086108 8.435267 4.457240 5 7 0 1.114052 11.201009 5.099608 6 7 0 2.097958 10.929540 5.983438 7 7 0 2.721453 12.601886 4.591097 8 7 0 -0.484290 7.381168 6.490655 9 7 0 3.759698 4.203469 11.983769 10 6 0 3.035338 11.794263 5.636912 11 6 0 1.504570 12.195379 4.278935 12 6 0 -0.112837 10.439035 5.104449 13 6 0 -0.055272 9.197292 4.171210 14 6 0 -1.348777 8.336839 4.372337 15 6 0 -1.355701 7.109381 3.451682 16 6 0 -1.468511 7.891458 5.803973 17 6 0 -2.181138 7.280761 8.049666 18 6 0 -0.860611 7.035203 7.770819 19 6 0 2.978837 4.687726 11.271184 20 6 0 0.126608 6.441840 8.683646 21 6 0 -0.106655 6.376997 10.065280 22 6 0 0.822395 5.801199 10.916232 23 6 0 2.016675 5.281583 10.396193 24 6 0 2.265191 5.349649 9.018688 25 6 0 1.326825 5.924816 8.175845 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176779 9.302212 1.959860 28 6 0 1.284503 9.731889 0.645649 29 6 0 0.311465 10.509834 0.036797 30 6 0 -0.808050 10.865459 0.782489 31 6 0 -0.913195 10.435055 2.095243 32 1 0 3.978313 11.847453 6.164131 33 1 0 0.877847 12.587114 3.489875 34 1 0 0.930476 8.013149 5.323459 35 1 0 -2.212018 8.965320 4.135458 36 1 0 -2.731232 7.072849 8.956074 37 1 0 -1.014842 6.796794 10.485653 38 1 0 0.635240 5.758183 11.983819 39 1 0 3.189888 4.949359 8.616842 40 1 0 1.514978 5.971807 7.109131 41 1 0 1.957071 8.698079 2.405421 42 1 0 0.430821 10.827299 -0.992947 43 1 0 -1.601442 11.471656 0.359183 44 1 0 -0.937891 11.093223 4.816803 45 1 0 -0.267772 10.114802 6.135103 46 1 0 -0.468153 6.498724 3.631730 47 1 0 -2.243997 6.499180 3.635065 48 1 0 -1.360455 7.415306 2.402664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646213 4.245678 4.790711 0.000000 5 N 5.435539 3.911132 5.614119 2.839497 0.000000 6 N 5.901510 5.210511 6.244997 3.094272 1.350156 7 N 7.622786 5.378599 5.668859 4.478055 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368168 9 N 9.351333 12.707421 13.182716 9.039073 10.166449 10 C 7.187368 5.883316 6.222980 4.058814 2.081342 11 C 6.600524 4.068697 5.244370 3.787525 1.347138 12 C 4.086402 3.019577 5.827839 2.423104 1.444259 13 C 4.035707 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717663 3.812070 5.601630 2.954920 5.055370 16 C 1.739096 4.227703 7.165647 2.938621 4.256629 17 C 1.715562 6.333327 9.534109 4.991323 5.910115 18 C 2.544037 6.352753 8.790160 4.090196 5.328095 19 C 8.191614 11.589314 12.279610 8.003519 9.164531 20 C 3.984007 7.639903 9.493463 4.770419 6.039045 21 C 4.701754 8.728534 10.848180 6.091738 7.029873 22 C 6.076024 9.956771 11.648569 6.980433 7.942048 23 C 6.766864 10.229108 11.236553 6.788435 7.994257 24 C 6.296976 9.321815 9.933911 5.631881 7.136015 25 C 4.981519 8.000367 8.992345 4.493143 6.111196 26 C 5.262800 2.376571 3.625742 2.356062 3.029708 27 C 6.423865 3.626120 2.347927 2.645131 3.669793 28 C 7.592986 4.080524 1.342497 4.030982 4.693092 29 C 7.835979 3.617952 2.350964 4.944109 5.172420 30 C 6.920048 2.344263 3.608636 4.795567 4.737572 31 C 5.599681 1.355821 4.067471 3.684480 3.704406 32 H 7.964643 6.958422 6.885665 4.787624 3.123314 33 H 6.800509 3.471064 5.011610 4.268138 2.137364 34 H 4.126055 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287403 6.227318 3.355911 4.121970 36 H 2.450493 7.242866 10.613647 6.055392 6.833758 37 H 4.426245 8.734634 11.373325 6.590929 7.275904 38 H 6.774119 10.818161 12.696057 8.001216 8.788969 39 H 7.122382 9.764950 9.777214 5.820630 7.467473 40 H 4.923669 7.381774 7.984305 3.644872 5.616358 41 H 6.563624 4.514596 2.591491 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142124 43 H 7.358564 2.554592 4.508891 5.765124 5.469807 44 H 4.161956 2.314436 6.137414 3.360147 2.074142 45 H 3.484499 3.837617 6.773776 2.732957 2.039983 46 H 4.214176 4.653052 5.476689 2.616753 5.173927 47 H 3.468714 4.393656 6.576742 3.938782 5.960585 48 H 4.611234 3.474209 4.883679 3.353696 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414125 0.000000 9 N 9.165445 11.236679 7.634363 0.000000 10 C 1.321554 1.358126 5.708946 9.921061 0.000000 11 C 2.204493 1.320416 5.658966 11.327873 2.085245 12 C 2.429162 3.602034 3.377884 10.060013 3.468596 13 C 3.304732 4.413362 2.976943 10.026382 4.294696 14 C 4.604099 5.899597 2.479499 10.055604 5.724805 15 C 5.738568 6.934628 3.173103 10.363790 6.782667 16 C 4.688480 6.419890 1.304078 8.895241 5.961916 17 C 5.991122 8.019443 2.306489 7.761471 7.307852 18 C 5.207083 7.343688 1.378452 6.864031 6.510040 19 C 8.227785 10.359716 6.488554 1.162767 9.069238 20 C 5.596141 7.837623 2.462669 5.394484 6.811147 21 C 6.499800 8.758659 3.732145 4.832547 7.670028 22 C 7.229066 9.479614 4.877444 3.510004 8.287650 23 C 7.167875 9.369241 5.090806 2.592462 8.130401 24 C 6.354202 8.509210 4.251783 3.512690 7.318645 25 C 5.518021 7.705755 2.870708 4.835514 6.619335 26 C 4.054988 4.392935 4.434673 11.366151 4.686273 27 C 4.436885 4.494138 5.194003 11.538952 4.815109 28 C 5.530648 5.086085 6.543593 12.854688 5.677281 29 C 6.223364 5.561149 7.216236 13.942407 6.358501 30 C 5.958092 5.475223 6.695391 13.809964 6.260969 31 C 4.942633 4.912749 5.369342 12.587754 5.475562 32 H 2.100226 2.150186 6.322116 9.609708 1.081661 33 H 3.233278 2.147509 6.161329 12.277493 3.145338 34 H 3.209972 4.980006 1.939925 8.177891 4.338838 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857967 8.908145 3.349940 7.715727 8.158548 37 H 6.858502 9.077708 4.072221 5.636126 8.055367 38 H 8.055250 10.287900 5.836290 3.489896 9.081737 39 H 6.624929 8.659516 4.892233 3.495316 7.467032 40 H 5.117242 7.194026 2.523070 5.650477 6.195152 41 H 4.219179 4.538851 4.937979 10.732928 4.603428 42 H 7.173545 6.291081 8.289605 14.944956 7.188432 43 H 6.753643 6.154180 7.454869 14.720712 7.032654 44 H 3.256410 3.964568 4.097180 10.995520 4.117108 45 H 2.506687 4.183898 2.765150 9.239658 3.738892 46 H 5.634500 6.952881 2.992060 9.638438 6.658674 47 H 6.632912 7.925447 3.468266 10.536390 7.740586 48 H 6.093636 6.953547 4.180969 11.328259 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893460 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969400 2.523561 1.504088 2.481460 17 C 7.208074 4.788201 4.820251 3.915466 4.674631 18 C 6.664439 4.388026 4.275556 3.671817 4.348053 19 C 10.364838 8.981349 8.941567 8.924032 9.262680 20 C 7.375871 5.370806 5.290338 4.935095 5.478713 21 C 8.362500 6.411711 6.534276 6.147637 6.770242 22 C 9.241462 7.494065 7.602570 7.346157 7.885109 23 C 9.245738 7.690039 7.640429 7.546370 7.933473 24 C 8.361089 6.846761 6.609610 6.600957 6.870158 25 C 7.384948 5.646617 5.353167 5.238642 5.560293 26 C 3.315797 2.517402 1.524939 2.537701 2.999463 27 C 3.722361 3.583841 2.533580 3.623593 3.667083 28 C 4.395222 4.725834 3.809248 4.771638 4.660692 29 C 4.718082 5.085877 4.353233 5.125936 5.099409 30 C 4.397958 4.398238 3.851349 4.424174 4.640327 31 C 3.703085 3.113825 2.564708 3.126883 3.618818 32 H 3.129604 4.454669 5.221580 6.626675 7.632720 33 H 1.081136 2.864009 3.581316 4.878671 5.915722 34 H 4.348754 2.649791 1.923947 2.490864 3.089814 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127605 5.746497 5.879536 4.951716 5.673778 37 H 8.603226 6.560251 6.823148 6.313151 7.049159 38 H 10.077622 8.354384 8.563944 8.277708 8.864928 39 H 8.611767 7.306260 6.952671 7.077452 7.211585 40 H 6.836883 5.159909 4.636897 4.613514 4.786628 41 H 3.993234 3.821021 2.723371 3.863663 3.820090 42 H 5.551335 6.133885 5.437070 6.177024 6.063770 43 H 5.053270 5.079350 4.700524 5.098659 5.352886 44 H 2.733069 1.091520 2.188690 2.822061 4.231917 45 H 3.303839 1.091503 2.178040 2.727099 4.173356 46 H 6.063200 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880294 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231723 0.000000 21 C 4.723027 3.030341 2.503245 3.718615 1.402686 22 C 5.979350 4.407665 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943484 3.764160 2.453808 2.424597 25 C 4.160212 3.763019 2.486339 3.720303 1.402033 26 C 3.865428 6.248517 5.761996 10.309393 6.772739 27 C 4.874935 7.242072 6.561824 10.547116 7.381997 28 C 6.129810 8.534528 7.914649 11.883448 8.762108 29 C 6.579098 8.991444 8.559318 12.931484 9.557759 30 C 5.873346 8.218716 7.969340 12.748240 9.103311 31 C 4.531328 6.856559 6.616186 11.505546 7.773931 32 H 6.741476 7.896123 7.011018 8.851138 7.099595 33 H 5.736692 7.635867 7.223049 11.285534 8.081090 34 H 2.449661 4.201279 3.186525 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214830 6.607074 2.939326 37 H 4.829310 2.743812 2.729643 4.584179 2.162436 38 H 6.867833 5.072257 4.649486 2.673232 3.408407 39 H 6.186183 5.882605 4.633901 2.675542 3.408173 40 H 3.780172 4.032275 2.685529 4.595045 2.151186 41 H 4.892383 7.140804 6.284265 9.784104 6.917899 42 H 7.643608 10.058286 9.635942 13.949754 10.628323 43 H 6.517762 8.777425 8.669677 13.640837 9.878355 44 H 3.392250 5.150916 5.019931 9.901019 6.141742 45 H 2.548466 3.918968 3.537083 8.146960 4.487902 46 H 2.767501 4.802506 4.192123 8.574538 5.087124 47 H 2.691464 4.483695 4.393807 9.427072 5.577744 48 H 3.436175 5.707912 5.404759 10.243037 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412046 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043751 9.087580 9.047080 7.939972 6.727480 27 C 8.712171 9.622852 9.383102 8.162992 7.075859 28 C 10.095547 11.006759 10.743110 9.501239 8.437977 29 C 10.854752 11.865682 11.728574 10.541296 9.396673 30 C 10.334818 11.445428 11.470922 10.378051 9.144909 31 C 8.979968 10.114086 10.200401 9.159561 7.895167 32 H 7.863321 8.312609 8.054131 7.301009 6.793748 33 H 9.097844 10.059946 10.117557 9.212676 8.157581 34 H 5.122256 6.015274 5.862927 4.746621 3.557293 35 H 6.804025 8.074542 8.405271 7.547477 6.171937 36 H 2.933079 4.252949 5.274959 5.285601 4.288888 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157792 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265581 9.061640 8.690710 7.419044 6.433195 42 H 11.932244 12.932268 12.766456 11.558650 10.435704 43 H 11.063375 12.226216 12.334883 11.287907 10.022095 44 H 7.104945 8.264814 8.581038 7.804114 6.566927 45 H 5.426181 6.531067 6.836344 6.118631 4.925785 46 H 6.444848 7.430749 7.308472 6.149053 4.919380 47 H 6.777229 7.931288 8.083856 7.116010 5.805114 48 H 7.833632 8.935940 8.936123 7.822022 6.540081 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657096 6.495064 7.264931 7.268814 33 H 3.143989 3.636055 4.050592 4.069353 3.624401 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999205 5.054950 4.101714 36 H 7.302312 8.318030 9.605196 10.031171 9.213578 37 H 8.343131 9.152566 10.522711 11.168006 10.523697 38 H 10.065140 10.645805 12.031874 12.861352 12.395045 39 H 8.165835 8.204593 9.489099 10.621741 10.600039 40 H 5.909418 6.141739 7.481172 8.488819 8.328906 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974907 4.042824 45 H 3.462138 4.492180 5.717542 6.138477 5.431930 46 H 3.323526 3.655201 4.737282 5.442459 5.225139 47 H 4.009434 4.729165 5.642457 5.963494 5.409577 48 H 2.667160 3.192811 3.930580 4.238956 3.851450 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127969 4.160726 0.000000 34 H 4.436905 4.969701 4.928079 0.000000 35 H 2.830113 7.123371 4.804314 3.491883 0.000000 36 H 7.853706 8.695389 8.562237 5.242916 5.204745 37 H 9.145833 8.313622 9.276368 5.649073 6.816210 38 H 11.047838 9.062236 10.901388 7.037928 8.943679 39 H 9.458298 7.363498 9.485074 5.033699 8.086491 40 H 7.138324 6.440828 7.567512 2.774409 5.629774 41 H 3.369231 5.303949 4.179158 3.168276 4.521698 42 H 3.390745 8.052898 4.836576 6.932970 6.062351 43 H 2.135915 8.060540 4.146366 6.558652 4.573267 44 H 2.800123 5.152981 2.699880 3.637905 2.572082 45 H 4.103608 4.586083 3.797631 2.551767 3.016618 46 H 4.248948 7.402231 6.237014 2.666757 3.062500 47 H 4.430936 8.585880 6.843240 3.901289 2.516597 48 H 3.068131 7.892719 5.739305 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315559 0.000000 38 H 4.714735 2.458859 0.000000 39 H 6.299519 4.958348 4.303133 0.000000 40 H 4.759600 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816876 10.106233 7.358974 5.454621 42 H 11.094029 12.251252 13.933204 11.597874 9.507621 43 H 9.722781 11.168878 13.144531 11.562272 9.247822 44 H 6.042602 7.113444 9.072128 8.320211 6.123743 45 H 4.824935 5.522190 7.348676 6.693000 4.614254 46 H 5.813758 6.882149 8.457143 6.374413 4.037668 47 H 5.373977 6.966344 8.862324 7.533071 5.145595 48 H 6.703991 8.113983 9.926097 8.087183 5.701108 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974720 4.522598 0.000000 45 H 4.568103 7.197553 6.081199 1.773212 0.000000 46 H 3.496100 6.397840 6.060030 4.768069 4.402619 47 H 4.898587 6.877918 5.989139 4.920127 4.819583 48 H 3.556894 5.136199 4.548391 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716273821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000031 -0.000014 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2377 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000327 -0.000000758 -0.000000645 2 9 0.000000088 -0.000000048 -0.000000046 3 9 0.000000914 0.000001187 0.000000389 4 8 0.000000425 0.000000169 -0.000000019 5 7 -0.000000551 0.000000241 0.000000423 6 7 -0.000000411 0.000000431 0.000000645 7 7 -0.000000265 0.000000719 0.000000986 8 7 -0.000000266 -0.000000188 -0.000000472 9 7 -0.000000396 -0.000000371 -0.000000152 10 6 -0.000000626 0.000000246 0.000001084 11 6 -0.000000839 0.000000099 0.000001021 12 6 -0.000000183 -0.000000424 0.000000050 13 6 -0.000000122 0.000000761 0.000000064 14 6 0.000000198 -0.000000184 -0.000000349 15 6 0.000000640 -0.000000064 -0.000000467 16 6 0.000000454 -0.000000481 -0.000000357 17 6 -0.000000188 -0.000000740 -0.000000789 18 6 -0.000000133 -0.000000677 -0.000000304 19 6 -0.000000335 -0.000000397 -0.000000193 20 6 -0.000000206 -0.000000509 -0.000000288 21 6 -0.000000344 -0.000000805 -0.000000450 22 6 0.000000011 -0.000000930 -0.000000439 23 6 -0.000000507 -0.000000353 -0.000000145 24 6 -0.000000131 -0.000000237 0.000000011 25 6 0.000000161 -0.000000362 -0.000000183 26 6 0.000000320 0.000000214 0.000000210 27 6 0.000000517 0.000000680 0.000000245 28 6 0.000000354 0.000001007 0.000000541 29 6 0.000000665 0.000000794 0.000000203 30 6 0.000000404 0.000000513 0.000000116 31 6 0.000000111 0.000000433 0.000000181 32 1 -0.000000665 0.000000583 0.000001125 33 1 -0.000000431 0.000000487 0.000000668 34 1 0.000000093 0.000000057 0.000000212 35 1 0.000000095 -0.000000234 -0.000000372 36 1 -0.000000260 -0.000001128 -0.000000693 37 1 -0.000000567 -0.000000953 -0.000000505 38 1 -0.000000579 -0.000000932 -0.000000469 39 1 0.000000032 0.000000021 -0.000000023 40 1 0.000000115 -0.000000038 -0.000000233 41 1 0.000000499 0.000000787 0.000000278 42 1 0.000000678 0.000001012 0.000000398 43 1 0.000000316 0.000000447 0.000000156 44 1 -0.000000347 -0.000000091 0.000000104 45 1 -0.000000413 -0.000000139 0.000000149 46 1 0.000000646 0.000000160 -0.000000478 47 1 0.000000631 -0.000000194 -0.000000752 48 1 0.000000727 0.000000188 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000083 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 65 DE= -5.46D-12 DEPred=-1.76D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00263 0.00308 0.00369 0.00679 Eigenvalues --- 0.00806 0.00963 0.01406 0.01529 0.01624 Eigenvalues --- 0.01795 0.01876 0.02021 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02186 Eigenvalues --- 0.02194 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02246 0.02252 0.02265 0.02267 0.02384 Eigenvalues --- 0.02435 0.02479 0.02917 0.03142 0.04433 Eigenvalues --- 0.04688 0.04891 0.05167 0.05381 0.05558 Eigenvalues --- 0.05602 0.05947 0.06510 0.06705 0.07247 Eigenvalues --- 0.07285 0.08314 0.08853 0.09653 0.12592 Eigenvalues --- 0.14994 0.15352 0.15827 0.15925 0.15938 Eigenvalues --- 0.15987 0.15999 0.16002 0.16007 0.16012 Eigenvalues --- 0.16014 0.16104 0.16143 0.16810 0.18765 Eigenvalues --- 0.19128 0.19523 0.21042 0.21914 0.21957 Eigenvalues --- 0.22195 0.22842 0.23008 0.23432 0.23698 Eigenvalues --- 0.23981 0.24031 0.24741 0.24892 0.24911 Eigenvalues --- 0.25077 0.25108 0.25261 0.25842 0.26582 Eigenvalues --- 0.27809 0.29193 0.29934 0.30263 0.31309 Eigenvalues --- 0.32624 0.33316 0.33929 0.34452 0.34529 Eigenvalues --- 0.34605 0.34700 0.34815 0.35023 0.35332 Eigenvalues --- 0.35416 0.35466 0.35473 0.35491 0.35504 Eigenvalues --- 0.35689 0.35976 0.35986 0.36268 0.36390 Eigenvalues --- 0.38599 0.39681 0.41221 0.42024 0.42336 Eigenvalues --- 0.43086 0.44334 0.45337 0.45393 0.46534 Eigenvalues --- 0.46716 0.46915 0.47294 0.47547 0.47737 Eigenvalues --- 0.48035 0.48206 0.49593 0.50617 0.51893 Eigenvalues --- 0.52638 0.53576 0.54560 0.56017 0.59160 Eigenvalues --- 0.62880 0.66696 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.01383010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36963626D-03 Quartic linear search produced a step of -0.36599. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 -0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 -0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 0.00000 2.13990 A41 2.16155 -0.00000 -0.00000 0.00000 -0.00000 2.16155 A42 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A43 2.10714 0.00000 0.00000 -0.00000 0.00000 2.10714 A44 2.24743 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 -0.00000 0.00000 2.08837 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 -0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 0.00000 2.07381 A51 2.10921 -0.00000 -0.00000 0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 0.00000 2.07614 A54 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 -0.00000 0.00000 -0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 0.00000 2.09153 A60 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 -0.00000 0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 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0.00000 0.00000 0.00439 D101 -3.12682 0.00000 -0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.744001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976560 6.690077 2 9 0 -2.017275 10.804808 2.789889 3 9 0 2.371009 9.380267 -0.060162 4 8 0 1.086109 8.435267 4.457240 5 7 0 1.114045 11.201010 5.099610 6 7 0 2.097953 10.929540 5.983438 7 7 0 2.721441 12.601893 4.591103 8 7 0 -0.484290 7.381162 6.490652 9 7 0 3.759696 4.203460 11.983766 10 6 0 3.035330 11.794266 5.636914 11 6 0 1.504558 12.195385 4.278942 12 6 0 -0.112841 10.439032 5.104448 13 6 0 -0.055272 9.197290 4.171209 14 6 0 -1.348776 8.336834 4.372334 15 6 0 -1.355696 7.109375 3.451680 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181134 7.280773 8.049669 18 6 0 -0.860609 7.035205 7.770819 19 6 0 2.978835 4.687719 11.271181 20 6 0 0.126609 6.441840 8.683645 21 6 0 -0.106644 6.377016 10.065281 22 6 0 0.822405 5.801216 10.916233 23 6 0 2.016674 5.281579 10.396191 24 6 0 2.265180 5.349626 9.018683 25 6 0 1.326816 5.924795 8.175841 26 6 0 0.059174 9.650887 2.719800 27 6 0 1.176784 9.302215 1.959862 28 6 0 1.284509 9.731895 0.645652 29 6 0 0.311470 10.509837 0.036798 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978307 11.847457 6.164130 33 1 0 0.877832 12.587123 3.489885 34 1 0 0.930477 8.013148 5.323459 35 1 0 -2.212018 8.965313 4.135454 36 1 0 -2.731225 7.072867 8.956080 37 1 0 -1.014822 6.796830 10.485656 38 1 0 0.635259 5.758215 11.983822 39 1 0 3.189869 4.949319 8.616836 40 1 0 1.514961 5.971772 7.109124 41 1 0 1.957078 8.698086 2.405424 42 1 0 0.430827 10.827304 -0.992945 43 1 0 -1.601441 11.471652 0.359181 44 1 0 -0.937896 11.093218 4.816800 45 1 0 -0.267779 10.114799 6.135102 46 1 0 -0.468147 6.498721 3.631728 47 1 0 -2.243991 6.499173 3.635062 48 1 0 -1.360451 7.415301 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614117 2.839499 0.000000 6 N 5.901499 5.210510 6.244990 3.094270 1.350156 7 N 7.622773 5.378598 5.668857 4.478058 2.191980 8 N 2.556527 5.269444 7.420399 2.777058 4.368170 9 N 9.351333 12.707421 13.182715 9.039073 10.166453 10 C 7.187356 5.883315 6.222972 4.058813 2.081342 11 C 6.600509 4.068697 5.244373 3.787529 1.347137 12 C 4.086390 3.019577 5.827838 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006978 5.879845 2.438352 3.846806 15 C 3.717670 3.812070 5.601635 2.954921 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790161 4.090194 5.328089 19 C 8.191614 11.589314 12.279609 8.003519 9.164534 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728527 10.848174 6.091731 7.029857 22 C 6.076025 9.956766 11.648563 6.980426 7.942035 23 C 6.766864 10.229108 11.236553 6.788434 7.994259 24 C 6.296976 9.321819 9.933916 5.631887 7.136031 25 C 4.981519 8.000372 8.992350 4.493150 6.111211 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030982 4.693091 29 C 7.835978 3.617952 2.350964 4.944110 5.172419 30 C 6.920046 2.344263 3.608636 4.795567 4.737571 31 C 5.599677 1.355821 4.067471 3.684480 3.704405 32 H 7.964632 6.958421 6.885654 4.787621 3.123314 33 H 6.800495 3.471064 5.011620 4.268146 2.137364 34 H 4.126053 4.785560 5.738251 0.976085 3.200979 35 H 2.840241 2.287402 6.227320 3.355911 4.121969 36 H 2.450494 7.242859 10.613647 6.055388 6.833741 37 H 4.426247 8.734623 11.373314 6.590917 7.275876 38 H 6.774120 10.818153 12.696048 8.001206 8.788948 39 H 7.122382 9.764958 9.777225 5.820642 7.467500 40 H 4.923667 7.381783 7.984317 3.644888 5.616387 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505946 2.593898 5.987967 6.142123 43 H 7.358561 2.554592 4.508891 5.765124 5.469806 44 H 4.161943 2.314435 6.137411 3.360147 2.074141 45 H 3.484483 3.837616 6.773775 2.732959 2.039983 46 H 4.214184 4.653051 5.476693 2.616753 5.173928 47 H 3.468725 4.393656 6.576748 3.938782 5.960585 48 H 4.611240 3.474208 4.883686 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165450 11.236686 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921067 0.000000 11 C 2.204493 1.320416 5.658968 11.327878 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468597 13 C 3.304730 4.413363 2.976943 10.026383 4.294694 14 C 4.604098 5.899597 2.479499 10.055603 5.724804 15 C 5.738567 6.934629 3.173101 10.363787 6.782666 16 C 4.688478 6.419888 1.304078 8.895241 5.961914 17 C 5.991110 8.019429 2.306489 7.761470 7.307838 18 C 5.207078 7.343683 1.378452 6.864031 6.510034 19 C 8.227789 10.359722 6.488553 1.162767 9.069243 20 C 5.596138 7.837621 2.462670 5.394484 6.811145 21 C 6.499782 8.758641 3.732144 4.832547 7.670009 22 C 7.229052 9.479600 4.877443 3.510004 8.287635 23 C 7.167877 9.369245 5.090806 2.592462 8.130405 24 C 6.354221 8.509231 4.251784 3.512689 7.318667 25 C 5.518039 7.705774 2.870709 4.835513 6.619355 26 C 4.054985 4.392935 4.434674 11.366151 4.686270 27 C 4.436879 4.494137 5.194003 11.538951 4.815103 28 C 5.530642 5.086083 6.543594 12.854687 5.677274 29 C 6.223359 5.561147 7.216237 13.942406 6.358496 30 C 5.958089 5.475221 6.695392 13.809964 6.260965 31 C 4.942630 4.912748 5.369342 12.587754 5.475559 32 H 2.100226 2.150186 6.322118 9.609716 1.081661 33 H 3.233278 2.147509 6.161332 12.277498 3.145338 34 H 3.209971 4.980008 1.939926 8.177890 4.338838 35 H 5.084199 6.145840 3.322881 10.951375 6.147521 36 H 6.857950 8.908126 3.349940 7.715726 8.158531 37 H 6.858472 9.077675 4.072219 5.636126 8.055334 38 H 8.055227 10.287875 5.836288 3.489895 9.081712 39 H 6.624961 8.659552 4.892235 3.495315 7.467069 40 H 5.117276 7.194062 2.523072 5.650477 6.195189 41 H 4.219173 4.538850 4.937981 10.732927 4.603421 42 H 7.173540 6.291079 8.289605 14.944955 7.188427 43 H 6.753641 6.154179 7.454869 14.720712 7.032651 44 H 3.256411 3.964567 4.097182 10.995523 4.117108 45 H 2.506690 4.183898 2.765152 9.239662 3.738894 46 H 5.634498 6.952883 2.992058 9.638434 6.658673 47 H 6.632910 7.925448 3.468263 10.536385 7.740585 48 H 6.093635 6.953550 4.180967 11.328256 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481461 17 C 7.208059 4.788190 4.820246 3.915466 4.674637 18 C 6.664433 4.388021 4.275554 3.671817 4.348054 19 C 10.364842 8.981351 8.941568 8.924032 9.262677 20 C 7.375868 5.370804 5.290337 4.935095 5.478713 21 C 8.362483 6.411699 6.534269 6.147636 6.770244 22 C 9.241448 7.494056 7.602564 7.346155 7.885110 23 C 9.245741 7.690040 7.640429 7.546369 7.933471 24 C 8.361107 6.846772 6.609616 6.600958 6.870152 25 C 7.384965 5.646628 5.353173 5.238644 5.560288 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722365 3.583840 2.533580 3.623594 3.667086 28 C 4.395225 4.725832 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581321 4.878673 5.915727 34 H 4.348757 2.649791 1.923947 2.490864 3.089815 35 H 4.926143 2.741777 2.169480 1.093748 2.155305 36 H 8.127586 5.746483 5.879531 4.951717 5.673785 37 H 8.603196 6.560229 6.823136 6.313149 7.049164 38 H 10.077599 8.354369 8.563935 8.277706 8.864930 39 H 8.611798 7.306279 6.952682 7.077454 7.211577 40 H 6.836914 5.159930 4.636911 4.613516 4.786619 41 H 3.993238 3.821020 2.723372 3.863665 3.820095 42 H 5.551336 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079349 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188688 2.822060 4.231916 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829618 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453808 2.424597 25 C 4.160212 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309392 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129811 8.534526 7.914649 11.883447 8.762107 29 C 6.579098 8.991442 8.559317 12.931483 9.557758 30 C 5.873345 8.218713 7.969339 12.748240 9.103310 31 C 4.531328 6.856555 6.616184 11.505546 7.773930 32 H 6.741474 7.896111 7.011014 8.851144 7.099593 33 H 5.736690 7.635853 7.223044 11.285538 8.081088 34 H 2.449661 4.201275 3.186523 7.115451 3.795532 35 H 2.118944 4.261421 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939325 37 H 4.829309 2.743815 2.729642 4.584179 2.162436 38 H 6.867832 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882604 4.633901 2.675541 3.408173 40 H 3.780173 4.032273 2.685528 4.595045 2.151186 41 H 4.892384 7.140803 6.284265 9.784104 6.917899 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777421 8.669675 13.640836 9.878353 44 H 3.392247 5.150904 5.019927 9.901022 6.141740 45 H 2.548463 3.918954 3.537077 8.146963 4.487900 46 H 2.767503 4.802513 4.192125 8.574535 5.087124 47 H 2.691465 4.483704 4.393809 9.427067 5.577743 48 H 3.436175 5.707916 5.404760 10.243034 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043744 9.087574 9.047079 7.939977 6.727485 27 C 8.712164 9.622846 9.383101 8.162997 7.075865 28 C 10.095540 11.006753 10.743109 9.501245 8.437982 29 C 10.854746 11.865676 11.728574 10.541301 9.396678 30 C 10.334811 11.445423 11.470922 10.378055 9.144914 31 C 8.979962 10.114081 10.200401 9.159567 7.895172 32 H 7.863303 8.312594 8.054135 7.301033 6.793769 33 H 9.097827 10.059933 10.117559 9.212693 8.157597 34 H 5.122248 6.015267 5.862926 4.746626 3.557300 35 H 6.804024 8.074540 8.405270 7.547478 6.171939 36 H 2.933081 4.252950 5.274958 5.285598 4.288886 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265575 9.061634 8.690710 7.419050 6.433202 42 H 11.932238 12.932262 12.766456 11.558655 10.435709 43 H 11.063368 12.226210 12.334883 11.287911 10.022100 44 H 7.104935 8.264806 8.581040 7.804125 6.566938 45 H 5.426168 6.531058 6.836346 6.118644 4.925798 46 H 6.444851 7.430750 7.308470 6.149047 4.919375 47 H 6.777234 7.931291 8.083853 7.116001 5.805106 48 H 7.833633 8.935940 8.936121 7.822017 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495056 7.264924 7.268809 33 H 3.143997 3.636064 4.050602 4.069361 3.624406 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041124 4.999206 5.054951 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343119 9.152555 10.522700 11.167995 10.523686 38 H 10.065131 10.645795 12.031864 12.861343 12.395037 39 H 8.165845 8.204604 9.489110 10.621751 10.600049 40 H 5.909431 6.141752 7.481184 8.488830 8.328917 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323527 3.655204 4.737285 5.442461 5.225140 47 H 4.009436 4.729170 5.642462 5.963498 5.409579 48 H 2.667163 3.192816 3.930585 4.238960 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969700 4.928084 0.000000 35 H 2.830113 7.123370 4.804314 3.491884 0.000000 36 H 7.853701 8.695372 8.562219 5.242911 5.204744 37 H 9.145821 8.313589 9.276338 5.649062 6.816207 38 H 11.047829 9.062209 10.901366 7.037919 8.943676 39 H 9.458307 7.363539 9.485104 5.033709 8.086494 40 H 7.138335 6.440866 7.567543 2.774426 5.629776 41 H 3.369232 5.303940 4.179168 3.168277 4.521700 42 H 3.390745 8.052891 4.836584 6.932971 6.062352 43 H 2.135914 8.060536 4.146369 6.558652 4.573267 44 H 2.800120 5.152982 2.699875 3.637905 2.572080 45 H 4.103607 4.586086 3.797628 2.551768 3.016616 46 H 4.248948 7.402228 6.237020 2.666757 3.062500 47 H 4.430938 8.585879 6.843244 3.901289 2.516597 48 H 3.068133 7.892717 5.739313 3.759898 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315565 0.000000 38 H 4.714737 2.458859 0.000000 39 H 6.299516 4.958348 4.303132 0.000000 40 H 4.759595 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816866 10.106224 7.358985 5.454636 42 H 11.094028 12.251241 13.933195 11.597883 9.507632 43 H 9.722777 11.168867 13.144522 11.562281 9.247831 44 H 6.042589 7.113424 9.072115 8.320229 6.123763 45 H 4.824918 5.522166 7.348662 6.693020 4.614278 46 H 5.813767 6.882155 8.457147 6.374404 4.037658 47 H 5.373988 6.966355 8.862330 7.533058 5.145579 48 H 6.703997 8.113986 9.926098 8.087178 5.701102 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397842 6.060030 4.768067 4.402619 47 H 4.898592 6.877922 5.989141 4.920126 4.819582 48 H 3.556900 5.136203 4.548392 4.419694 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718501610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3049 2479. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 -0.000000728 -0.000000642 2 9 0.000000044 -0.000000000 -0.000000056 3 9 0.000000799 0.000001212 0.000000471 4 8 0.000000149 0.000000277 0.000000201 5 7 -0.000000430 0.000000234 0.000000571 6 7 -0.000000483 0.000000146 0.000000666 7 7 -0.000000603 0.000000549 0.000001114 8 7 0.000000015 -0.000000279 -0.000000266 9 7 -0.000000290 -0.000000426 -0.000000052 10 6 -0.000000650 0.000000523 0.000000895 11 6 -0.000000378 0.000000396 0.000000706 12 6 -0.000000328 -0.000000021 0.000000271 13 6 0.000000126 0.000000126 0.000000039 14 6 0.000000164 -0.000000125 -0.000000297 15 6 0.000000648 0.000000045 -0.000000504 16 6 0.000000176 -0.000000401 -0.000000368 17 6 -0.000000262 -0.000000934 -0.000000588 18 6 -0.000000071 -0.000000506 -0.000000584 19 6 -0.000000462 -0.000000330 -0.000000300 20 6 -0.000000182 -0.000000577 -0.000000287 21 6 -0.000000370 -0.000000719 -0.000000391 22 6 -0.000000399 -0.000000806 -0.000000356 23 6 -0.000000195 -0.000000502 -0.000000153 24 6 -0.000000017 -0.000000201 -0.000000113 25 6 -0.000000020 -0.000000328 -0.000000269 26 6 0.000000236 0.000000399 0.000000128 27 6 0.000000448 0.000000694 0.000000270 28 6 0.000000603 0.000000910 0.000000362 29 6 0.000000532 0.000000854 0.000000307 30 6 0.000000374 0.000000518 0.000000182 31 6 0.000000269 0.000000287 0.000000077 32 1 -0.000000738 0.000000533 0.000001130 33 1 -0.000000389 0.000000394 0.000000719 34 1 0.000000134 0.000000139 -0.000000068 35 1 0.000000119 -0.000000290 -0.000000386 36 1 -0.000000337 -0.000001117 -0.000000747 37 1 -0.000000534 -0.000001024 -0.000000510 38 1 -0.000000628 -0.000000959 -0.000000391 39 1 0.000000095 0.000000036 -0.000000077 40 1 0.000000173 -0.000000020 -0.000000179 41 1 0.000000490 0.000000759 0.000000296 42 1 0.000000681 0.000001020 0.000000369 43 1 0.000000342 0.000000446 0.000000130 44 1 -0.000000346 -0.000000133 0.000000183 45 1 -0.000000398 -0.000000199 0.000000151 46 1 0.000000666 0.000000132 -0.000000442 47 1 0.000000669 -0.000000170 -0.000000752 48 1 0.000000720 0.000000169 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000484 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 0.000000026 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 66 DE= 3.82D-11 DEPred=-1.74D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00239 0.00302 0.00356 0.00693 Eigenvalues --- 0.00817 0.00962 0.01395 0.01560 0.01631 Eigenvalues --- 0.01794 0.01877 0.02023 0.02061 0.02068 Eigenvalues --- 0.02129 0.02140 0.02168 0.02175 0.02186 Eigenvalues --- 0.02196 0.02203 0.02208 0.02227 0.02233 Eigenvalues --- 0.02246 0.02252 0.02263 0.02269 0.02384 Eigenvalues --- 0.02433 0.02479 0.02919 0.03145 0.04467 Eigenvalues --- 0.04700 0.04881 0.05167 0.05390 0.05554 Eigenvalues --- 0.05607 0.05955 0.06514 0.06723 0.07279 Eigenvalues --- 0.07329 0.08315 0.08847 0.09680 0.12608 Eigenvalues --- 0.14972 0.15394 0.15854 0.15924 0.15956 Eigenvalues --- 0.15988 0.15999 0.16002 0.16007 0.16011 Eigenvalues --- 0.16013 0.16105 0.16141 0.16809 0.18778 Eigenvalues --- 0.19093 0.19781 0.21012 0.21873 0.22070 Eigenvalues --- 0.22235 0.22796 0.22978 0.23432 0.23697 Eigenvalues --- 0.24011 0.24352 0.24769 0.24894 0.24918 Eigenvalues --- 0.25100 0.25117 0.25273 0.25847 0.26650 Eigenvalues --- 0.27905 0.29175 0.29985 0.30334 0.31391 Eigenvalues --- 0.32713 0.33338 0.33831 0.34452 0.34529 Eigenvalues --- 0.34609 0.34700 0.34812 0.35059 0.35332 Eigenvalues --- 0.35416 0.35468 0.35474 0.35492 0.35510 Eigenvalues --- 0.35689 0.35984 0.35989 0.36253 0.36395 Eigenvalues --- 0.38593 0.39716 0.41173 0.41918 0.42361 Eigenvalues --- 0.43185 0.44349 0.45394 0.45989 0.46561 Eigenvalues --- 0.46752 0.46918 0.47230 0.47561 0.47781 Eigenvalues --- 0.48044 0.48199 0.49711 0.50617 0.52329 Eigenvalues --- 0.52636 0.53521 0.54584 0.56014 0.59198 Eigenvalues --- 0.63035 0.66827 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.80862375D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05588110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 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 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.873872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976556 6.690075 2 9 0 -2.017275 10.804809 2.789890 3 9 0 2.371009 9.380269 -0.060161 4 8 0 1.086111 8.435269 4.457241 5 7 0 1.114043 11.201012 5.099611 6 7 0 2.097953 10.929543 5.983437 7 7 0 2.721437 12.601898 4.591102 8 7 0 -0.484288 7.381162 6.490652 9 7 0 3.759693 4.203457 11.983767 10 6 0 3.035328 11.794271 5.636912 11 6 0 1.504554 12.195388 4.278942 12 6 0 -0.112842 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348774 8.336834 4.372334 15 6 0 -1.355691 7.109375 3.451680 16 6 0 -1.468508 7.891454 5.803970 17 6 0 -2.181134 7.280767 8.049667 18 6 0 -0.860608 7.035203 7.770818 19 6 0 2.978833 4.687717 11.271182 20 6 0 0.126609 6.441838 8.683644 21 6 0 -0.106638 6.377028 10.065282 22 6 0 0.822410 5.801228 10.916235 23 6 0 2.016672 5.281576 10.396192 24 6 0 2.265173 5.349610 9.018682 25 6 0 1.326810 5.924780 8.175839 26 6 0 0.059175 9.650889 2.719801 27 6 0 1.176784 9.302217 1.959863 28 6 0 1.284509 9.731896 0.645653 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808048 10.865458 0.782489 31 6 0 -0.913194 10.435053 2.095243 32 1 0 3.978305 11.847463 6.164128 33 1 0 0.877827 12.587126 3.489885 34 1 0 0.930479 8.013149 5.323460 35 1 0 -2.212017 8.965311 4.135452 36 1 0 -2.731226 7.072858 8.956076 37 1 0 -1.014811 6.796854 10.485658 38 1 0 0.635268 5.758238 11.983825 39 1 0 3.189857 4.949293 8.616834 40 1 0 1.514950 5.971747 7.109122 41 1 0 1.957078 8.698087 2.405424 42 1 0 0.430826 10.827304 -0.992945 43 1 0 -1.601442 11.471653 0.359182 44 1 0 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6.333322 9.534108 4.991321 5.910105 18 C 2.544038 6.352751 8.790160 4.090194 5.328092 19 C 8.191613 11.589315 12.279611 8.003520 9.164538 20 C 3.984008 7.639902 9.493463 4.770419 6.039045 21 C 4.701755 8.728523 10.848170 6.091727 7.029850 22 C 6.076025 9.956762 11.648561 6.980423 7.942030 23 C 6.766863 10.229108 11.236554 6.788436 7.994263 24 C 6.296975 9.321824 9.933922 5.631893 7.136044 25 C 4.981518 8.000377 8.992356 4.493158 6.111226 26 C 5.262797 2.376571 3.625742 2.356062 3.029707 27 C 6.423864 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737570 31 C 5.599677 1.355821 4.067471 3.684480 3.704404 32 H 7.964635 6.958419 6.885654 4.787621 3.123314 33 H 6.800495 3.471061 5.011622 4.268146 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287404 6.227318 3.355911 4.121970 36 H 2.450494 7.242861 10.613646 6.055389 6.833746 37 H 4.426247 8.734614 11.373307 6.590909 7.275860 38 H 6.774121 10.818147 12.696043 8.001201 8.788938 39 H 7.122381 9.764967 9.777234 5.820652 7.467520 40 H 4.923666 7.381793 7.984327 3.644903 5.616412 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469805 44 H 4.161944 2.314435 6.137413 3.360147 2.074141 45 H 3.484486 3.837617 6.773776 2.732958 2.039984 46 H 4.214182 4.653053 5.476692 2.616752 5.173927 47 H 3.468725 4.393657 6.576744 3.938782 5.960585 48 H 4.611240 3.474211 4.883680 3.353694 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417720 6.414129 0.000000 9 N 9.165456 11.236693 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921075 0.000000 11 C 2.204493 1.320416 5.658969 11.327883 2.085245 12 C 2.429163 3.602034 3.377885 10.060017 3.468596 13 C 3.304729 4.413362 2.976944 10.026384 4.294693 14 C 4.604098 5.899597 2.479499 10.055603 5.724804 15 C 5.738566 6.934628 3.173100 10.363784 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991114 8.019433 2.306489 7.761469 7.307843 18 C 5.207081 7.343686 1.378452 6.864030 6.510038 19 C 8.227794 10.359729 6.488553 1.162767 9.069250 20 C 5.596143 7.837625 2.462670 5.394484 6.811150 21 C 6.499775 8.758634 3.732143 4.832547 7.670002 22 C 7.229047 9.479595 4.877442 3.510003 8.287630 23 C 7.167883 9.369251 5.090806 2.592461 8.130412 24 C 6.354237 8.509249 4.251785 3.512689 7.318685 25 C 5.518056 7.705792 2.870711 4.835513 6.619374 26 C 4.054983 4.392933 4.434674 11.366152 4.686269 27 C 4.436878 4.494137 5.194003 11.538953 4.815102 28 C 5.530641 5.086084 6.543593 12.854689 5.677273 29 C 6.223358 5.561146 7.216237 13.942408 6.358494 30 C 5.958087 5.475219 6.695391 13.809965 6.260963 31 C 4.942628 4.912746 5.369342 12.587755 5.475557 32 H 2.100226 2.150186 6.322120 9.609725 1.081661 33 H 3.233278 2.147509 6.161333 12.277503 3.145338 34 H 3.209971 4.980009 1.939926 8.177891 4.338839 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857957 8.908132 3.349940 7.715724 8.158537 37 H 6.858455 9.077658 4.072216 5.636126 8.055317 38 H 8.055216 10.287863 5.836287 3.489895 9.081700 39 H 6.624985 8.659578 4.892237 3.495314 7.467097 40 H 5.117304 7.194091 2.523075 5.650477 6.195219 41 H 4.219172 4.538851 4.937980 10.732929 4.603422 42 H 7.173539 6.291078 8.289605 14.944957 7.188425 43 H 6.753639 6.154176 7.454869 14.720713 7.032649 44 H 3.256412 3.964567 4.097181 10.995524 4.117108 45 H 2.506690 4.183898 2.765153 9.239663 3.738894 46 H 5.634496 6.952883 2.992055 9.638430 6.658671 47 H 6.632910 7.925447 3.468263 10.536383 7.740584 48 H 6.093632 6.953547 4.180966 11.328253 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208062 4.788192 4.820247 3.915466 4.674635 18 C 6.664435 4.388022 4.275555 3.671817 4.348053 19 C 10.364847 8.981352 8.941569 8.924031 9.262675 20 C 7.375871 5.370805 5.290337 4.935095 5.478711 21 C 8.362475 6.411692 6.534265 6.147634 6.770244 22 C 9.241443 7.494050 7.602561 7.346154 7.885110 23 C 9.245745 7.690041 7.640430 7.546369 7.933469 24 C 8.361121 6.846780 6.609622 6.600960 6.870149 25 C 7.384980 5.646638 5.353180 5.238645 5.560284 26 C 3.315798 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667084 28 C 4.395225 4.725833 3.809248 4.771638 4.660693 29 C 4.718083 5.085877 4.353233 5.125937 5.099411 30 C 4.397957 4.398237 3.851348 4.424174 4.640329 31 C 3.703083 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626674 7.632717 33 H 1.081136 2.864008 3.581320 4.878673 5.915726 34 H 4.348758 2.649792 1.923948 2.490864 3.089813 35 H 4.926143 2.741778 2.169481 1.093748 2.155305 36 H 8.127591 5.746486 5.879532 4.951717 5.673783 37 H 8.603179 6.560215 6.823127 6.313145 7.049164 38 H 10.077588 8.354360 8.563929 8.277703 8.864931 39 H 8.611820 7.306293 6.952692 7.077456 7.211573 40 H 6.836939 5.159949 4.636923 4.613519 4.786613 41 H 3.993239 3.821021 2.723372 3.863664 3.820091 42 H 5.551336 6.133885 5.437069 6.177025 6.063772 43 H 5.053268 5.079350 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188689 2.822060 4.231916 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063203 4.221516 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160213 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309394 6.772738 27 C 4.874934 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762108 29 C 6.579097 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531327 6.856556 6.616184 11.505547 7.773930 32 H 6.741475 7.896116 7.011018 8.851153 7.099598 33 H 5.736690 7.635855 7.223045 11.285542 8.081090 34 H 2.449661 4.201276 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595044 2.151185 41 H 4.892383 7.140803 6.284265 9.784106 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878354 44 H 3.392247 5.150905 5.019927 9.901022 6.141741 45 H 2.548464 3.918957 3.537079 8.146964 4.487901 46 H 2.767501 4.802510 4.192122 8.574531 5.087121 47 H 2.691465 4.483703 4.393809 9.427065 5.577743 48 H 3.436175 5.707916 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087571 9.047080 7.939983 6.727491 27 C 8.712160 9.622843 9.383103 8.163003 7.075871 28 C 10.095537 11.006750 10.743111 9.501250 8.437988 29 C 10.854742 11.865673 11.728575 10.541307 9.396684 30 C 10.334807 11.445420 11.470923 10.378061 9.144919 31 C 8.979957 10.114077 10.200402 9.159572 7.895178 32 H 7.863296 8.312590 8.054144 7.301054 6.793790 33 H 9.097820 10.059928 10.117563 9.212706 8.157610 34 H 5.122245 6.015265 5.862928 4.746632 3.557307 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933083 4.252951 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061632 8.690712 7.419057 6.433208 42 H 11.932234 12.932259 12.766457 11.558660 10.435714 43 H 11.063364 12.226207 12.334884 11.287916 10.022105 44 H 7.104927 8.264800 8.581040 7.804133 6.566946 45 H 5.426160 6.531052 6.836347 6.118652 4.925808 46 H 6.444850 7.430749 7.308466 6.149042 4.919368 47 H 6.777237 7.931293 8.083851 7.115996 5.805100 48 H 7.833632 8.935939 8.936118 7.822014 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657088 6.495054 7.264922 7.268807 33 H 3.143996 3.636065 4.050603 4.069361 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343110 9.152547 10.522692 11.167987 10.523677 38 H 10.065126 10.645790 12.031859 12.861337 12.395031 39 H 8.165854 8.204613 9.489119 10.621760 10.600058 40 H 5.909442 6.141763 7.481194 8.488839 8.328926 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192812 3.930581 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517476 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436906 4.969701 4.928085 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853702 8.695379 8.562222 5.242913 5.204745 37 H 9.145812 8.313571 9.276322 5.649054 6.816203 38 H 11.047823 9.062198 10.901356 7.037915 8.943674 39 H 9.458316 7.363570 9.485124 5.033719 8.086497 40 H 7.138345 6.440898 7.567565 2.774441 5.629780 41 H 3.369232 5.303940 4.179169 3.168277 4.521699 42 H 3.390745 8.052889 4.836584 6.932971 6.062350 43 H 2.135914 8.060534 4.146367 6.558652 4.573267 44 H 2.800121 5.152982 2.699875 3.637905 2.572082 45 H 4.103608 4.586086 3.797629 2.551768 3.016619 46 H 4.248950 7.402227 6.237020 2.666755 3.062500 47 H 4.430937 8.585878 6.843243 3.901288 2.516596 48 H 3.068134 7.892713 5.739311 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315573 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816858 10.106219 7.358996 5.454648 42 H 11.094028 12.251233 13.933190 11.597893 9.507641 43 H 9.722777 11.168858 13.144516 11.562289 9.247840 44 H 6.042591 7.113408 9.072105 8.320242 6.123778 45 H 4.824922 5.522151 7.348651 6.693033 4.614296 46 H 5.813763 6.882155 8.457146 6.374397 4.037648 47 H 5.373987 6.966360 8.862334 7.533051 5.145569 48 H 6.703996 8.113986 9.926098 8.087173 5.701096 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496102 6.397843 6.060032 4.768068 4.402619 47 H 4.898589 6.877919 5.989141 4.920126 4.819583 48 H 3.556894 5.136200 4.548394 4.419694 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717413581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2072 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2985 2783. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000066 -0.000000780 -0.000000636 2 9 0.000000034 0.000000002 -0.000000030 3 9 0.000000766 0.000001232 0.000000491 4 8 0.000000157 0.000000302 0.000000147 5 7 -0.000000353 0.000000097 0.000000532 6 7 -0.000000578 0.000000304 0.000000665 7 7 -0.000000553 0.000000515 0.000000987 8 7 0.000000041 -0.000000309 -0.000000337 9 7 -0.000000352 -0.000000390 -0.000000108 10 6 -0.000000592 0.000000443 0.000000995 11 6 -0.000000533 0.000000490 0.000000837 12 6 -0.000000235 -0.000000003 0.000000211 13 6 0.000000109 0.000000091 0.000000049 14 6 0.000000233 -0.000000105 -0.000000307 15 6 0.000000585 -0.000000012 -0.000000503 16 6 -0.000000005 -0.000000396 -0.000000449 17 6 -0.000000232 -0.000000858 -0.000000604 18 6 -0.000000147 -0.000000571 -0.000000414 19 6 -0.000000198 -0.000000492 -0.000000054 20 6 -0.000000184 -0.000000531 -0.000000354 21 6 -0.000000411 -0.000000791 -0.000000399 22 6 -0.000000510 -0.000000723 -0.000000326 23 6 -0.000000264 -0.000000460 -0.000000235 24 6 -0.000000033 -0.000000207 -0.000000232 25 6 0.000000009 -0.000000243 -0.000000252 26 6 0.000000258 0.000000385 0.000000111 27 6 0.000000445 0.000000700 0.000000266 28 6 0.000000630 0.000000906 0.000000329 29 6 0.000000560 0.000000845 0.000000310 30 6 0.000000371 0.000000521 0.000000172 31 6 0.000000245 0.000000273 0.000000076 32 1 -0.000000702 0.000000543 0.000001138 33 1 -0.000000391 0.000000408 0.000000724 34 1 0.000000121 0.000000147 -0.000000008 35 1 0.000000151 -0.000000257 -0.000000361 36 1 -0.000000326 -0.000001086 -0.000000745 37 1 -0.000000546 -0.000001017 -0.000000498 38 1 -0.000000611 -0.000000965 -0.000000360 39 1 0.000000121 0.000000013 -0.000000074 40 1 0.000000179 -0.000000045 -0.000000207 41 1 0.000000487 0.000000771 0.000000306 42 1 0.000000687 0.000001022 0.000000372 43 1 0.000000336 0.000000448 0.000000129 44 1 -0.000000357 -0.000000131 0.000000176 45 1 -0.000000409 -0.000000217 0.000000141 46 1 0.000000667 0.000000142 -0.000000453 47 1 0.000000676 -0.000000177 -0.000000756 48 1 0.000000719 0.000000169 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000016 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 67 DE= -1.05D-11 DEPred=-1.87D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00248 0.00303 0.00356 0.00686 Eigenvalues --- 0.00814 0.00962 0.01396 0.01552 0.01628 Eigenvalues --- 0.01794 0.01876 0.02023 0.02060 0.02068 Eigenvalues --- 0.02129 0.02141 0.02170 0.02175 0.02186 Eigenvalues --- 0.02195 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02245 0.02252 0.02264 0.02268 0.02383 Eigenvalues --- 0.02437 0.02479 0.02923 0.03148 0.04463 Eigenvalues --- 0.04701 0.04857 0.05176 0.05396 0.05558 Eigenvalues --- 0.05607 0.05959 0.06513 0.06728 0.07250 Eigenvalues --- 0.07330 0.08315 0.08856 0.09673 0.12611 Eigenvalues --- 0.15056 0.15403 0.15860 0.15927 0.15932 Eigenvalues --- 0.15987 0.15999 0.16002 0.16007 0.16010 Eigenvalues --- 0.16014 0.16105 0.16141 0.16808 0.18785 Eigenvalues --- 0.19124 0.19662 0.21020 0.21933 0.22069 Eigenvalues --- 0.22214 0.22878 0.22984 0.23439 0.23696 Eigenvalues --- 0.24007 0.24199 0.24751 0.24897 0.24921 Eigenvalues --- 0.25098 0.25115 0.25270 0.25842 0.26618 Eigenvalues --- 0.27899 0.29198 0.29961 0.30310 0.31409 Eigenvalues --- 0.32695 0.33339 0.33927 0.34456 0.34529 Eigenvalues --- 0.34613 0.34702 0.34815 0.35064 0.35332 Eigenvalues --- 0.35416 0.35466 0.35474 0.35491 0.35507 Eigenvalues --- 0.35689 0.35984 0.35988 0.36272 0.36411 Eigenvalues --- 0.38592 0.39771 0.41189 0.41924 0.42363 Eigenvalues --- 0.43148 0.44335 0.45393 0.45803 0.46567 Eigenvalues --- 0.46712 0.46918 0.47379 0.47608 0.47774 Eigenvalues --- 0.48037 0.48216 0.49712 0.50667 0.52303 Eigenvalues --- 0.52613 0.53567 0.54597 0.56054 0.59203 Eigenvalues --- 0.63035 0.66847 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.52684988D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02466545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 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1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.899086D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976562 6.690077 2 9 0 -2.017277 10.804805 2.789889 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114040 11.201014 5.099611 6 7 0 2.097951 10.929544 5.983435 7 7 0 2.721431 12.601903 4.591104 8 7 0 -0.484288 7.381159 6.490651 9 7 0 3.759690 4.203450 11.983766 10 6 0 3.035325 11.794274 5.636911 11 6 0 1.504548 12.195393 4.278944 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348773 8.336832 4.372333 15 6 0 -1.355687 7.109372 3.451680 16 6 0 -1.468507 7.891453 5.803969 17 6 0 -2.181132 7.280773 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978831 4.687712 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106634 6.377035 10.065283 22 6 0 0.822414 5.801233 10.916235 23 6 0 2.016671 5.281573 10.396191 24 6 0 2.265169 5.349600 9.018680 25 6 0 1.326806 5.924771 8.175838 26 6 0 0.059176 9.650888 2.719801 27 6 0 1.176786 9.302219 1.959863 28 6 0 1.284511 9.731899 0.645653 29 6 0 0.311470 10.509838 0.036798 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435051 2.095242 32 1 0 3.978303 11.847466 6.164126 33 1 0 0.877820 12.587131 3.489890 34 1 0 0.930480 8.013150 5.323459 35 1 0 -2.212016 8.965308 4.135450 36 1 0 -2.731223 7.072867 8.956079 37 1 0 -1.014803 6.796868 10.485659 38 1 0 0.635274 5.758248 11.983826 39 1 0 3.189850 4.949276 8.616832 40 1 0 1.514944 5.971733 7.109119 41 1 0 1.957081 8.698091 2.405425 42 1 0 0.430827 10.827305 -0.992944 43 1 0 -1.601442 11.471650 0.359181 44 1 0 -0.937900 11.093216 4.816801 45 1 0 -0.267780 10.114799 6.135103 46 1 0 -0.468138 6.498719 3.631732 47 1 0 -2.243982 6.499168 3.635060 48 1 0 -1.360439 7.415297 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435521 3.911130 5.614117 2.839499 0.000000 6 N 5.901497 5.210508 6.244986 3.094267 1.350156 7 N 7.622769 5.378595 5.668858 4.478060 2.191980 8 N 2.556527 5.269445 7.420399 2.777060 4.368173 9 N 9.351332 12.707423 13.182719 9.039076 10.166462 10 C 7.187353 5.883313 6.222968 4.058813 2.081342 11 C 6.600505 4.068694 5.244377 3.787532 1.347137 12 C 4.086386 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717673 3.812072 5.601634 2.954919 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333319 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790161 4.090194 5.328090 19 C 8.191613 11.589316 12.279612 8.003522 9.164542 20 C 3.984008 7.639901 9.493464 4.770419 6.039046 21 C 4.701755 8.728521 10.848169 6.091725 7.029845 22 C 6.076025 9.956761 11.648560 6.980422 7.942028 23 C 6.766863 10.229109 11.236556 6.788437 7.994266 24 C 6.296975 9.321827 9.933925 5.631897 7.136053 25 C 4.981518 8.000379 8.992359 4.493161 6.111234 26 C 5.262795 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645132 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920043 2.344263 3.608636 4.795567 4.737570 31 C 5.599675 1.355821 4.067471 3.684480 3.704404 32 H 7.964630 6.958418 6.885649 4.787620 3.123314 33 H 6.800488 3.471062 5.011628 4.268150 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200981 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613647 6.055388 6.833739 37 H 4.426247 8.734609 11.373304 6.590905 7.275850 38 H 6.774121 10.818145 12.696041 8.001199 8.788933 39 H 7.122381 9.764971 9.777240 5.820658 7.467533 40 H 4.923665 7.381797 7.984333 3.644910 5.616425 41 H 6.563625 4.514596 2.591490 2.244463 3.772794 42 H 8.869625 4.505945 2.593898 5.987968 6.142122 43 H 7.358558 2.554592 4.508891 5.765124 5.469805 44 H 4.161937 2.314435 6.137412 3.360147 2.074141 45 H 3.484479 3.837617 6.773775 2.732958 2.039984 46 H 4.214186 4.653054 5.476695 2.616752 5.173928 47 H 3.468731 4.393657 6.576746 3.938782 5.960585 48 H 4.611244 3.474212 4.883682 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417722 6.414132 0.000000 9 N 9.165462 11.236701 7.634363 0.000000 10 C 1.321554 1.358127 5.708952 9.921082 0.000000 11 C 2.204493 1.320416 5.658972 11.327890 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468597 13 C 3.304729 4.413363 2.976944 10.026385 4.294693 14 C 4.604098 5.899598 2.479499 10.055602 5.724804 15 C 5.738565 6.934629 3.173098 10.363781 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991110 8.019428 2.306489 7.761469 7.307839 18 C 5.207081 7.343686 1.378452 6.864030 6.510038 19 C 8.227799 10.359736 6.488553 1.162767 9.069257 20 C 5.596144 7.837627 2.462670 5.394484 6.811151 21 C 6.499771 8.758629 3.732142 4.832547 7.669998 22 C 7.229045 9.479593 4.877441 3.510004 8.287628 23 C 7.167887 9.369256 5.090806 2.592462 8.130417 24 C 6.354247 8.509261 4.251785 3.512689 7.318697 25 C 5.518066 7.705803 2.870711 4.835513 6.619385 26 C 4.054982 4.392934 4.434674 11.366153 4.686268 27 C 4.436876 4.494138 5.194004 11.538954 4.815100 28 C 5.530638 5.086084 6.543594 12.854690 5.677271 29 C 6.223356 5.561146 7.216237 13.942410 6.358492 30 C 5.958086 5.475219 6.695392 13.809967 6.260962 31 C 4.942628 4.912746 5.369342 12.587756 5.475556 32 H 2.100226 2.150186 6.322122 9.609733 1.081661 33 H 3.233278 2.147509 6.161335 12.277509 3.145338 34 H 3.209971 4.980011 1.939927 8.177892 4.338840 35 H 5.084201 6.145840 3.322882 10.951375 6.147522 36 H 6.857951 8.908125 3.349940 7.715724 8.158531 37 H 6.858446 9.077647 4.072215 5.636127 8.055307 38 H 8.055211 10.287858 5.836286 3.489896 9.081695 39 H 6.625000 8.659596 4.892237 3.495314 7.467115 40 H 5.117320 7.194107 2.523076 5.650477 6.195236 41 H 4.219169 4.538852 4.937981 10.732931 4.603419 42 H 7.173537 6.291078 8.289605 14.944959 7.188423 43 H 6.753638 6.154176 7.454869 14.720715 7.032648 44 H 3.256412 3.964566 4.097182 10.995527 4.117109 45 H 2.506691 4.183898 2.765154 9.239666 3.738895 46 H 5.634495 6.952884 2.992053 9.638426 6.658671 47 H 6.632909 7.925448 3.468261 10.536380 7.740584 48 H 6.093631 6.953548 4.180964 11.328250 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208057 4.788187 4.820245 3.915466 4.674638 18 C 6.664434 4.388020 4.275554 3.671817 4.348053 19 C 10.364852 8.981355 8.941570 8.924031 9.262672 20 C 7.375872 5.370805 5.290337 4.935095 5.478710 21 C 8.362471 6.411688 6.534263 6.147633 6.770244 22 C 9.241440 7.494048 7.602560 7.346153 7.885109 23 C 9.245749 7.690043 7.640431 7.546369 7.933467 24 C 8.361132 6.846786 6.609625 6.600960 6.870145 25 C 7.384989 5.646643 5.353183 5.238645 5.560281 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640330 31 C 3.703085 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221576 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878675 5.915730 34 H 4.348761 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127584 5.746480 5.879530 4.951717 5.673786 37 H 8.603169 6.560208 6.823123 6.313143 7.049165 38 H 10.077583 8.354356 8.563927 8.277703 8.864930 39 H 8.611836 7.306302 6.952697 7.077457 7.211568 40 H 6.836954 5.159958 4.636929 4.613519 4.786607 41 H 3.993242 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053269 5.079349 4.700523 5.098658 5.352888 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914649 11.883450 8.762108 29 C 6.579097 8.991441 8.559317 12.931486 9.557759 30 C 5.873344 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741475 7.896112 7.011018 8.851161 7.099600 33 H 5.736690 7.635850 7.223044 11.285547 8.081091 34 H 2.449661 4.201276 3.186524 7.115453 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784107 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628323 43 H 6.517760 8.777419 8.669674 13.640838 9.878353 44 H 3.392246 5.150900 5.019925 9.901025 6.141741 45 H 2.548463 3.918951 3.537077 8.146967 4.487901 46 H 2.767501 4.802512 4.192121 8.574528 5.087119 47 H 2.691466 4.483707 4.393809 9.427063 5.577742 48 H 3.436175 5.707918 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087570 9.047081 7.939986 6.727494 27 C 8.712159 9.622842 9.383104 8.163007 7.075875 28 C 10.095535 11.006749 10.743112 9.501254 8.437991 29 C 10.854740 11.865672 11.728576 10.541309 9.396686 30 C 10.334805 11.445418 11.470923 10.378063 9.144922 31 C 8.979955 10.114076 10.200402 9.159575 7.895181 32 H 7.863292 8.312588 8.054150 7.301067 6.793801 33 H 9.097816 10.059925 10.117567 9.212715 8.157619 34 H 5.122243 6.015264 5.862928 4.746636 3.557311 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252951 5.274955 5.285593 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061631 8.690713 7.419060 6.433212 42 H 11.932232 12.932258 12.766458 11.558663 10.435717 43 H 11.063362 12.226206 12.334884 11.287919 10.022107 44 H 7.104923 8.264798 8.581042 7.804138 6.566951 45 H 5.426156 6.531050 6.836349 6.118658 4.925814 46 H 6.444849 7.430747 7.308463 6.149037 4.919364 47 H 6.777238 7.931294 8.083849 7.115991 5.805095 48 H 7.833632 8.935938 8.936116 7.822010 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657084 6.495051 7.264919 7.268805 33 H 3.144001 3.636071 4.050609 4.069366 3.624409 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213573 37 H 8.343106 9.152543 10.522688 11.167983 10.523673 38 H 10.065123 10.645788 12.031857 12.861335 12.395029 39 H 8.165859 8.204619 9.489124 10.621765 10.600062 40 H 5.909447 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655206 4.737288 5.442464 5.225144 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969701 4.928089 0.000000 35 H 2.830112 7.123371 4.804315 3.491884 0.000000 36 H 7.853700 8.695374 8.562215 5.242912 5.204745 37 H 9.145808 8.313561 9.276312 5.649051 6.816202 38 H 11.047821 9.062192 10.901350 7.037913 8.943674 39 H 9.458321 7.363589 9.485138 5.033723 8.086498 40 H 7.138349 6.440916 7.567579 2.774448 5.629781 41 H 3.369232 5.303936 4.179175 3.168277 4.521699 42 H 3.390745 8.052885 4.836589 6.932971 6.062350 43 H 2.135914 8.060532 4.146369 6.558652 4.573266 44 H 2.800121 5.152983 2.699873 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248951 7.402226 6.237025 2.666753 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816855 10.106217 7.359001 5.454654 42 H 11.094027 12.251229 13.933187 11.597897 9.507646 43 H 9.722775 11.168854 13.144514 11.562294 9.247844 44 H 6.042585 7.113401 9.072101 8.320249 6.123786 45 H 4.824915 5.522142 7.348647 6.693042 4.614305 46 H 5.813766 6.882155 8.457145 6.374391 4.037642 47 H 5.373992 6.966364 8.862335 7.533044 5.145561 48 H 6.703999 8.113986 9.926097 8.087168 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397845 6.060034 4.768068 4.402618 47 H 4.898591 6.877921 5.989141 4.920126 4.819583 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716948928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2718 2651. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 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 -0.000000120 -0.000000790 -0.000000667 2 9 0.000000052 -0.000000007 -0.000000054 3 9 0.000000783 0.000001217 0.000000476 4 8 0.000000167 0.000000287 0.000000103 5 7 -0.000000496 0.000000308 0.000000555 6 7 -0.000000458 0.000000104 0.000000719 7 7 -0.000000714 0.000000563 0.000001090 8 7 0.000000040 -0.000000326 -0.000000239 9 7 -0.000000329 -0.000000402 -0.000000086 10 6 -0.000000617 0.000000528 0.000000902 11 6 -0.000000277 0.000000376 0.000000660 12 6 -0.000000358 -0.000000014 0.000000261 13 6 0.000000130 0.000000091 0.000000030 14 6 0.000000226 -0.000000120 -0.000000306 15 6 0.000000605 0.000000018 -0.000000518 16 6 0.000000032 -0.000000342 -0.000000397 17 6 -0.000000152 -0.000000883 -0.000000612 18 6 -0.000000101 -0.000000571 -0.000000436 19 6 -0.000000080 -0.000000567 0.000000054 20 6 -0.000000181 -0.000000541 -0.000000373 21 6 -0.000000409 -0.000000779 -0.000000509 22 6 -0.000000661 -0.000000662 -0.000000276 23 6 -0.000000321 -0.000000425 -0.000000298 24 6 -0.000000013 -0.000000182 -0.000000392 25 6 -0.000000103 -0.000000190 -0.000000222 26 6 0.000000250 0.000000398 0.000000129 27 6 0.000000451 0.000000687 0.000000276 28 6 0.000000623 0.000000908 0.000000343 29 6 0.000000543 0.000000853 0.000000304 30 6 0.000000366 0.000000524 0.000000187 31 6 0.000000234 0.000000302 0.000000080 32 1 -0.000000729 0.000000534 0.000001142 33 1 -0.000000383 0.000000378 0.000000747 34 1 0.000000119 0.000000127 0.000000017 35 1 0.000000147 -0.000000253 -0.000000362 36 1 -0.000000344 -0.000001093 -0.000000758 37 1 -0.000000522 -0.000001038 -0.000000488 38 1 -0.000000592 -0.000000977 -0.000000328 39 1 0.000000153 -0.000000004 -0.000000062 40 1 0.000000193 -0.000000055 -0.000000177 41 1 0.000000490 0.000000758 0.000000302 42 1 0.000000682 0.000001019 0.000000371 43 1 0.000000346 0.000000444 0.000000126 44 1 -0.000000339 -0.000000127 0.000000191 45 1 -0.000000393 -0.000000214 0.000000154 46 1 0.000000674 0.000000139 -0.000000448 47 1 0.000000668 -0.000000177 -0.000000749 48 1 0.000000717 0.000000172 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000034 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 68 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00244 0.00302 0.00356 0.00688 Eigenvalues --- 0.00816 0.00962 0.01394 0.01564 0.01631 Eigenvalues --- 0.01794 0.01876 0.02025 0.02061 0.02068 Eigenvalues --- 0.02129 0.02140 0.02169 0.02175 0.02186 Eigenvalues --- 0.02195 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02246 0.02252 0.02263 0.02269 0.02384 Eigenvalues --- 0.02433 0.02479 0.02927 0.03145 0.04472 Eigenvalues --- 0.04707 0.04870 0.05176 0.05398 0.05558 Eigenvalues --- 0.05608 0.05960 0.06512 0.06725 0.07267 Eigenvalues --- 0.07338 0.08317 0.08854 0.09679 0.12614 Eigenvalues --- 0.15013 0.15378 0.15864 0.15926 0.15941 Eigenvalues --- 0.15986 0.15999 0.16003 0.16007 0.16013 Eigenvalues --- 0.16018 0.16105 0.16150 0.16820 0.18798 Eigenvalues --- 0.19111 0.19733 0.21020 0.21937 0.22048 Eigenvalues --- 0.22206 0.22865 0.22993 0.23449 0.23696 Eigenvalues --- 0.24012 0.24274 0.24751 0.24895 0.24919 Eigenvalues --- 0.25101 0.25117 0.25276 0.25846 0.26647 Eigenvalues --- 0.27888 0.29202 0.29953 0.30332 0.31387 Eigenvalues --- 0.32741 0.33365 0.33928 0.34458 0.34529 Eigenvalues --- 0.34616 0.34704 0.34814 0.35066 0.35333 Eigenvalues --- 0.35416 0.35462 0.35476 0.35491 0.35507 Eigenvalues --- 0.35692 0.35976 0.35989 0.36279 0.36409 Eigenvalues --- 0.38595 0.39763 0.41301 0.42070 0.42397 Eigenvalues --- 0.43109 0.44347 0.45385 0.45603 0.46565 Eigenvalues --- 0.46719 0.46916 0.47379 0.47616 0.47857 Eigenvalues --- 0.48062 0.48229 0.49707 0.50677 0.52312 Eigenvalues --- 0.52730 0.53563 0.54603 0.56046 0.59174 Eigenvalues --- 0.63007 0.66822 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.92300563D-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= 1.94167611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11015 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24154 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13705 D12 -3.10996 -0.00000 0.00000 -0.00000 -0.00000 -3.10996 D13 0.04028 0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57991 -0.00000 0.00000 -0.00000 -0.00000 -1.57992 D15 2.55659 0.00000 0.00000 -0.00000 -0.00000 2.55659 D16 0.51625 0.00000 0.00000 -0.00001 -0.00001 0.51625 D17 1.52253 -0.00000 0.00000 -0.00001 -0.00001 1.52252 D18 -0.62416 -0.00000 0.00000 -0.00001 -0.00001 -0.62416 D19 -2.66449 -0.00000 0.00000 -0.00001 -0.00001 -2.66450 D20 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D25 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D26 -0.00753 0.00000 0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12407 D28 0.01324 0.00000 0.00000 0.00000 0.00000 0.01324 D29 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D30 0.90230 0.00000 0.00000 -0.00000 -0.00000 0.90230 D31 3.01946 0.00000 0.00000 -0.00000 -0.00000 3.01946 D32 -1.15006 0.00000 0.00000 -0.00000 -0.00000 -1.15006 D33 3.03500 -0.00000 0.00000 -0.00000 -0.00000 3.03500 D34 -1.13102 -0.00000 0.00000 -0.00000 -0.00000 -1.13102 D35 0.98264 -0.00000 0.00000 -0.00000 -0.00000 0.98264 D36 -1.16069 0.00000 0.00000 -0.00000 -0.00000 -1.16069 D37 0.95647 0.00000 0.00000 0.00000 0.00000 0.95647 D38 3.07013 0.00000 0.00000 -0.00000 -0.00000 3.07013 D39 -1.04761 0.00000 0.00000 -0.00000 -0.00000 -1.04762 D40 1.08221 0.00000 0.00000 -0.00000 -0.00000 1.08221 D41 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D42 3.12204 -0.00000 0.00000 -0.00000 -0.00000 3.12204 D43 -1.03131 -0.00000 0.00000 -0.00000 -0.00000 -1.03131 D44 1.03235 -0.00000 0.00000 -0.00000 -0.00000 1.03235 D45 1.01547 -0.00000 0.00000 -0.00000 -0.00000 1.01547 D46 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D47 -1.07422 0.00000 0.00000 -0.00000 -0.00000 -1.07422 D48 -0.01719 0.00000 0.00000 0.00000 0.00000 -0.01719 D49 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D50 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 D51 -1.05943 0.00000 0.00000 0.00000 0.00000 -1.05943 D52 -2.11413 0.00000 0.00000 0.00000 0.00000 -2.11413 D53 1.04367 0.00000 0.00000 0.00000 0.00000 1.04367 D54 1.00421 0.00000 0.00000 -0.00000 -0.00000 1.00421 D55 3.10029 0.00000 0.00000 -0.00000 -0.00000 3.10029 D56 -1.09063 0.00000 0.00000 -0.00000 -0.00000 -1.09063 D57 -1.13586 -0.00000 0.00000 -0.00000 -0.00000 -1.13586 D58 0.96022 -0.00000 0.00000 -0.00000 -0.00000 0.96022 D59 3.05249 -0.00000 0.00000 -0.00000 -0.00000 3.05249 D60 3.08271 0.00000 0.00000 -0.00000 -0.00000 3.08271 D61 -1.10440 0.00000 0.00000 -0.00000 -0.00000 -1.10440 D62 0.98787 0.00000 0.00000 -0.00000 -0.00000 0.98787 D63 2.35818 0.00000 0.00000 0.00001 0.00001 2.35819 D64 -0.81067 0.00000 0.00000 0.00001 0.00001 -0.81066 D65 -1.77508 0.00000 0.00000 0.00001 0.00001 -1.77507 D66 1.33925 -0.00000 0.00000 0.00001 0.00001 1.33926 D67 0.29786 0.00000 0.00000 0.00001 0.00001 0.29787 D68 -2.87099 -0.00000 0.00000 0.00001 0.00001 -2.87098 D69 -0.01276 -0.00000 0.00000 -0.00000 -0.00000 -0.01276 D70 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D71 3.10187 -0.00000 0.00000 0.00000 0.00000 3.10187 D72 -0.02317 -0.00000 0.00000 0.00000 0.00000 -0.02317 D73 2.86688 0.00000 0.00000 0.00001 0.00001 2.86689 D74 -0.27713 0.00000 0.00000 0.00001 0.00001 -0.27712 D75 -0.29212 0.00000 0.00000 0.00001 0.00001 -0.29211 D76 2.84706 0.00000 0.00000 0.00001 0.00001 2.84707 D77 3.12772 0.00000 0.00000 0.00000 0.00000 3.12772 D78 -0.03405 0.00000 0.00000 0.00000 0.00000 -0.03405 D79 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D80 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00838 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D84 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0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.762406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976551 6.690074 2 9 0 -2.017275 10.804812 2.789892 3 9 0 2.371006 9.380266 -0.060163 4 8 0 1.086110 8.435268 4.457240 5 7 0 1.114046 11.201011 5.099611 6 7 0 2.097954 10.929541 5.983438 7 7 0 2.721442 12.601893 4.591102 8 7 0 -0.484289 7.381163 6.490652 9 7 0 3.759695 4.203463 11.983769 10 6 0 3.035331 11.794268 5.636913 11 6 0 1.504559 12.195384 4.278940 12 6 0 -0.112841 10.439033 5.104450 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348775 8.336835 4.372335 15 6 0 -1.355694 7.109376 3.451679 16 6 0 -1.468509 7.891454 5.803970 17 6 0 -2.181136 7.280763 8.049665 18 6 0 -0.860609 7.035202 7.770817 19 6 0 2.978835 4.687722 11.271184 20 6 0 0.126609 6.441838 8.683644 21 6 0 -0.106642 6.377022 10.065282 22 6 0 0.822407 5.801223 10.916234 23 6 0 2.016673 5.281580 10.396193 24 6 0 2.265178 5.349620 9.018683 25 6 0 1.326813 5.924788 8.175840 26 6 0 0.059174 9.650889 2.719801 27 6 0 1.176782 9.302216 1.959862 28 6 0 1.284507 9.731895 0.645652 29 6 0 0.311468 10.509838 0.036798 30 6 0 -0.808049 10.865460 0.782490 31 6 0 -0.913194 10.435054 2.095243 32 1 0 3.978307 11.847459 6.164130 33 1 0 0.877833 12.587121 3.489883 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965313 4.135454 36 1 0 -2.731228 7.072851 8.956074 37 1 0 -1.014818 6.796842 10.485656 38 1 0 0.635263 5.758228 11.983824 39 1 0 3.189865 4.949309 8.616836 40 1 0 1.514956 5.971759 7.109123 41 1 0 1.957076 8.698085 2.405423 42 1 0 0.430824 10.827304 -0.992945 43 1 0 -1.601441 11.471655 0.359183 44 1 0 -0.937896 11.093219 4.816803 45 1 0 -0.267777 10.114800 6.135103 46 1 0 -0.468145 6.498722 3.631729 47 1 0 -2.243989 6.499174 3.635060 48 1 0 -1.360446 7.415303 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646212 4.245678 4.790711 0.000000 5 N 5.435532 3.911130 5.614119 2.839498 0.000000 6 N 5.901506 5.210509 6.244992 3.094270 1.350156 7 N 7.622780 5.378596 5.668859 4.478057 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368169 9 N 9.351333 12.707422 13.182718 9.039074 10.166453 10 C 7.187363 5.883313 6.222975 4.058813 2.081342 11 C 6.600516 4.068694 5.244373 3.787527 1.347138 12 C 4.086396 3.019576 5.827839 2.423105 1.444259 13 C 4.035705 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879843 2.438352 3.846806 15 C 3.717667 3.812072 5.601631 2.954919 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256627 17 C 1.715562 6.333324 9.534108 4.991322 5.910109 18 C 2.544038 6.352752 8.790160 4.090195 5.328092 19 C 8.191613 11.589315 12.279611 8.003520 9.164534 20 C 3.984007 7.639901 9.493463 4.770419 6.039044 21 C 4.701755 8.728524 10.848172 6.091729 7.029853 22 C 6.076024 9.956763 11.648562 6.980425 7.942032 23 C 6.766864 10.229108 11.236554 6.788435 7.994259 24 C 6.296975 9.321822 9.933920 5.631890 7.136036 25 C 4.981518 8.000375 8.992353 4.493154 6.111218 26 C 5.262798 2.376571 3.625742 2.356062 3.029707 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030981 4.693092 29 C 7.835978 3.617952 2.350964 4.944109 5.172419 30 C 6.920047 2.344263 3.608636 4.795567 4.737570 31 C 5.599679 1.355821 4.067471 3.684480 3.704404 32 H 7.964639 6.958419 6.885658 4.787622 3.123314 33 H 6.800501 3.471061 5.011618 4.268143 2.137364 34 H 4.126055 4.785561 5.738250 0.976084 3.200979 35 H 2.840242 2.287404 6.227318 3.355911 4.121970 36 H 2.450494 7.242863 10.613646 6.055391 6.833750 37 H 4.426247 8.734617 11.373310 6.590913 7.275867 38 H 6.774120 10.818149 12.696046 8.001204 8.788942 39 H 7.122381 9.764963 9.777230 5.820648 7.467508 40 H 4.923666 7.381789 7.984323 3.644896 5.616399 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869627 4.505945 2.593898 5.987967 6.142123 43 H 7.358562 2.554592 4.508891 5.765124 5.469805 44 H 4.161949 2.314434 6.137413 3.360147 2.074142 45 H 3.484492 3.837617 6.773776 2.732958 2.039983 46 H 4.214179 4.653053 5.476691 2.616752 5.173927 47 H 3.468721 4.393657 6.576742 3.938782 5.960585 48 H 4.611238 3.474211 4.883679 3.353694 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414127 0.000000 9 N 9.165450 11.236687 7.634364 0.000000 10 C 1.321554 1.358126 5.708948 9.921068 0.000000 11 C 2.204493 1.320416 5.658967 11.327878 2.085245 12 C 2.429163 3.602034 3.377884 10.060015 3.468596 13 C 3.304730 4.413362 2.976943 10.026384 4.294694 14 C 4.604098 5.899597 2.479499 10.055604 5.724804 15 C 5.738566 6.934628 3.173101 10.363788 6.782665 16 C 4.688480 6.419889 1.304078 8.895241 5.961915 17 C 5.991117 8.019436 2.306489 7.761470 7.307847 18 C 5.207081 7.343687 1.378451 6.864031 6.510038 19 C 8.227789 10.359723 6.488554 1.162767 9.069244 20 C 5.596141 7.837623 2.462669 5.394484 6.811148 21 C 6.499778 8.758637 3.732143 4.832547 7.670006 22 C 7.229049 9.479597 4.877442 3.510004 8.287632 23 C 7.167878 9.369246 5.090806 2.592462 8.130406 24 C 6.354227 8.509238 4.251785 3.512690 7.318674 25 C 5.518047 7.705782 2.870710 4.835514 6.619364 26 C 4.054985 4.392934 4.434673 11.366152 4.686270 27 C 4.436881 4.494137 5.194003 11.538953 4.815105 28 C 5.530643 5.086084 6.543593 12.854689 5.677276 29 C 6.223360 5.561146 7.216236 13.942408 6.358496 30 C 5.958089 5.475220 6.695391 13.809965 6.260965 31 C 4.942630 4.912746 5.369342 12.587754 5.475558 32 H 2.100226 2.150186 6.322118 9.609717 1.081661 33 H 3.233278 2.147509 6.161331 12.277498 3.145338 34 H 3.209971 4.980007 1.939926 8.177891 4.338838 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857961 8.908137 3.349940 7.715725 8.158542 37 H 6.858463 9.077666 4.072216 5.636127 8.055326 38 H 8.055220 10.287868 5.836287 3.489896 9.081705 39 H 6.624971 8.659562 4.892237 3.495315 7.467080 40 H 5.117290 7.194075 2.523075 5.650477 6.195203 41 H 4.219175 4.538851 4.937980 10.732930 4.603424 42 H 7.173541 6.291079 8.289605 14.944957 7.188427 43 H 6.753640 6.154177 7.454869 14.720713 7.032650 44 H 3.256411 3.964567 4.097181 10.995522 4.117108 45 H 2.506689 4.183898 2.765151 9.239660 3.738894 46 H 5.634497 6.952882 2.992057 9.638434 6.658672 47 H 6.632911 7.925447 3.468265 10.536387 7.740585 48 H 6.093634 6.953547 4.180968 11.328256 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969398 2.523560 1.504088 2.481460 17 C 7.208066 4.788195 4.820248 3.915466 4.674634 18 C 6.664436 4.388022 4.275555 3.671817 4.348053 19 C 10.364842 8.981350 8.941568 8.924032 9.262678 20 C 7.375870 5.370804 5.290337 4.935095 5.478712 21 C 8.362479 6.411695 6.534266 6.147634 6.770244 22 C 9.241445 7.494052 7.602562 7.346154 7.885111 23 C 9.245741 7.690039 7.640429 7.546369 7.933471 24 C 8.361112 6.846775 6.609619 6.600959 6.870152 25 C 7.384972 5.646632 5.353177 5.238645 5.560287 26 C 3.315797 2.517402 1.524938 2.537701 2.999464 27 C 3.722363 3.583841 2.533580 3.623593 3.667083 28 C 4.395224 4.725834 3.809248 4.771638 4.660692 29 C 4.718083 5.085877 4.353233 5.125936 5.099410 30 C 4.397957 4.398237 3.851348 4.424174 4.640329 31 C 3.703083 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581318 4.878672 5.915724 34 H 4.348756 2.649791 1.923947 2.490864 3.089814 35 H 4.926143 2.741778 2.169480 1.093748 2.155305 36 H 8.127596 5.746490 5.879533 4.951717 5.673781 37 H 8.603188 6.560221 6.823131 6.313145 7.049163 38 H 10.077593 8.354363 8.563932 8.277704 8.864931 39 H 8.611806 7.306285 6.952687 7.077456 7.211577 40 H 6.836926 5.159940 4.636918 4.613518 4.786617 41 H 3.993237 3.821021 2.723372 3.863663 3.820090 42 H 5.551335 6.133885 5.437069 6.177024 6.063771 43 H 5.053268 5.079350 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880294 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231723 0.000000 21 C 4.723025 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452765 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453808 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309394 6.772738 27 C 4.874934 7.242071 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579097 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218714 7.969339 12.748241 9.103310 31 C 4.531328 6.856557 6.616185 11.505547 7.773930 32 H 6.741476 7.896119 7.011018 8.851146 7.099596 33 H 5.736690 7.635860 7.223046 11.285538 8.081089 34 H 2.449662 4.201277 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829306 2.743816 2.729642 4.584179 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032270 2.685528 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784106 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777422 8.669675 13.640837 9.878353 44 H 3.392248 5.150909 5.019928 9.901020 6.141740 45 H 2.548465 3.918961 3.537080 8.146962 4.487900 46 H 2.767501 4.802508 4.192123 8.574535 5.087123 47 H 2.691465 4.483701 4.393809 9.427070 5.577744 48 H 3.436175 5.707914 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412046 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043742 9.087572 9.047080 7.939980 6.727489 27 C 8.712162 9.622845 9.383102 8.163001 7.075869 28 C 10.095538 11.006752 10.743111 9.501248 8.437985 29 C 10.854744 11.865675 11.728575 10.541304 9.396681 30 C 10.334809 11.445421 11.470922 10.378058 9.144917 31 C 8.979959 10.114078 10.200401 9.159569 7.895176 32 H 7.863299 8.312591 8.054137 7.301041 6.793779 33 H 9.097824 10.059930 10.117560 9.212697 8.157602 34 H 5.122247 6.015266 5.862927 4.746630 3.557304 35 H 6.804022 8.074539 8.405270 7.547480 6.171940 36 H 2.933082 4.252951 5.274956 5.285595 4.288883 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265573 9.061633 8.690711 7.419054 6.433205 42 H 11.932236 12.932261 12.766457 11.558658 10.435712 43 H 11.063365 12.226208 12.334883 11.287914 10.022103 44 H 7.104929 8.264802 8.581038 7.804128 6.566941 45 H 5.426163 6.531053 6.836345 6.118646 4.925802 46 H 6.444850 7.430750 7.308469 6.149046 4.919372 47 H 6.777236 7.931294 8.083854 7.116001 5.805105 48 H 7.833633 8.935940 8.936121 7.822017 6.540076 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657091 6.495058 7.264925 7.268809 33 H 3.143993 3.636061 4.050599 4.069357 3.624403 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302310 8.318028 9.605194 10.031169 9.213576 37 H 8.343114 9.152550 10.522695 11.167990 10.523680 38 H 10.065128 10.645793 12.031862 12.861340 12.395033 39 H 8.165850 8.204609 9.489115 10.621756 10.600054 40 H 5.909437 6.141758 7.481189 8.488835 8.328922 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918412 4.974906 4.042823 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323528 3.655202 4.737284 5.442461 5.225141 47 H 4.009434 4.729166 5.642458 5.963495 5.409578 48 H 2.667161 3.192811 3.930580 4.238957 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127969 4.160725 0.000000 34 H 4.436905 4.969700 4.928083 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853703 8.695383 8.562228 5.242914 5.204745 37 H 9.145816 8.313580 9.276331 5.649058 6.816203 38 H 11.047825 9.062202 10.901360 7.037917 8.943675 39 H 9.458312 7.363551 9.485111 5.033714 8.086496 40 H 7.138341 6.440882 7.567552 2.774434 5.629779 41 H 3.369232 5.303943 4.179165 3.168276 4.521699 42 H 3.390745 8.052892 4.836581 6.932970 6.062350 43 H 2.135914 8.060535 4.146366 6.558652 4.573267 44 H 2.800121 5.152982 2.699877 3.637905 2.572082 45 H 4.103608 4.586085 3.797629 2.551768 3.016619 46 H 4.248950 7.402228 6.237018 2.666756 3.062500 47 H 4.430937 8.585879 6.843241 3.901289 2.516596 48 H 3.068133 7.892715 5.739308 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315571 0.000000 38 H 4.714739 2.458860 0.000000 39 H 6.299512 4.958349 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816862 10.106222 7.358991 5.454642 42 H 11.094028 12.251236 13.933192 11.597889 9.507637 43 H 9.722779 11.168861 13.144518 11.562286 9.247837 44 H 6.042595 7.113414 9.072108 8.320234 6.123770 45 H 4.824927 5.522157 7.348655 6.693025 4.614286 46 H 5.813761 6.882154 8.457147 6.374403 4.037654 47 H 5.373984 6.966357 8.862334 7.533057 5.145576 48 H 6.703994 8.113985 9.926098 8.087177 5.701100 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496101 6.397842 6.060032 4.768068 4.402619 47 H 4.898588 6.877918 5.989140 4.920126 4.819583 48 H 3.556893 5.136199 4.548393 4.419694 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717024288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2278 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2967 2790. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000000784 -0.000000607 2 9 0.000000030 -0.000000006 -0.000000023 3 9 0.000000780 0.000001231 0.000000484 4 8 0.000000226 0.000000275 0.000000125 5 7 -0.000000286 0.000000056 0.000000543 6 7 -0.000000610 0.000000427 0.000000583 7 7 -0.000000374 0.000000608 0.000000949 8 7 0.000000039 -0.000000265 -0.000000455 9 7 -0.000000386 -0.000000370 -0.000000139 10 6 -0.000000624 0.000000307 0.000001090 11 6 -0.000000759 0.000000362 0.000000941 12 6 -0.000000176 -0.000000061 0.000000167 13 6 0.000000034 0.000000232 0.000000060 14 6 0.000000217 -0.000000132 -0.000000325 15 6 0.000000584 -0.000000012 -0.000000497 16 6 0.000000083 -0.000000406 -0.000000416 17 6 -0.000000328 -0.000000796 -0.000000643 18 6 -0.000000195 -0.000000583 -0.000000406 19 6 -0.000000511 -0.000000300 -0.000000340 20 6 -0.000000161 -0.000000538 -0.000000337 21 6 -0.000000371 -0.000000811 -0.000000280 22 6 -0.000000115 -0.000000905 -0.000000412 23 6 -0.000000253 -0.000000475 -0.000000163 24 6 -0.000000058 -0.000000250 0.000000136 25 6 0.000000154 -0.000000333 -0.000000237 26 6 0.000000295 0.000000327 0.000000146 27 6 0.000000479 0.000000704 0.000000223 28 6 0.000000546 0.000000943 0.000000371 29 6 0.000000615 0.000000807 0.000000300 30 6 0.000000404 0.000000522 0.000000109 31 6 0.000000201 0.000000312 0.000000114 32 1 -0.000000685 0.000000560 0.000001125 33 1 -0.000000412 0.000000451 0.000000682 34 1 0.000000111 0.000000124 0.000000044 35 1 0.000000140 -0.000000253 -0.000000366 36 1 -0.000000308 -0.000001096 -0.000000734 37 1 -0.000000571 -0.000000986 -0.000000503 38 1 -0.000000617 -0.000000933 -0.000000449 39 1 0.000000035 0.000000037 -0.000000069 40 1 0.000000152 -0.000000041 -0.000000237 41 1 0.000000484 0.000000779 0.000000301 42 1 0.000000679 0.000001019 0.000000388 43 1 0.000000322 0.000000451 0.000000136 44 1 -0.000000361 -0.000000129 0.000000160 45 1 -0.000000410 -0.000000202 0.000000128 46 1 0.000000674 0.000000139 -0.000000456 47 1 0.000000670 -0.000000179 -0.000000754 48 1 0.000000720 0.000000172 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000053 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 69 DE= -1.09D-11 DEPred=-1.76D-12 R= 6.19D+00 Trust test= 6.19D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00251 0.00304 0.00363 0.00681 Eigenvalues --- 0.00810 0.00963 0.01403 0.01538 0.01626 Eigenvalues --- 0.01794 0.01876 0.02023 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02186 Eigenvalues --- 0.02194 0.02203 0.02209 0.02226 0.02232 Eigenvalues --- 0.02246 0.02252 0.02266 0.02268 0.02384 Eigenvalues --- 0.02439 0.02479 0.02937 0.03147 0.04448 Eigenvalues --- 0.04695 0.04888 0.05170 0.05384 0.05558 Eigenvalues --- 0.05604 0.05951 0.06510 0.06715 0.07259 Eigenvalues --- 0.07306 0.08314 0.08854 0.09661 0.12602 Eigenvalues --- 0.15002 0.15355 0.15857 0.15928 0.15937 Eigenvalues --- 0.15985 0.15999 0.16003 0.16007 0.16014 Eigenvalues --- 0.16017 0.16105 0.16146 0.16827 0.18781 Eigenvalues --- 0.19124 0.19639 0.21037 0.21896 0.22014 Eigenvalues --- 0.22212 0.22824 0.22995 0.23439 0.23694 Eigenvalues --- 0.24003 0.24126 0.24746 0.24894 0.24910 Eigenvalues --- 0.25078 0.25112 0.25271 0.25847 0.26597 Eigenvalues --- 0.27829 0.29200 0.29936 0.30322 0.31355 Eigenvalues --- 0.32674 0.33308 0.33941 0.34453 0.34530 Eigenvalues --- 0.34607 0.34699 0.34816 0.35040 0.35332 Eigenvalues --- 0.35416 0.35467 0.35482 0.35491 0.35506 Eigenvalues --- 0.35692 0.35985 0.35992 0.36269 0.36420 Eigenvalues --- 0.38639 0.39738 0.41278 0.42173 0.42352 Eigenvalues --- 0.43137 0.44353 0.45396 0.45542 0.46540 Eigenvalues --- 0.46691 0.46918 0.47314 0.47586 0.47735 Eigenvalues --- 0.48046 0.48220 0.49661 0.50629 0.51933 Eigenvalues --- 0.52579 0.53557 0.54583 0.56008 0.59185 Eigenvalues --- 0.62936 0.66817 1.26138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.07465793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29388158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 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2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.040835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017278 10.804799 2.789886 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114033 11.201018 5.099612 6 7 0 2.097945 10.929551 5.983436 7 7 0 2.721416 12.601918 4.591109 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759685 4.203437 11.983764 10 6 0 3.035314 11.794287 5.636914 11 6 0 1.504535 12.195402 4.278949 12 6 0 -0.112848 10.439032 5.104449 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355677 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280779 8.049669 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978827 4.687701 11.271180 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106618 6.377065 10.065286 22 6 0 0.822428 5.801260 10.916238 23 6 0 2.016669 5.281565 10.396190 24 6 0 2.265152 5.349561 9.018674 25 6 0 1.326791 5.924736 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509840 0.036799 30 6 0 -0.808048 10.865455 0.782487 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978292 11.847482 6.164129 33 1 0 0.877804 12.587140 3.489896 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965300 4.135445 36 1 0 -2.731217 7.072875 8.956082 37 1 0 -1.014773 6.796926 10.485664 38 1 0 0.635301 5.758300 11.983832 39 1 0 3.189820 4.949210 8.616823 40 1 0 1.514917 5.971674 7.109110 41 1 0 1.957086 8.698098 2.405428 42 1 0 0.430831 10.827307 -0.992943 43 1 0 -1.601443 11.471645 0.359179 44 1 0 -0.937907 11.093213 4.816801 45 1 0 -0.267785 10.114798 6.135103 46 1 0 -0.468126 6.498717 3.631734 47 1 0 -2.243971 6.499161 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435512 3.911129 5.614117 2.839500 0.000000 6 N 5.901489 5.210507 6.244983 3.094266 1.350156 7 N 7.622759 5.378593 5.668861 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368177 9 N 9.351331 12.707426 13.182721 9.039078 10.166473 10 C 7.187345 5.883311 6.222967 4.058814 2.081342 11 C 6.600494 4.068692 5.244381 3.787536 1.347138 12 C 4.086377 3.019576 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846806 15 C 3.717680 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333316 9.534109 4.991318 5.910093 18 C 2.544037 6.352748 8.790160 4.090193 5.328089 19 C 8.191612 11.589318 12.279614 8.003523 9.164552 20 C 3.984007 7.639901 9.493464 4.770419 6.039048 21 C 4.701756 8.728511 10.848160 6.091714 7.029825 22 C 6.076025 9.956753 11.648552 6.980414 7.942013 23 C 6.766862 10.229110 11.236557 6.788438 7.994274 24 C 6.296973 9.321837 9.933936 5.631910 7.136083 25 C 4.981516 8.000390 8.992370 4.493176 6.111265 26 C 5.262793 2.376571 3.625742 2.356062 3.029707 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172418 30 C 6.920040 2.344263 3.608636 4.795567 4.737569 31 C 5.599671 1.355821 4.067471 3.684480 3.704403 32 H 7.964622 6.958417 6.885646 4.787620 3.123314 33 H 6.800477 3.471060 5.011637 4.268155 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200984 35 H 2.840241 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055386 6.833730 37 H 4.426248 8.734590 11.373287 6.590886 7.275809 38 H 6.774122 10.818132 12.696028 8.001185 8.788905 39 H 7.122379 9.764988 9.777259 5.820680 7.467581 40 H 4.923662 7.381816 7.984354 3.644941 5.616479 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505946 2.593898 5.987968 6.142122 43 H 7.358554 2.554592 4.508891 5.765124 5.469804 44 H 4.161926 2.314434 6.137413 3.360147 2.074141 45 H 3.484469 3.837617 6.773775 2.732958 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173928 47 H 3.468741 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414137 0.000000 9 N 9.165475 11.236718 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921100 0.000000 11 C 2.204493 1.320416 5.658976 11.327903 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304728 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991104 8.019420 2.306489 7.761468 7.307832 18 C 5.207080 7.343685 1.378451 6.864030 6.510038 19 C 8.227812 10.359751 6.488553 1.162767 9.069273 20 C 5.596147 7.837631 2.462670 5.394483 6.811156 21 C 6.499749 8.758607 3.732140 4.832547 7.669975 22 C 7.229029 9.479576 4.877439 3.510004 8.287611 23 C 7.167897 9.369268 5.090806 2.592462 8.130430 24 C 6.354284 8.509300 4.251788 3.512689 7.318739 25 C 5.518103 7.705841 2.870714 4.835513 6.619425 26 C 4.054980 4.392935 4.434674 11.366156 4.686267 27 C 4.436873 4.494140 5.194004 11.538956 4.815099 28 C 5.530635 5.086086 6.543594 12.854692 5.677269 29 C 6.223353 5.561147 7.216237 13.942412 6.358491 30 C 5.958084 5.475219 6.695392 13.809969 6.260960 31 C 4.942626 4.912746 5.369343 12.587758 5.475554 32 H 2.100226 2.150186 6.322128 9.609754 1.081661 33 H 3.233278 2.147509 6.161339 12.277520 3.145338 34 H 3.209973 4.980016 1.939928 8.177894 4.338843 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857943 8.908115 3.349940 7.715721 8.158523 37 H 6.858401 9.077600 4.072210 5.636128 8.055259 38 H 8.055180 10.287825 5.836283 3.489896 9.081661 39 H 6.625058 8.659660 4.892241 3.495313 7.467182 40 H 5.117384 7.194172 2.523082 5.650477 6.195304 41 H 4.219166 4.538856 4.937982 10.732933 4.603419 42 H 7.173534 6.291079 8.289605 14.944961 7.188421 43 H 6.753636 6.154175 7.454869 14.720717 7.032646 44 H 3.256412 3.964565 4.097184 10.995533 4.117108 45 H 2.506692 4.183898 2.765157 9.239672 3.738895 46 H 5.634494 6.952888 2.992047 9.638418 6.658672 47 H 6.632909 7.925449 3.468257 10.536373 7.740585 48 H 6.093629 6.953549 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788180 4.820243 3.915466 4.674641 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364864 8.981360 8.941572 8.924031 9.262666 20 C 7.375875 5.370805 5.290337 4.935094 5.478707 21 C 8.362450 6.411671 6.534252 6.147629 6.770245 22 C 9.241425 7.494036 7.602551 7.346150 7.885109 23 C 9.245759 7.690047 7.640432 7.546368 7.933462 24 C 8.361165 6.846807 6.609636 6.600962 6.870136 25 C 7.385022 5.646665 5.353196 5.238648 5.560271 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667086 28 C 4.395231 4.725833 3.809248 4.771639 4.660696 29 C 4.718088 5.085876 4.353233 5.125937 5.099413 30 C 4.397959 4.398237 3.851348 4.424174 4.640331 31 C 3.703085 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626674 7.632716 33 H 1.081136 2.864008 3.581326 4.878676 5.915733 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127574 5.746472 5.879527 4.951718 5.673790 37 H 8.603126 6.560174 6.823103 6.313137 7.049170 38 H 10.077553 8.354334 8.563914 8.277698 8.864932 39 H 8.611889 7.306335 6.952717 7.077461 7.211556 40 H 6.837011 5.159998 4.636955 4.613525 4.786592 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551340 6.133885 5.437070 6.177025 6.063774 43 H 5.053269 5.079350 4.700523 5.098658 5.352889 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741476 7.896106 7.011018 8.851179 7.099606 33 H 5.736689 7.635841 7.223042 11.285558 8.081093 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392243 5.150892 5.019922 9.901030 6.141740 45 H 2.548462 3.918943 3.537074 8.146972 4.487901 46 H 2.767501 4.802515 4.192120 8.574520 5.087115 47 H 2.691466 4.483713 4.393809 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114068 10.200404 9.159585 7.895191 32 H 7.863268 8.312570 8.054164 7.301113 6.793845 33 H 9.097795 10.059910 10.117575 9.212745 8.157648 34 H 5.122233 6.015256 5.862930 4.746647 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932223 12.932251 12.766459 11.558673 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104906 8.264786 8.581045 7.804157 6.566971 45 H 5.426138 6.531036 6.836353 6.118679 4.925837 46 H 6.444849 7.430745 7.308456 6.149024 4.919351 47 H 6.777244 7.931297 8.083843 7.115976 5.805080 48 H 7.833632 8.935937 8.936111 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495048 7.264916 7.268802 33 H 3.144005 3.636078 4.050617 4.069372 3.624412 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343087 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436906 4.969704 4.928094 0.000000 35 H 2.830112 7.123371 4.804315 3.491885 0.000000 36 H 7.853697 8.695366 8.562204 5.242910 5.204746 37 H 9.145789 8.313512 9.276271 5.649033 6.816195 38 H 11.047808 9.062156 10.901322 7.037900 8.943670 39 H 9.458339 7.363664 9.485187 5.033743 8.086503 40 H 7.138370 6.440988 7.567630 2.774480 5.629787 41 H 3.369232 5.303934 4.179183 3.168277 4.521699 42 H 3.390745 8.052883 4.836595 6.932971 6.062349 43 H 2.135914 8.060530 4.146370 6.558652 4.573265 44 H 2.800121 5.152983 2.699871 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016621 46 H 4.248953 7.402226 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843248 3.901286 2.516596 48 H 3.068137 7.892710 5.739319 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106204 7.359023 5.454680 42 H 11.094026 12.251211 13.933174 11.597916 9.507665 43 H 9.722772 11.168835 13.144501 11.562311 9.247862 44 H 6.042576 7.113368 9.072079 8.320280 6.123821 45 H 4.824906 5.522106 7.348624 6.693075 4.614347 46 H 5.813770 6.882159 8.457146 6.374374 4.037621 47 H 5.373999 6.966378 8.862344 7.533022 5.145535 48 H 6.704003 8.113989 9.926098 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496107 6.397848 6.060036 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715502964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000015 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3103. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000308 -0.000000733 -0.000000672 2 9 0.000000082 -0.000000013 -0.000000082 3 9 0.000000834 0.000001202 0.000000442 4 8 0.000000210 0.000000302 0.000000045 5 7 -0.000000580 0.000000316 0.000000603 6 7 -0.000000444 0.000000088 0.000000733 7 7 -0.000000663 0.000000489 0.000001222 8 7 -0.000000146 -0.000000336 -0.000000112 9 7 -0.000000222 -0.000000466 0.000000013 10 6 -0.000000614 0.000000647 0.000000770 11 6 -0.000000196 0.000000356 0.000000630 12 6 -0.000000343 -0.000000018 0.000000259 13 6 0.000000072 0.000000071 -0.000000052 14 6 0.000000206 -0.000000123 -0.000000374 15 6 0.000000613 0.000000038 -0.000000499 16 6 0.000000331 -0.000000454 -0.000000277 17 6 -0.000000053 -0.000000923 -0.000000582 18 6 0.000000112 -0.000000556 -0.000000619 19 6 -0.000000379 -0.000000382 -0.000000217 20 6 -0.000000185 -0.000000547 -0.000000346 21 6 -0.000000395 -0.000000786 -0.000000630 22 6 -0.000000638 -0.000000679 -0.000000317 23 6 -0.000000142 -0.000000533 -0.000000150 24 6 -0.000000012 -0.000000180 -0.000000308 25 6 -0.000000240 -0.000000100 -0.000000226 26 6 0.000000234 0.000000418 0.000000106 27 6 0.000000407 0.000000692 0.000000338 28 6 0.000000606 0.000000907 0.000000377 29 6 0.000000533 0.000000865 0.000000287 30 6 0.000000324 0.000000519 0.000000269 31 6 0.000000265 0.000000292 0.000000079 32 1 -0.000000767 0.000000522 0.000001130 33 1 -0.000000409 0.000000382 0.000000735 34 1 0.000000094 0.000000098 0.000000071 35 1 0.000000141 -0.000000236 -0.000000354 36 1 -0.000000387 -0.000001076 -0.000000749 37 1 -0.000000512 -0.000001081 -0.000000488 38 1 -0.000000615 -0.000000986 -0.000000346 39 1 0.000000140 0.000000028 -0.000000074 40 1 0.000000208 -0.000000051 -0.000000114 41 1 0.000000495 0.000000751 0.000000295 42 1 0.000000685 0.000001024 0.000000354 43 1 0.000000355 0.000000444 0.000000117 44 1 -0.000000351 -0.000000115 0.000000196 45 1 -0.000000388 -0.000000216 0.000000169 46 1 0.000000662 0.000000148 -0.000000449 47 1 0.000000667 -0.000000181 -0.000000752 48 1 0.000000712 0.000000173 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000490 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 0.000000055 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 70 DE= 1.41D-11 DEPred=-1.04D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00175 0.00243 0.00302 0.00356 0.00695 Eigenvalues --- 0.00823 0.00964 0.01385 0.01581 0.01635 Eigenvalues --- 0.01794 0.01877 0.02028 0.02060 0.02068 Eigenvalues --- 0.02129 0.02141 0.02170 0.02175 0.02185 Eigenvalues --- 0.02196 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02248 0.02253 0.02262 0.02270 0.02385 Eigenvalues --- 0.02433 0.02479 0.02942 0.03146 0.04465 Eigenvalues --- 0.04712 0.04859 0.05184 0.05412 0.05557 Eigenvalues --- 0.05608 0.05971 0.06514 0.06750 0.07295 Eigenvalues --- 0.07367 0.08316 0.08859 0.09679 0.12618 Eigenvalues --- 0.15002 0.15394 0.15851 0.15926 0.15944 Eigenvalues --- 0.15987 0.15998 0.16003 0.16007 0.16013 Eigenvalues --- 0.16021 0.16106 0.16146 0.16821 0.18817 Eigenvalues --- 0.19104 0.19788 0.21018 0.21943 0.22028 Eigenvalues --- 0.22222 0.22908 0.22984 0.23450 0.23702 Eigenvalues --- 0.24016 0.24339 0.24767 0.24883 0.24930 Eigenvalues --- 0.25116 0.25189 0.25303 0.25853 0.26657 Eigenvalues --- 0.27854 0.29202 0.29993 0.30408 0.31480 Eigenvalues --- 0.32750 0.33407 0.33917 0.34457 0.34529 Eigenvalues --- 0.34626 0.34704 0.34814 0.35079 0.35337 Eigenvalues --- 0.35416 0.35464 0.35483 0.35495 0.35515 Eigenvalues --- 0.35713 0.35982 0.35990 0.36286 0.36387 Eigenvalues --- 0.38644 0.39778 0.41172 0.42214 0.42407 Eigenvalues --- 0.43125 0.44332 0.45396 0.45733 0.46582 Eigenvalues --- 0.46747 0.46916 0.47308 0.47603 0.47928 Eigenvalues --- 0.48080 0.48239 0.49911 0.50725 0.52504 Eigenvalues --- 0.52892 0.53556 0.54577 0.56091 0.59155 Eigenvalues --- 0.63171 0.66899 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.68482735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39943 0.60057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 -0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 -0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 -0.00000 2.06267 R20 2.06264 0.00000 -0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 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2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 0.00000 1.90183 A17 1.85508 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.496481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976559 6.690076 2 9 0 -2.017277 10.804806 2.789889 3 9 0 2.371012 9.380274 -0.060160 4 8 0 1.086112 8.435270 4.457241 5 7 0 1.114040 11.201013 5.099611 6 7 0 2.097951 10.929544 5.983437 7 7 0 2.721432 12.601903 4.591105 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759691 4.203453 11.983767 10 6 0 3.035325 11.794274 5.636913 11 6 0 1.504549 12.195392 4.278945 12 6 0 -0.112844 10.439032 5.104449 13 6 0 -0.055271 9.197291 4.171209 14 6 0 -1.348773 8.336831 4.372333 15 6 0 -1.355687 7.109372 3.451679 16 6 0 -1.468507 7.891452 5.803969 17 6 0 -2.181132 7.280771 8.049667 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978831 4.687714 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377039 10.065283 22 6 0 0.822415 5.801238 10.916236 23 6 0 2.016672 5.281574 10.396191 24 6 0 2.265167 5.349597 9.018680 25 6 0 1.326805 5.924768 8.175837 26 6 0 0.059175 9.650889 2.719801 27 6 0 1.176786 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311470 10.509839 0.036799 30 6 0 -0.808049 10.865458 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847465 6.164129 33 1 0 0.877821 12.587131 3.489890 34 1 0 0.930480 8.013149 5.323459 35 1 0 -2.212017 8.965308 4.135450 36 1 0 -2.731223 7.072864 8.956078 37 1 0 -1.014800 6.796875 10.485659 38 1 0 0.635278 5.758256 11.983827 39 1 0 3.189847 4.949270 8.616831 40 1 0 1.514941 5.971726 7.109118 41 1 0 1.957080 8.698091 2.405425 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601443 11.471651 0.359182 44 1 0 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6.333320 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790161 4.090194 5.328090 19 C 8.191612 11.589316 12.279612 8.003521 9.164540 20 C 3.984007 7.639901 9.493464 4.770419 6.039044 21 C 4.701755 8.728519 10.848168 6.091723 7.029841 22 C 6.076025 9.956759 11.648559 6.980421 7.942024 23 C 6.766863 10.229108 11.236556 6.788436 7.994264 24 C 6.296975 9.321827 9.933927 5.631898 7.136054 25 C 4.981517 8.000381 8.992360 4.493163 6.111236 26 C 5.262796 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645132 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835976 3.617952 2.350964 4.944110 5.172419 30 C 6.920044 2.344263 3.608636 4.795567 4.737570 31 C 5.599675 1.355821 4.067471 3.684480 3.704404 32 H 7.964630 6.958419 6.885651 4.787620 3.123314 33 H 6.800490 3.471062 5.011627 4.268149 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200981 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613647 6.055388 6.833740 37 H 4.426247 8.734606 11.373301 6.590902 7.275844 38 H 6.774121 10.818142 12.696039 8.001197 8.788927 39 H 7.122380 9.764972 9.777242 5.820660 7.467536 40 H 4.923665 7.381799 7.984335 3.644914 5.616430 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358558 2.554592 4.508891 5.765124 5.469805 44 H 4.161938 2.314434 6.137412 3.360147 2.074141 45 H 3.484480 3.837616 6.773776 2.732958 2.039984 46 H 4.214185 4.653054 5.476695 2.616752 5.173928 47 H 3.468730 4.393657 6.576745 3.938782 5.960585 48 H 4.611243 3.474212 4.883681 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417721 6.414131 0.000000 9 N 9.165459 11.236698 7.634363 0.000000 10 C 1.321554 1.358126 5.708951 9.921079 0.000000 11 C 2.204493 1.320416 5.658971 11.327887 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468597 13 C 3.304729 4.413363 2.976944 10.026385 4.294693 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738565 6.934629 3.173098 10.363782 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991110 8.019428 2.306489 7.761469 7.307839 18 C 5.207080 7.343685 1.378451 6.864030 6.510036 19 C 8.227797 10.359733 6.488553 1.162767 9.069254 20 C 5.596142 7.837625 2.462670 5.394484 6.811149 21 C 6.499766 8.758624 3.732142 4.832547 7.669992 22 C 7.229040 9.479587 4.877441 3.510004 8.287623 23 C 7.167885 9.369254 5.090806 2.592462 8.130414 24 C 6.354248 8.509261 4.251786 3.512689 7.318698 25 C 5.518068 7.705804 2.870712 4.835513 6.619386 26 C 4.054982 4.392934 4.434674 11.366153 4.686268 27 C 4.436877 4.494138 5.194003 11.538954 4.815101 28 C 5.530639 5.086084 6.543594 12.854690 5.677272 29 C 6.223357 5.561147 7.216237 13.942409 6.358493 30 C 5.958087 5.475220 6.695392 13.809967 6.260963 31 C 4.942628 4.912747 5.369342 12.587756 5.475557 32 H 2.100226 2.150186 6.322121 9.609730 1.081661 33 H 3.233278 2.147509 6.161334 12.277506 3.145338 34 H 3.209971 4.980011 1.939927 8.177892 4.338839 35 H 5.084200 6.145841 3.322882 10.951375 6.147522 36 H 6.857951 8.908125 3.349940 7.715723 8.158531 37 H 6.858438 9.077639 4.072214 5.636127 8.055299 38 H 8.055204 10.287850 5.836286 3.489896 9.081687 39 H 6.625004 8.659599 4.892238 3.495314 7.467118 40 H 5.117325 7.194112 2.523077 5.650477 6.195241 41 H 4.219170 4.538852 4.937981 10.732931 4.603420 42 H 7.173537 6.291079 8.289605 14.944959 7.188424 43 H 6.753639 6.154177 7.454869 14.720714 7.032649 44 H 3.256412 3.964566 4.097182 10.995526 4.117109 45 H 2.506690 4.183898 2.765154 9.239665 3.738895 46 H 5.634495 6.952884 2.992053 9.638427 6.658671 47 H 6.632909 7.925448 3.468261 10.536381 7.740584 48 H 6.093631 6.953548 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674637 18 C 6.664434 4.388020 4.275554 3.671817 4.348053 19 C 10.364850 8.981354 8.941570 8.924031 9.262673 20 C 7.375871 5.370804 5.290337 4.935095 5.478710 21 C 8.362466 6.411685 6.534261 6.147632 6.770245 22 C 9.241436 7.494045 7.602558 7.346153 7.885110 23 C 9.245747 7.690042 7.640431 7.546369 7.933467 24 C 8.361132 6.846787 6.609626 6.600960 6.870146 25 C 7.384991 5.646645 5.353184 5.238646 5.560281 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623593 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703085 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878675 5.915730 34 H 4.348760 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127585 5.746481 5.879530 4.951717 5.673786 37 H 8.603162 6.560203 6.823120 6.313142 7.049166 38 H 10.077577 8.354352 8.563925 8.277702 8.864932 39 H 8.611839 7.306304 6.952699 7.077458 7.211569 40 H 6.836959 5.159962 4.636932 4.613521 4.786607 41 H 3.993241 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053269 5.079349 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063205 4.221517 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883450 8.762108 29 C 6.579097 8.991441 8.559317 12.931486 9.557758 30 C 5.873345 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741475 7.896111 7.011016 8.851157 7.099598 33 H 5.736690 7.635850 7.223044 11.285545 8.081090 34 H 2.449661 4.201276 3.186523 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607069 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517761 8.777419 8.669674 13.640838 9.878353 44 H 3.392246 5.150901 5.019925 9.901024 6.141740 45 H 2.548463 3.918952 3.537077 8.146966 4.487900 46 H 2.767501 4.802512 4.192122 8.574529 5.087120 47 H 2.691466 4.483707 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939987 6.727496 27 C 8.712157 9.622841 9.383104 8.163008 7.075876 28 C 10.095534 11.006748 10.743112 9.501255 8.437992 29 C 10.854739 11.865671 11.728576 10.541311 9.396688 30 C 10.334803 11.445417 11.470923 10.378065 9.144923 31 C 8.979954 10.114074 10.200402 9.159576 7.895182 32 H 7.863285 8.312581 8.054146 7.301067 6.793803 33 H 9.097812 10.059921 10.117565 9.212716 8.157620 34 H 5.122241 6.015262 5.862928 4.746637 3.557313 35 H 6.804021 8.074538 8.405271 7.547481 6.171942 36 H 2.933084 4.252952 5.274955 5.285592 4.288880 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690713 7.419062 6.433213 42 H 11.932231 12.932257 12.766458 11.558664 10.435718 43 H 11.063360 12.226204 12.334884 11.287920 10.022108 44 H 7.104920 8.264796 8.581041 7.804139 6.566953 45 H 5.426153 6.531047 6.836348 6.118659 4.925816 46 H 6.444850 7.430748 7.308464 6.149037 4.919364 47 H 6.777239 7.931295 8.083850 7.115991 5.805095 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495052 7.264920 7.268806 33 H 3.144000 3.636070 4.050608 4.069365 3.624408 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213573 37 H 8.343104 9.152541 10.522686 11.167980 10.523670 38 H 10.065121 10.645786 12.031855 12.861333 12.395026 39 H 8.165861 8.204621 9.489127 10.621767 10.600064 40 H 5.909450 6.141772 7.481202 8.488847 8.328934 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655206 4.737287 5.442464 5.225144 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969700 4.928088 0.000000 35 H 2.830113 7.123371 4.804315 3.491884 0.000000 36 H 7.853700 8.695374 8.562216 5.242912 5.204745 37 H 9.145805 8.313552 9.276306 5.649048 6.816200 38 H 11.047818 9.062183 10.901344 7.037911 8.943673 39 H 9.458323 7.363593 9.485141 5.033726 8.086499 40 H 7.138352 6.440921 7.567583 2.774452 5.629782 41 H 3.369232 5.303937 4.179174 3.168277 4.521699 42 H 3.390745 8.052887 4.836588 6.932971 6.062350 43 H 2.135914 8.060533 4.146369 6.558652 4.573266 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248951 7.402226 6.237025 2.666754 3.062500 47 H 4.430938 8.585878 6.843246 3.901288 2.516596 48 H 3.068135 7.892712 5.739315 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816852 10.106215 7.359004 5.454657 42 H 11.094027 12.251226 13.933185 11.597900 9.507648 43 H 9.722775 11.168851 13.144511 11.562296 9.247847 44 H 6.042586 7.113396 9.072097 8.320252 6.123790 45 H 4.824916 5.522137 7.348643 6.693045 4.614310 46 H 5.813766 6.882156 8.457146 6.374392 4.037641 47 H 5.373991 6.966366 8.862338 7.533043 5.145560 48 H 6.703998 8.113987 9.926098 8.087169 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920126 4.819583 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717134079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2863 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000000795 -0.000000650 2 9 0.000000022 -0.000000001 -0.000000036 3 9 0.000000757 0.000001231 0.000000499 4 8 0.000000176 0.000000296 0.000000098 5 7 -0.000000365 0.000000262 0.000000576 6 7 -0.000000515 0.000000199 0.000000640 7 7 -0.000000620 0.000000644 0.000001000 8 7 0.000000071 -0.000000319 -0.000000328 9 7 -0.000000360 -0.000000387 -0.000000115 10 6 -0.000000634 0.000000383 0.000001036 11 6 -0.000000496 0.000000334 0.000000711 12 6 -0.000000297 -0.000000004 0.000000233 13 6 0.000000113 0.000000124 0.000000057 14 6 0.000000228 -0.000000138 -0.000000304 15 6 0.000000588 0.000000008 -0.000000510 16 6 -0.000000034 -0.000000328 -0.000000456 17 6 -0.000000219 -0.000000840 -0.000000632 18 6 -0.000000188 -0.000000576 -0.000000361 19 6 -0.000000243 -0.000000464 -0.000000089 20 6 -0.000000175 -0.000000527 -0.000000434 21 6 -0.000000412 -0.000000792 -0.000000336 22 6 -0.000000391 -0.000000776 -0.000000327 23 6 -0.000000283 -0.000000449 -0.000000272 24 6 -0.000000049 -0.000000216 -0.000000137 25 6 0.000000063 -0.000000278 -0.000000228 26 6 0.000000290 0.000000348 0.000000162 27 6 0.000000487 0.000000692 0.000000222 28 6 0.000000591 0.000000930 0.000000339 29 6 0.000000593 0.000000819 0.000000317 30 6 0.000000399 0.000000527 0.000000117 31 6 0.000000198 0.000000320 0.000000087 32 1 -0.000000695 0.000000553 0.000001140 33 1 -0.000000373 0.000000399 0.000000740 34 1 0.000000118 0.000000124 0.000000025 35 1 0.000000146 -0.000000249 -0.000000362 36 1 -0.000000329 -0.000001091 -0.000000749 37 1 -0.000000559 -0.000001000 -0.000000493 38 1 -0.000000615 -0.000000944 -0.000000381 39 1 0.000000086 0.000000015 -0.000000075 40 1 0.000000166 -0.000000050 -0.000000220 41 1 0.000000482 0.000000766 0.000000306 42 1 0.000000675 0.000001018 0.000000388 43 1 0.000000332 0.000000446 0.000000133 44 1 -0.000000347 -0.000000130 0.000000182 45 1 -0.000000399 -0.000000215 0.000000149 46 1 0.000000681 0.000000136 -0.000000449 47 1 0.000000672 -0.000000177 -0.000000751 48 1 0.000000718 0.000000175 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 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 71 DE= -2.32D-11 DEPred=-1.50D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00252 0.00305 0.00363 0.00674 Eigenvalues --- 0.00808 0.00962 0.01411 0.01544 0.01625 Eigenvalues --- 0.01795 0.01875 0.02024 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02247 0.02252 0.02267 0.02269 0.02384 Eigenvalues --- 0.02440 0.02480 0.02943 0.03138 0.04449 Eigenvalues --- 0.04695 0.04888 0.05163 0.05377 0.05556 Eigenvalues --- 0.05602 0.05938 0.06509 0.06713 0.07252 Eigenvalues --- 0.07307 0.08312 0.08859 0.09664 0.12582 Eigenvalues --- 0.14967 0.15331 0.15824 0.15927 0.15939 Eigenvalues --- 0.15984 0.15999 0.16003 0.16007 0.16014 Eigenvalues --- 0.16019 0.16105 0.16144 0.16830 0.18738 Eigenvalues --- 0.19124 0.19491 0.21045 0.21836 0.22046 Eigenvalues --- 0.22154 0.22812 0.23016 0.23443 0.23693 Eigenvalues --- 0.24005 0.24099 0.24718 0.24888 0.24902 Eigenvalues --- 0.25095 0.25122 0.25277 0.25847 0.26621 Eigenvalues --- 0.27789 0.29211 0.29899 0.30349 0.31368 Eigenvalues --- 0.32677 0.33334 0.34023 0.34456 0.34530 Eigenvalues --- 0.34614 0.34700 0.34822 0.35066 0.35333 Eigenvalues --- 0.35416 0.35469 0.35487 0.35492 0.35509 Eigenvalues --- 0.35707 0.35980 0.35990 0.36264 0.36462 Eigenvalues --- 0.38664 0.39740 0.41210 0.42215 0.42334 Eigenvalues --- 0.43118 0.44351 0.45376 0.45394 0.46554 Eigenvalues --- 0.46639 0.46917 0.47370 0.47613 0.47773 Eigenvalues --- 0.48052 0.48222 0.49803 0.50438 0.51802 Eigenvalues --- 0.52578 0.53554 0.54545 0.56004 0.59184 Eigenvalues --- 0.62945 0.66781 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.93537955D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27504778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 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-0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.011718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789886 3 9 0 2.371021 9.380283 -0.060155 4 8 0 1.086116 8.435275 4.457244 5 7 0 1.114031 11.201021 5.099611 6 7 0 2.097945 10.929555 5.983433 7 7 0 2.721411 12.601924 4.591107 8 7 0 -0.484285 7.381153 6.490648 9 7 0 3.759682 4.203431 11.983763 10 6 0 3.035312 11.794294 5.636912 11 6 0 1.504531 12.195405 4.278948 12 6 0 -0.112848 10.439033 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355675 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181127 7.280780 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978825 4.687696 11.271179 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106615 6.377070 10.065287 22 6 0 0.822430 5.801264 10.916239 23 6 0 2.016667 5.281562 10.396189 24 6 0 2.265148 5.349552 9.018674 25 6 0 1.326788 5.924728 8.175831 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509840 0.036800 30 6 0 -0.808047 10.865454 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978290 11.847491 6.164125 33 1 0 0.877799 12.587142 3.489895 34 1 0 0.930484 8.013151 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731216 7.072877 8.956082 37 1 0 -1.014767 6.796937 10.485666 38 1 0 0.635306 5.758309 11.983834 39 1 0 3.189813 4.949195 8.616821 40 1 0 1.514911 5.971661 7.109109 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430831 10.827307 -0.992943 43 1 0 -1.601443 11.471644 0.359179 44 1 0 -0.937909 11.093211 4.816803 45 1 0 -0.267783 10.114798 6.135104 46 1 0 -0.468124 6.498716 3.631736 47 1 0 -2.243968 6.499160 3.635056 48 1 0 -1.360422 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435511 3.911128 5.614116 2.839501 0.000000 6 N 5.901490 5.210506 6.244980 3.094266 1.350156 7 N 7.622758 5.378590 5.668861 4.478066 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182722 9.039079 10.166478 10 C 7.187345 5.883309 6.222966 4.058816 2.081342 11 C 6.600492 4.068689 5.244381 3.787537 1.347138 12 C 4.086375 3.019577 5.827839 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333315 9.534108 4.991318 5.910093 18 C 2.544037 6.352748 8.790160 4.090193 5.328090 19 C 8.191611 11.589319 12.279615 8.003525 9.164557 20 C 3.984007 7.639901 9.493464 4.770420 6.039051 21 C 4.701756 8.728509 10.848159 6.091713 7.029823 22 C 6.076025 9.956752 11.648551 6.980413 7.942013 23 C 6.766862 10.229111 11.236558 6.788439 7.994278 24 C 6.296973 9.321839 9.933939 5.631913 7.136092 25 C 4.981515 8.000392 8.992372 4.493180 6.111274 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599670 1.355821 4.067471 3.684480 3.704402 32 H 7.964623 6.958415 6.885644 4.787622 3.123314 33 H 6.800474 3.471056 5.011638 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426249 8.734587 11.373283 6.590882 7.275803 38 H 6.774122 10.818130 12.696026 8.001183 8.788903 39 H 7.122378 9.764992 9.777263 5.820685 7.467594 40 H 4.923661 7.381820 7.984358 3.644948 5.616492 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358553 2.554592 4.508891 5.765124 5.469802 44 H 4.161922 2.314435 6.137415 3.360147 2.074141 45 H 3.484468 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653057 5.476698 2.616751 5.173929 47 H 3.468743 4.393657 6.576745 3.938781 5.960585 48 H 4.611251 3.474216 4.883679 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165483 11.236728 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921110 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468596 13 C 3.304727 4.413365 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934632 3.173093 10.363773 6.782665 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991106 8.019420 2.306489 7.761467 7.307834 18 C 5.207084 7.343688 1.378451 6.864030 6.510041 19 C 8.227819 10.359760 6.488553 1.162767 9.069283 20 C 5.596153 7.837636 2.462670 5.394483 6.811162 21 C 6.499749 8.758606 3.732139 4.832547 7.669976 22 C 7.229031 9.479578 4.877439 3.510004 8.287614 23 C 7.167904 9.369277 5.090806 2.592462 8.130439 24 C 6.354296 8.509314 4.251788 3.512689 7.318754 25 C 5.518115 7.705853 2.870715 4.835513 6.619439 26 C 4.054978 4.392934 4.434675 11.366157 4.686265 27 C 4.436871 4.494141 5.194004 11.538958 4.815099 28 C 5.530633 5.086085 6.543594 12.854693 5.677268 29 C 6.223351 5.561145 7.216237 13.942413 6.358488 30 C 5.958082 5.475216 6.695392 13.809971 6.260957 31 C 4.942624 4.912743 5.369343 12.587760 5.475552 32 H 2.100226 2.150186 6.322133 9.609767 1.081661 33 H 3.233278 2.147509 6.161340 12.277527 3.145338 34 H 3.209976 4.980020 1.939928 8.177895 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857945 8.908115 3.349940 7.715720 8.158524 37 H 6.858397 9.077594 4.072208 5.636128 8.055255 38 H 8.055179 10.287823 5.836283 3.489896 9.081661 39 H 6.625074 8.659679 4.892242 3.495313 7.467202 40 H 5.117401 7.194189 2.523083 5.650477 6.195323 41 H 4.219165 4.538857 4.937982 10.732934 4.603419 42 H 7.173531 6.291076 8.289605 14.944962 7.188418 43 H 6.753634 6.154171 7.454869 14.720718 7.032643 44 H 3.256412 3.964565 4.097183 10.995534 4.117108 45 H 2.506692 4.183898 2.765158 9.239673 3.738895 46 H 5.634494 6.952889 2.992046 9.638415 6.658673 47 H 6.632910 7.925450 3.468257 10.536371 7.740586 48 H 6.093628 6.953549 4.180960 11.328241 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364871 8.981362 8.941573 8.924030 9.262665 20 C 7.375878 5.370806 5.290338 4.935094 5.478706 21 C 8.362448 6.411668 6.534250 6.147629 6.770245 22 C 9.241426 7.494034 7.602550 7.346150 7.885108 23 C 9.245765 7.690049 7.640433 7.546368 7.933460 24 C 8.361175 6.846812 6.609639 6.600962 6.870133 25 C 7.385032 5.646670 5.353199 5.238648 5.560269 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085877 4.353233 5.125936 5.099413 30 C 4.397956 4.398238 3.851348 4.424173 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581326 4.878675 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879526 4.951718 5.673791 37 H 8.603120 6.560168 6.823099 6.313135 7.049170 38 H 10.077551 8.354330 8.563911 8.277697 8.864932 39 H 8.611903 7.306342 6.952721 7.077461 7.211552 40 H 6.837025 5.160006 4.636960 4.613526 4.786588 41 H 3.993248 3.821021 2.723372 3.863664 3.820093 42 H 5.551338 6.133885 5.437070 6.177024 6.063774 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063210 4.221516 2.782766 2.168564 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218709 7.969336 12.748245 9.103310 31 C 4.531326 6.856551 6.616182 11.505551 7.773930 32 H 6.741479 7.896109 7.011023 8.851191 7.099613 33 H 5.736688 7.635840 7.223043 11.285563 8.081095 34 H 2.449662 4.201275 3.186523 7.115456 3.795534 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780178 4.032262 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777416 8.669672 13.640842 9.878353 44 H 3.392241 5.150889 5.019920 9.901031 6.141739 45 H 2.548462 3.918942 3.537074 8.146973 4.487901 46 H 2.767501 4.802515 4.192118 8.574517 5.087113 47 H 2.691467 4.483715 4.393809 9.427054 5.577739 48 H 3.436175 5.707922 5.404756 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.940000 6.727509 27 C 8.712148 9.622833 9.383106 8.163021 7.075889 28 C 10.095524 11.006740 10.743114 9.501267 8.438005 29 C 10.854729 11.865664 11.728578 10.541322 9.396699 30 C 10.334794 11.445410 11.470925 10.378076 9.144935 31 C 8.979944 10.114067 10.200404 9.159588 7.895194 32 H 7.863270 8.312574 8.054176 7.301131 6.793861 33 H 9.097793 10.059910 10.117580 9.212754 8.157656 34 H 5.122232 6.015255 5.862931 4.746650 3.557329 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933089 4.252954 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265559 9.061622 8.690715 7.419075 6.433227 42 H 11.932222 12.932250 12.766460 11.558676 10.435729 43 H 11.063351 12.226197 12.334886 11.287931 10.022119 44 H 7.104902 8.264783 8.581046 7.804160 6.566974 45 H 5.426134 6.531034 6.836354 6.118683 4.925842 46 H 6.444848 7.430744 7.308453 6.149020 4.919347 47 H 6.777246 7.931298 8.083841 7.115972 5.805076 48 H 7.833632 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264914 7.268799 33 H 3.144004 3.636079 4.050617 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343084 9.152522 10.522667 11.167962 10.523651 38 H 10.065108 10.645773 12.031842 12.861320 12.395013 39 H 8.165883 8.204643 9.489148 10.621788 10.600084 40 H 5.909475 6.141798 7.481226 8.488869 8.328955 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009435 4.729168 5.642460 5.963496 5.409578 48 H 2.667162 3.192811 3.930581 4.238959 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969708 4.928096 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695368 8.562203 5.242910 5.204746 37 H 9.145786 8.313508 9.276264 5.649030 6.816193 38 H 11.047806 9.062157 10.901319 7.037899 8.943669 39 H 9.458343 7.363687 9.485199 5.033748 8.086504 40 H 7.138374 6.441009 7.567642 2.774487 5.629788 41 H 3.369232 5.303934 4.179184 3.168276 4.521699 42 H 3.390745 8.052879 4.836593 6.932970 6.062348 43 H 2.135914 8.060526 4.146367 6.558652 4.573264 44 H 2.800123 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586087 3.797627 2.551770 3.016623 46 H 4.248954 7.402228 6.237031 2.666749 3.062500 47 H 4.430938 8.585879 6.843246 3.901285 2.516595 48 H 3.068137 7.892710 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315592 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816834 10.106202 7.359027 5.454685 42 H 11.094025 12.251208 13.933172 11.597920 9.507669 43 H 9.722772 11.168832 13.144499 11.562315 9.247866 44 H 6.042572 7.113360 9.072074 8.320286 6.123828 45 H 4.824905 5.522099 7.348620 6.693082 4.614354 46 H 5.813770 6.882159 8.457145 6.374370 4.037616 47 H 5.374001 6.966381 8.862346 7.533017 5.145529 48 H 6.704004 8.113989 9.926097 8.087154 5.701076 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522599 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768068 4.402617 47 H 4.898590 6.877920 5.989141 4.920124 4.819583 48 H 3.556892 5.136202 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714702232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2936 2800. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3521 3443. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000091 -0.000000798 -0.000000595 2 9 0.000000088 -0.000000021 -0.000000064 3 9 0.000000815 0.000001212 0.000000452 4 8 0.000000274 0.000000345 -0.000000057 5 7 -0.000000446 0.000000108 0.000000589 6 7 -0.000000610 0.000000327 0.000000645 7 7 -0.000000448 0.000000515 0.000001083 8 7 0.000000003 -0.000000265 -0.000000408 9 7 -0.000000328 -0.000000398 -0.000000079 10 6 -0.000000561 0.000000508 0.000000918 11 6 -0.000000520 0.000000359 0.000000838 12 6 -0.000000214 0.000000012 0.000000178 13 6 0.000000030 0.000000105 -0.000000012 14 6 0.000000228 -0.000000165 -0.000000363 15 6 0.000000560 0.000000017 -0.000000485 16 6 0.000000072 -0.000000397 -0.000000356 17 6 -0.000000250 -0.000000832 -0.000000680 18 6 -0.000000111 -0.000000611 -0.000000320 19 6 -0.000000333 -0.000000416 -0.000000185 20 6 -0.000000146 -0.000000537 -0.000000351 21 6 -0.000000386 -0.000000826 -0.000000440 22 6 -0.000000479 -0.000000742 -0.000000380 23 6 -0.000000217 -0.000000491 -0.000000168 24 6 -0.000000016 -0.000000214 -0.000000122 25 6 -0.000000064 -0.000000171 -0.000000246 26 6 0.000000254 0.000000388 0.000000094 27 6 0.000000416 0.000000701 0.000000328 28 6 0.000000597 0.000000924 0.000000350 29 6 0.000000574 0.000000834 0.000000292 30 6 0.000000326 0.000000526 0.000000258 31 6 0.000000225 0.000000310 0.000000076 32 1 -0.000000722 0.000000540 0.000001126 33 1 -0.000000420 0.000000419 0.000000706 34 1 0.000000067 0.000000065 0.000000185 35 1 0.000000164 -0.000000232 -0.000000346 36 1 -0.000000348 -0.000001071 -0.000000764 37 1 -0.000000524 -0.000001057 -0.000000496 38 1 -0.000000611 -0.000000969 -0.000000384 39 1 0.000000116 0.000000028 -0.000000080 40 1 0.000000200 -0.000000054 -0.000000191 41 1 0.000000487 0.000000757 0.000000305 42 1 0.000000689 0.000001023 0.000000358 43 1 0.000000347 0.000000445 0.000000120 44 1 -0.000000365 -0.000000133 0.000000191 45 1 -0.000000396 -0.000000211 0.000000142 46 1 0.000000681 0.000000146 -0.000000453 47 1 0.000000680 -0.000000181 -0.000000761 48 1 0.000000714 0.000000176 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000484 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 0.000000028 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= -2.41D-11 DEPred=-5.01D-12 R= 4.81D+00 Trust test= 4.81D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00213 0.00240 0.00301 0.00356 0.00687 Eigenvalues --- 0.00817 0.00963 0.01395 0.01555 0.01632 Eigenvalues --- 0.01794 0.01876 0.02024 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02195 0.02203 0.02209 0.02226 0.02233 Eigenvalues --- 0.02247 0.02252 0.02266 0.02268 0.02386 Eigenvalues --- 0.02441 0.02479 0.02952 0.03147 0.04446 Eigenvalues --- 0.04699 0.04875 0.05173 0.05387 0.05556 Eigenvalues --- 0.05606 0.05958 0.06512 0.06737 0.07301 Eigenvalues --- 0.07327 0.08312 0.08849 0.09665 0.12603 Eigenvalues --- 0.14975 0.15366 0.15844 0.15924 0.15950 Eigenvalues --- 0.15988 0.15998 0.16003 0.16007 0.16013 Eigenvalues --- 0.16016 0.16106 0.16142 0.16828 0.18772 Eigenvalues --- 0.19111 0.19731 0.21022 0.21859 0.22042 Eigenvalues --- 0.22235 0.22793 0.22986 0.23440 0.23704 Eigenvalues --- 0.24009 0.24316 0.24774 0.24884 0.24910 Eigenvalues --- 0.25079 0.25118 0.25279 0.25849 0.26621 Eigenvalues --- 0.27780 0.29192 0.29993 0.30389 0.31433 Eigenvalues --- 0.32771 0.33317 0.33902 0.34452 0.34530 Eigenvalues --- 0.34610 0.34701 0.34814 0.35058 0.35333 Eigenvalues --- 0.35416 0.35468 0.35487 0.35491 0.35509 Eigenvalues --- 0.35701 0.35989 0.35993 0.36261 0.36433 Eigenvalues --- 0.38636 0.39787 0.41220 0.42118 0.42372 Eigenvalues --- 0.43170 0.44395 0.45399 0.45751 0.46565 Eigenvalues --- 0.46773 0.46921 0.47344 0.47650 0.47719 Eigenvalues --- 0.48058 0.48220 0.49729 0.50585 0.52291 Eigenvalues --- 0.52551 0.53542 0.54545 0.56026 0.59171 Eigenvalues --- 0.63009 0.66952 1.26101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.53361220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13321759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 -0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 -0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 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-3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.129371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976554 6.690075 2 9 0 -2.017276 10.804810 2.789891 3 9 0 2.371005 9.380266 -0.060164 4 8 0 1.086109 8.435268 4.457240 5 7 0 1.114046 11.201009 5.099612 6 7 0 2.097952 10.929539 5.983442 7 7 0 2.721446 12.601889 4.591107 8 7 0 -0.484289 7.381163 6.490651 9 7 0 3.759697 4.203466 11.983768 10 6 0 3.035331 11.794264 5.636919 11 6 0 1.504563 12.195383 4.278943 12 6 0 -0.112841 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348775 8.336835 4.372334 15 6 0 -1.355695 7.109376 3.451679 16 6 0 -1.468510 7.891454 5.803970 17 6 0 -2.181135 7.280765 8.049666 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978836 4.687724 11.271183 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106642 6.377020 10.065281 22 6 0 0.822407 5.801222 10.916233 23 6 0 2.016674 5.281581 10.396192 24 6 0 2.265180 5.349624 9.018683 25 6 0 1.326815 5.924791 8.175840 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176782 9.302216 1.959861 28 6 0 1.284506 9.731895 0.645650 29 6 0 0.311467 10.509838 0.036797 30 6 0 -0.808050 10.865459 0.782489 31 6 0 -0.913195 10.435053 2.095242 32 1 0 3.978306 11.847453 6.164139 33 1 0 0.877840 12.587120 3.489883 34 1 0 0.930478 8.013149 5.323458 35 1 0 -2.212018 8.965313 4.135453 36 1 0 -2.731227 7.072856 8.956075 37 1 0 -1.014819 6.796837 10.485655 38 1 0 0.635262 5.758225 11.983823 39 1 0 3.189868 4.949315 8.616836 40 1 0 1.514959 5.971765 7.109123 41 1 0 1.957075 8.698085 2.405422 42 1 0 0.430823 10.827304 -0.992946 43 1 0 -1.601443 11.471654 0.359182 44 1 0 -0.937895 11.093220 4.816801 45 1 0 -0.267779 10.114800 6.135102 46 1 0 -0.468146 6.498721 3.631729 47 1 0 -2.243991 6.499174 3.635060 48 1 0 -1.360448 7.415302 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790712 0.000000 5 N 5.435530 3.911133 5.614119 2.839497 0.000000 6 N 5.901500 5.210511 6.244996 3.094270 1.350156 7 N 7.622777 5.378602 5.668861 4.478055 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368168 9 N 9.351332 12.707421 13.182717 9.039073 10.166449 10 C 7.187358 5.883317 6.222979 4.058812 2.081342 11 C 6.600515 4.068700 5.244373 3.787526 1.347138 12 C 4.086395 3.019576 5.827839 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717668 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333323 9.534109 4.991321 5.910106 18 C 2.544037 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589314 12.279610 8.003519 9.164530 20 C 3.984007 7.639901 9.493463 4.770418 6.039041 21 C 4.701754 8.728525 10.848173 6.091729 7.029852 22 C 6.076024 9.956764 11.648563 6.980425 7.942030 23 C 6.766864 10.229107 11.236554 6.788435 7.994256 24 C 6.296975 9.321821 9.933919 5.631889 7.136031 25 C 4.981518 8.000374 8.992353 4.493153 6.111213 26 C 5.262798 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645132 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693093 29 C 7.835978 3.617952 2.350964 4.944110 5.172421 30 C 6.920046 2.344263 3.608636 4.795567 4.737573 31 C 5.599678 1.355821 4.067471 3.684480 3.704407 32 H 7.964633 6.958423 6.885664 4.787621 3.123314 33 H 6.800502 3.471068 5.011616 4.268141 2.137364 34 H 4.126054 4.785560 5.738251 0.976084 3.200978 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613647 6.055390 6.833746 37 H 4.426246 8.734619 11.373312 6.590914 7.275868 38 H 6.774120 10.818150 12.696047 8.001205 8.788941 39 H 7.122381 9.764961 9.777229 5.820645 7.467502 40 H 4.923667 7.381787 7.984321 3.644894 5.616392 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869627 4.505945 2.593898 5.987968 6.142125 43 H 7.358561 2.554592 4.508891 5.765124 5.469808 44 H 4.161949 2.314434 6.137412 3.360147 2.074142 45 H 3.484488 3.837615 6.773776 2.732958 2.039983 46 H 4.214180 4.653052 5.476692 2.616753 5.173927 47 H 3.468722 4.393656 6.576744 3.938782 5.960585 48 H 4.611239 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414125 0.000000 9 N 9.165444 11.236677 7.634363 0.000000 10 C 1.321554 1.358126 5.708944 9.921058 0.000000 11 C 2.204493 1.320416 5.658966 11.327872 2.085245 12 C 2.429163 3.602034 3.377885 10.060014 3.468596 13 C 3.304731 4.413363 2.976943 10.026383 4.294695 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738566 6.934629 3.173101 10.363788 6.782666 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991111 8.019432 2.306489 7.761470 7.307840 18 C 5.207076 7.343682 1.378451 6.864030 6.510032 19 C 8.227783 10.359714 6.488553 1.162767 9.069235 20 C 5.596135 7.837618 2.462670 5.394484 6.811141 21 C 6.499775 8.758634 3.732143 4.832547 7.670000 22 C 7.229044 9.479592 4.877442 3.510004 8.287626 23 C 7.167872 9.369238 5.090806 2.592462 8.130398 24 C 6.354220 8.509228 4.251785 3.512689 7.318664 25 C 5.518040 7.705774 2.870710 4.835513 6.619354 26 C 4.054988 4.392937 4.434673 11.366151 4.686273 27 C 4.436884 4.494140 5.194003 11.538952 4.815108 28 C 5.530648 5.086088 6.543593 12.854688 5.677281 29 C 6.223364 5.561152 7.216237 13.942407 6.358502 30 C 5.958093 5.475226 6.695391 13.809964 6.260971 31 C 4.942633 4.912752 5.369342 12.587753 5.475563 32 H 2.100226 2.150186 6.322113 9.609704 1.081661 33 H 3.233277 2.147509 6.161331 12.277493 3.145338 34 H 3.209970 4.980005 1.939926 8.177890 4.338836 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857953 8.908132 3.349940 7.715725 8.158534 37 H 6.858461 9.077665 4.072217 5.636126 8.055323 38 H 8.055217 10.287865 5.836287 3.489895 9.081700 39 H 6.624962 8.659550 4.892236 3.495315 7.467068 40 H 5.117281 7.194065 2.523074 5.650477 6.195193 41 H 4.219178 4.538851 4.937980 10.732929 4.603426 42 H 7.173545 6.291085 8.289605 14.944957 7.188434 43 H 6.753644 6.154184 7.454869 14.720712 7.032657 44 H 3.256411 3.964568 4.097183 10.995522 4.117109 45 H 2.506688 4.183898 2.765152 9.239661 3.738893 46 H 5.634497 6.952882 2.992057 9.638434 6.658672 47 H 6.632910 7.925447 3.468264 10.536388 7.740584 48 H 6.093635 6.953549 4.180967 11.328256 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969398 2.523560 1.504088 2.481460 17 C 7.208064 4.788194 4.820248 3.915466 4.674635 18 C 6.664434 4.388022 4.275555 3.671817 4.348053 19 C 10.364837 8.981350 8.941568 8.924032 9.262678 20 C 7.375867 5.370804 5.290337 4.935095 5.478713 21 C 8.362478 6.411696 6.534267 6.147635 6.770245 22 C 9.241442 7.494053 7.602563 7.346154 7.885111 23 C 9.245736 7.690039 7.640429 7.546369 7.933472 24 C 8.361106 6.846774 6.609618 6.600959 6.870153 25 C 7.384966 5.646631 5.353176 5.238645 5.560288 26 C 3.315800 2.517402 1.524938 2.537701 2.999464 27 C 3.722365 3.583841 2.533580 3.623593 3.667084 28 C 4.395226 4.725834 3.809248 4.771639 4.660693 29 C 4.718087 5.085876 4.353233 5.125937 5.099410 30 C 4.397962 4.398237 3.851348 4.424174 4.640328 31 C 3.703088 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626673 7.632718 33 H 1.081136 2.864009 3.581319 4.878674 5.915726 34 H 4.348755 2.649792 1.923947 2.490864 3.089814 35 H 4.926146 2.741778 2.169480 1.093748 2.155305 36 H 8.127593 5.746488 5.879533 4.951717 5.673782 37 H 8.603189 6.560225 6.823133 6.313146 7.049163 38 H 10.077592 8.354365 8.563933 8.277704 8.864931 39 H 8.611798 7.306283 6.952685 7.077455 7.211578 40 H 6.836918 5.159937 4.636916 4.613518 4.786618 41 H 3.993237 3.821021 2.723372 3.863663 3.820091 42 H 5.551339 6.133884 5.437070 6.177025 6.063771 43 H 5.053274 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883449 8.762108 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969338 12.748240 9.103310 31 C 4.531328 6.856556 6.616184 11.505546 7.773930 32 H 6.741472 7.896111 7.011010 8.851134 7.099587 33 H 5.736692 7.635859 7.223045 11.285533 8.081088 34 H 2.449661 4.201277 3.186524 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743815 2.729642 4.584179 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777422 8.669675 13.640836 9.878353 44 H 3.392250 5.150910 5.019929 9.901021 6.141742 45 H 2.548464 3.918959 3.537079 8.146962 4.487900 46 H 2.767501 4.802509 4.192123 8.574535 5.087123 47 H 2.691465 4.483702 4.393809 9.427070 5.577744 48 H 3.436175 5.707915 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043743 9.087573 9.047080 7.939979 6.727488 27 C 8.712163 9.622845 9.383102 8.163000 7.075868 28 C 10.095539 11.006752 10.743110 9.501247 8.437985 29 C 10.854745 11.865675 11.728574 10.541303 9.396680 30 C 10.334809 11.445421 11.470922 10.378057 9.144916 31 C 8.979960 10.114079 10.200401 9.159568 7.895174 32 H 7.863292 8.312582 8.054126 7.301028 6.793767 33 H 9.097824 10.059929 10.117556 9.212692 8.157598 34 H 5.122247 6.015267 5.862927 4.746629 3.557303 35 H 6.804023 8.074540 8.405270 7.547479 6.171940 36 H 2.933082 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265574 9.061634 8.690711 7.419053 6.433204 42 H 11.932237 12.932261 12.766457 11.558657 10.435711 43 H 11.063366 12.226209 12.334883 11.287913 10.022102 44 H 7.104933 8.264804 8.581039 7.804127 6.566941 45 H 5.426165 6.531055 6.836346 6.118646 4.925801 46 H 6.444850 7.430750 7.308469 6.149047 4.919373 47 H 6.777235 7.931294 8.083854 7.116002 5.805106 48 H 7.833633 8.935940 8.936121 7.822017 6.540077 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657095 6.495064 7.264932 7.268815 33 H 3.143995 3.636060 4.050599 4.069359 3.624408 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302309 8.318029 9.605195 10.031169 9.213575 37 H 8.343116 9.152552 10.522697 11.167992 10.523682 38 H 10.065129 10.645794 12.031863 12.861341 12.395034 39 H 8.165848 8.204607 9.489114 10.621755 10.600052 40 H 5.909435 6.141757 7.481188 8.488834 8.328921 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323528 3.655203 4.737285 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963495 5.409577 48 H 2.667161 3.192812 3.930581 4.238957 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969697 4.928081 0.000000 35 H 2.830113 7.123370 4.804318 3.491884 0.000000 36 H 7.853703 8.695374 8.562227 5.242913 5.204745 37 H 9.145817 8.313575 9.276333 5.649060 6.816204 38 H 11.047826 9.062195 10.901361 7.037918 8.943675 39 H 9.458310 7.363537 9.485104 5.033712 8.086495 40 H 7.138339 6.440869 7.567546 2.774431 5.629778 41 H 3.369231 5.303946 4.179163 3.168277 4.521699 42 H 3.390745 8.052900 4.836583 6.932971 6.062351 43 H 2.135914 8.060542 4.146372 6.558652 4.573267 44 H 2.800121 5.152982 2.699878 3.637906 2.572083 45 H 4.103607 4.586085 3.797630 2.551769 3.016617 46 H 4.248949 7.402228 6.237019 2.666756 3.062500 47 H 4.430936 8.585878 6.843244 3.901289 2.516596 48 H 3.068133 7.892716 5.739311 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315569 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816863 10.106223 7.358989 5.454640 42 H 11.094028 12.251238 13.933193 11.597887 9.507636 43 H 9.722778 11.168863 13.144519 11.562284 9.247835 44 H 6.042596 7.113419 9.072111 8.320233 6.123769 45 H 4.824924 5.522161 7.348657 6.693024 4.614284 46 H 5.813763 6.882154 8.457146 6.374404 4.037656 47 H 5.373985 6.966356 8.862333 7.533059 5.145579 48 H 6.703995 8.113985 9.926098 8.087177 5.701101 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496102 6.397842 6.060032 4.768069 4.402619 47 H 4.898589 6.877919 5.989140 4.920127 4.819582 48 H 3.556895 5.136200 4.548392 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717646632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000018 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2601 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2281 255. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000791 -0.000000637 2 9 0.000000010 -0.000000015 -0.000000037 3 9 0.000000801 0.000001221 0.000000469 4 8 0.000000358 0.000000248 -0.000000055 5 7 -0.000000569 0.000000539 0.000000307 6 7 -0.000000256 0.000000059 0.000000890 7 7 -0.000000785 0.000000598 0.000001017 8 7 0.000000013 -0.000000262 -0.000000473 9 7 -0.000000347 -0.000000402 -0.000000107 10 6 -0.000000606 0.000000424 0.000000956 11 6 -0.000000404 0.000000289 0.000000733 12 6 -0.000000301 -0.000000305 0.000000134 13 6 -0.000000014 0.000000435 0.000000099 14 6 0.000000211 -0.000000206 -0.000000304 15 6 0.000000598 -0.000000025 -0.000000481 16 6 0.000000030 -0.000000301 -0.000000515 17 6 -0.000000257 -0.000000741 -0.000000783 18 6 -0.000000241 -0.000000685 -0.000000081 19 6 -0.000000492 -0.000000304 -0.000000317 20 6 -0.000000128 -0.000000525 -0.000000446 21 6 -0.000000424 -0.000000770 -0.000000366 22 6 -0.000000008 -0.000000936 -0.000000385 23 6 -0.000000288 -0.000000460 -0.000000189 24 6 -0.000000147 -0.000000221 0.000000061 25 6 0.000000202 -0.000000383 -0.000000153 26 6 0.000000364 0.000000268 0.000000208 27 6 0.000000551 0.000000682 0.000000172 28 6 0.000000425 0.000001001 0.000000427 29 6 0.000000664 0.000000773 0.000000292 30 6 0.000000444 0.000000513 0.000000069 31 6 0.000000119 0.000000433 0.000000091 32 1 -0.000000703 0.000000545 0.000001149 33 1 -0.000000368 0.000000390 0.000000783 34 1 0.000000077 0.000000074 0.000000177 35 1 0.000000123 -0.000000243 -0.000000362 36 1 -0.000000271 -0.000001123 -0.000000716 37 1 -0.000000587 -0.000000944 -0.000000489 38 1 -0.000000612 -0.000000914 -0.000000429 39 1 0.000000006 0.000000023 -0.000000048 40 1 0.000000121 -0.000000050 -0.000000247 41 1 0.000000491 0.000000775 0.000000307 42 1 0.000000672 0.000001006 0.000000422 43 1 0.000000321 0.000000442 0.000000154 44 1 -0.000000348 -0.000000102 0.000000141 45 1 -0.000000419 -0.000000181 0.000000231 46 1 0.000000679 0.000000143 -0.000000463 47 1 0.000000663 -0.000000175 -0.000000754 48 1 0.000000726 0.000000182 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000076 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 73 DE= 7.23D-11 DEPred=-1.13D-11 R=-6.40D+00 Trust test=-6.40D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00288 0.00330 0.00380 0.00665 Eigenvalues --- 0.00803 0.00966 0.01413 0.01526 0.01627 Eigenvalues --- 0.01795 0.01875 0.02021 0.02060 0.02068 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02194 0.02203 0.02208 0.02227 0.02232 Eigenvalues --- 0.02248 0.02252 0.02267 0.02270 0.02385 Eigenvalues --- 0.02432 0.02479 0.02953 0.03145 0.04432 Eigenvalues --- 0.04682 0.04897 0.05161 0.05374 0.05557 Eigenvalues --- 0.05600 0.05950 0.06508 0.06703 0.07239 Eigenvalues --- 0.07274 0.08313 0.08849 0.09655 0.12575 Eigenvalues --- 0.14910 0.15313 0.15818 0.15925 0.15935 Eigenvalues --- 0.15985 0.15999 0.16003 0.16008 0.16013 Eigenvalues --- 0.16015 0.16103 0.16136 0.16829 0.18765 Eigenvalues --- 0.19119 0.19530 0.21028 0.21835 0.21980 Eigenvalues --- 0.22248 0.22776 0.22996 0.23418 0.23697 Eigenvalues --- 0.23986 0.24061 0.24744 0.24881 0.24904 Eigenvalues --- 0.25054 0.25109 0.25271 0.25844 0.26584 Eigenvalues --- 0.27692 0.29196 0.29943 0.30332 0.31296 Eigenvalues --- 0.32675 0.33300 0.33945 0.34449 0.34529 Eigenvalues --- 0.34602 0.34702 0.34814 0.35031 0.35333 Eigenvalues --- 0.35416 0.35469 0.35490 0.35495 0.35507 Eigenvalues --- 0.35695 0.35979 0.35991 0.36275 0.36447 Eigenvalues --- 0.38637 0.39787 0.41104 0.42026 0.42334 Eigenvalues --- 0.43159 0.44382 0.45390 0.45508 0.46580 Eigenvalues --- 0.46686 0.46917 0.47278 0.47606 0.47673 Eigenvalues --- 0.48050 0.48216 0.49574 0.50589 0.51660 Eigenvalues --- 0.52575 0.53532 0.54533 0.55951 0.59113 Eigenvalues --- 0.62857 0.66768 1.26098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.79561096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37935310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000330 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.944842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962494 7.976575 6.690079 2 9 0 -2.017280 10.804793 2.789883 3 9 0 2.371027 9.380290 -0.060152 4 8 0 1.086119 8.435279 4.457246 5 7 0 1.114025 11.201026 5.099611 6 7 0 2.097940 10.929564 5.983433 7 7 0 2.721397 12.601939 4.591110 8 7 0 -0.484284 7.381149 6.490647 9 7 0 3.759675 4.203416 11.983761 10 6 0 3.035302 11.794308 5.636914 11 6 0 1.504520 12.195414 4.278950 12 6 0 -0.112852 10.439033 5.104450 13 6 0 -0.055267 9.197291 4.171211 14 6 0 -1.348764 8.336824 4.372330 15 6 0 -1.355666 7.109362 3.451679 16 6 0 -1.468502 7.891448 5.803966 17 6 0 -2.181122 7.280787 8.049672 18 6 0 -0.860601 7.035206 7.770817 19 6 0 2.978820 4.687684 11.271177 20 6 0 0.126613 6.441833 8.683643 21 6 0 -0.106602 6.377093 10.065290 22 6 0 0.822441 5.801283 10.916241 23 6 0 2.016665 5.281553 10.396188 24 6 0 2.265134 5.349519 9.018669 25 6 0 1.326776 5.924698 8.175827 26 6 0 0.059180 9.650890 2.719802 27 6 0 1.176795 9.302228 1.959867 28 6 0 1.284521 9.731908 0.645657 29 6 0 0.311477 10.509841 0.036800 30 6 0 -0.808047 10.865451 0.782486 31 6 0 -0.913193 10.435045 2.095240 32 1 0 3.978280 11.847509 6.164128 33 1 0 0.877786 12.587149 3.489898 34 1 0 0.930487 8.013152 5.323461 35 1 0 -2.212011 8.965293 4.135441 36 1 0 -2.731211 7.072887 8.956086 37 1 0 -1.014743 6.796983 10.485670 38 1 0 0.635326 5.758347 11.983838 39 1 0 3.189788 4.949140 8.616813 40 1 0 1.514889 5.971614 7.109102 41 1 0 1.957093 8.698105 2.405432 42 1 0 0.430834 10.827308 -0.992943 43 1 0 -1.601444 11.471639 0.359177 44 1 0 -0.937915 11.093208 4.816803 45 1 0 -0.267785 10.114797 6.135104 46 1 0 -0.468114 6.498714 3.631738 47 1 0 -2.243958 6.499153 3.635055 48 1 0 -1.360412 7.415284 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909560 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435502 3.911127 5.614116 2.839501 0.000000 6 N 5.901482 5.210505 6.244979 3.094267 1.350156 7 N 7.622748 5.378589 5.668865 4.478070 2.191980 8 N 2.556528 5.269446 7.420399 2.777062 4.368184 9 N 9.351330 12.707430 13.182724 9.039082 10.166491 10 C 7.187337 5.883308 6.222966 4.058818 2.081342 11 C 6.600482 4.068688 5.244384 3.787541 1.347138 12 C 4.086366 3.019577 5.827839 2.423104 1.444259 13 C 4.035693 2.888186 4.881068 1.401871 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717687 3.812075 5.601635 2.954917 5.055370 16 C 1.739096 4.227698 7.165648 2.938622 4.256626 17 C 1.715563 6.333312 9.534109 4.991317 5.910087 18 C 2.544037 6.352747 8.790160 4.090193 5.328090 19 C 8.191610 11.589322 12.279617 8.003527 9.164568 20 C 3.984007 7.639901 9.493465 4.770420 6.039054 21 C 4.701756 8.728503 10.848153 6.091705 7.029810 22 C 6.076025 9.956748 11.648546 6.980407 7.942004 23 C 6.766861 10.229113 11.236559 6.788441 7.994288 24 C 6.296971 9.321848 9.933948 5.631924 7.136119 25 C 4.981514 8.000401 8.992382 4.493192 6.111301 26 C 5.262789 2.376571 3.625742 2.356062 3.029705 27 C 6.423860 3.626120 2.347927 2.645132 3.669791 28 C 7.592981 4.080524 1.342497 4.030982 4.693089 29 C 7.835972 3.617952 2.350964 4.944110 5.172415 30 C 6.920037 2.344263 3.608636 4.795567 4.737567 31 C 5.599667 1.355821 4.067471 3.684480 3.704401 32 H 7.964615 6.958414 6.885644 4.787625 3.123314 33 H 6.800464 3.471054 5.011643 4.268160 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200989 35 H 2.840240 2.287402 6.227316 3.355911 4.121971 36 H 2.450496 7.242850 10.613647 6.055385 6.833723 37 H 4.426249 8.734572 11.373270 6.590867 7.275773 38 H 6.774122 10.818121 12.696017 8.001173 8.788884 39 H 7.122376 9.765006 9.777279 5.820703 7.467635 40 H 4.923659 7.381835 7.984376 3.644973 5.616538 41 H 6.563623 4.514596 2.591490 2.244463 3.772794 42 H 8.869621 4.505945 2.593898 5.987968 6.142119 43 H 7.358550 2.554592 4.508891 5.765124 5.469801 44 H 4.161910 2.314436 6.137416 3.360147 2.074141 45 H 3.484459 3.837620 6.773775 2.732955 2.039984 46 H 4.214197 4.653058 5.476701 2.616751 5.173929 47 H 3.468753 4.393658 6.576746 3.938781 5.960586 48 H 4.611256 3.474218 4.883679 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417736 6.414147 0.000000 9 N 9.165499 11.236748 7.634362 0.000000 10 C 1.321554 1.358127 5.708968 9.921131 0.000000 11 C 2.204493 1.320416 5.658983 11.327925 2.085245 12 C 2.429163 3.602034 3.377892 10.060035 3.468597 13 C 3.304728 4.413367 2.976947 10.026392 4.294695 14 C 4.604099 5.899601 2.479497 10.055601 5.724807 15 C 5.738564 6.934634 3.173090 10.363767 6.782667 16 C 4.688482 6.419891 1.304078 8.895240 5.961919 17 C 5.991101 8.019414 2.306490 7.761466 7.307829 18 C 5.207085 7.343689 1.378451 6.864029 6.510044 19 C 8.227834 10.359778 6.488552 1.162767 9.069301 20 C 5.596159 7.837642 2.462670 5.394482 6.811169 21 C 6.499735 8.758592 3.732137 4.832547 7.669961 22 C 7.229022 9.479569 4.877437 3.510003 8.287606 23 C 7.167917 9.369291 5.090805 2.592461 8.130455 24 C 6.354331 8.509351 4.251789 3.512688 7.318794 25 C 5.518149 7.705888 2.870717 4.835512 6.619476 26 C 4.054977 4.392936 4.434676 11.366160 4.686266 27 C 4.436870 4.494144 5.194005 11.538960 4.815099 28 C 5.530631 5.086088 6.543595 12.854696 5.677268 29 C 6.223349 5.561146 7.216238 13.942416 6.358487 30 C 5.958080 5.475215 6.695392 13.809973 6.260956 31 C 4.942623 4.912743 5.369343 12.587763 5.475552 32 H 2.100226 2.150186 6.322140 9.609791 1.081661 33 H 3.233278 2.147509 6.161344 12.277540 3.145338 34 H 3.209979 4.980026 1.939930 8.177897 4.338852 35 H 5.084203 6.145840 3.322883 10.951376 6.147524 36 H 6.857939 8.908107 3.349940 7.715717 8.158517 37 H 6.858364 9.077560 4.072204 5.636128 8.055220 38 H 8.055159 10.287802 5.836280 3.489895 9.081639 39 H 6.625126 8.659734 4.892244 3.495313 7.467261 40 H 5.117456 7.194245 2.523087 5.650477 6.195383 41 H 4.219164 4.538862 4.937983 10.732937 4.603421 42 H 7.173529 6.291077 8.289606 14.944965 7.188417 43 H 6.753633 6.154169 7.454869 14.720721 7.032641 44 H 3.256412 3.964564 4.097184 10.995540 4.117108 45 H 2.506692 4.183897 2.765161 9.239679 3.738895 46 H 5.634495 6.952893 2.992041 9.638406 6.658676 47 H 6.632910 7.925452 3.468252 10.536362 7.740587 48 H 6.093628 6.953551 4.180957 11.328234 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381314 1.554405 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893468 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969394 2.523559 1.504088 2.481461 17 C 7.208042 4.788172 4.820240 3.915467 4.674645 18 C 6.664435 4.388016 4.275552 3.671815 4.348050 19 C 10.364884 8.981368 8.941575 8.924029 9.262658 20 C 7.375883 5.370807 5.290338 4.935093 5.478703 21 C 8.362435 6.411656 6.534242 6.147626 6.770246 22 C 9.241417 7.494025 7.602545 7.346147 7.885107 23 C 9.245776 7.690054 7.640435 7.546367 7.933455 24 C 8.361206 6.846830 6.609649 6.600963 6.870125 25 C 7.385061 5.646689 5.353210 5.238650 5.560260 26 C 3.315804 2.517402 1.524939 2.537701 2.999466 27 C 3.722375 3.583841 2.533580 3.623594 3.667086 28 C 4.395233 4.725834 3.809248 4.771639 4.660696 29 C 4.718087 5.085877 4.353233 5.125937 5.099414 30 C 4.397957 4.398238 3.851349 4.424173 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221578 6.626677 7.632718 33 H 1.081136 2.864008 3.581328 4.878676 5.915735 34 H 4.348774 2.649796 1.923948 2.490863 3.089806 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127565 5.746464 5.879524 4.951718 5.673795 37 H 8.603088 6.560142 6.823084 6.313130 7.049173 38 H 10.077531 8.354315 8.563901 8.277694 8.864933 39 H 8.611950 7.306370 6.952737 7.077464 7.211541 40 H 6.837073 5.160039 4.636981 4.613529 4.786575 41 H 3.993252 3.821020 2.723372 3.863665 3.820093 42 H 5.551339 6.133885 5.437070 6.177025 6.063775 43 H 5.053265 5.079350 4.700524 5.098658 5.352891 44 H 2.733063 1.091520 2.188689 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173355 46 H 6.063213 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880302 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612661 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030349 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774770 2.452764 2.424660 23 C 6.328225 5.208118 4.271596 1.429696 2.802027 24 C 5.543983 4.943475 3.764159 2.453807 2.424596 25 C 4.160217 3.763010 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761993 10.309400 6.772739 27 C 4.874935 7.242069 6.561822 10.547123 7.381998 28 C 6.129810 8.534525 7.914648 11.883456 8.762109 29 C 6.579097 8.991438 8.559315 12.931491 9.557759 30 C 5.873343 8.218707 7.969336 12.748247 9.103310 31 C 4.531325 6.856548 6.616181 11.505553 7.773931 32 H 6.741481 7.896104 7.011026 8.851213 7.099621 33 H 5.736687 7.635832 7.223042 11.285575 8.081099 34 H 2.449662 4.201274 3.186523 7.115458 3.795535 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607064 2.939322 37 H 4.829296 2.743828 2.729640 4.584180 2.162435 38 H 6.867826 5.072265 4.649486 2.673232 3.408406 39 H 6.186190 5.882593 4.633900 2.675540 3.408173 40 H 3.780181 4.032259 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784112 6.917901 42 H 7.643607 10.058281 9.635939 13.949762 10.628323 43 H 6.517758 8.777413 8.669671 13.640844 9.878353 44 H 3.392238 5.150880 5.019917 9.901036 6.141739 45 H 2.548461 3.918935 3.537072 8.146978 4.487902 46 H 2.767501 4.802518 4.192117 8.574509 5.087109 47 H 2.691467 4.483720 4.393809 9.427046 5.577736 48 H 3.436176 5.707925 5.404756 10.243014 6.527603 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414395 2.789167 2.412382 1.386265 0.000000 26 C 8.043720 9.087555 9.047085 7.940010 6.727519 27 C 8.712141 9.622828 9.383108 8.163031 7.075900 28 C 10.095518 11.006735 10.743116 9.501277 8.438014 29 C 10.854723 11.865658 11.728580 10.541332 9.396708 30 C 10.334787 11.445404 11.470927 10.378085 9.144944 31 C 8.979937 10.114062 10.200406 9.159597 7.895203 32 H 7.863255 8.312566 8.054194 7.301175 6.793901 33 H 9.097780 10.059901 10.117590 9.212781 8.157682 34 H 5.122225 6.015250 5.862932 4.746661 3.557341 35 H 6.804016 8.074535 8.405272 7.547487 6.171948 36 H 2.933093 4.252956 5.274950 5.285582 4.288869 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873346 3.396012 2.143901 1.084200 41 H 8.265553 9.061616 8.690717 7.419085 6.433238 42 H 11.932215 12.932244 12.766462 11.558685 10.435738 43 H 11.063344 12.226192 12.334888 11.287940 10.022128 44 H 7.104889 8.264773 8.581050 7.804176 6.566990 45 H 5.426120 6.531024 6.836359 6.118701 4.925861 46 H 6.444848 7.430742 7.308446 6.149009 4.919336 47 H 6.777250 7.931299 8.083834 7.115959 5.805063 48 H 7.833631 8.935934 8.936103 7.821991 6.540052 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264912 7.268798 33 H 3.144007 3.636084 4.050622 4.069373 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762678 4.041121 4.999202 5.054946 4.101710 36 H 7.302303 8.318026 9.605192 10.031165 9.213568 37 H 8.343069 9.152508 10.522654 11.167948 10.523637 38 H 10.065098 10.645763 12.031832 12.861310 12.395004 39 H 8.165899 8.204660 9.489164 10.621803 10.600099 40 H 5.909494 6.141817 7.481243 8.488885 8.328970 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918416 4.974910 4.042827 45 H 3.462139 4.492180 5.717541 6.138478 5.431931 46 H 3.323534 3.655211 4.737293 5.442470 5.225149 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192811 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969713 4.928100 0.000000 35 H 2.830110 7.123373 4.804312 3.491885 0.000000 36 H 7.853694 8.695362 8.562193 5.242909 5.204746 37 H 9.145771 8.313472 9.276234 5.649017 6.816189 38 H 11.047796 9.062133 10.901300 7.037890 8.943667 39 H 9.458358 7.363754 9.485241 5.033764 8.086508 40 H 7.138391 6.441072 7.567684 2.774513 5.629793 41 H 3.369231 5.303936 4.179190 3.168276 4.521698 42 H 3.390745 8.052878 4.836596 6.932970 6.062347 43 H 2.135914 8.060524 4.146367 6.558652 4.573263 44 H 2.800124 5.152982 2.699871 3.637908 2.572081 45 H 4.103609 4.586087 3.797627 2.551770 3.016625 46 H 4.248956 7.402230 6.237034 2.666745 3.062500 47 H 4.430938 8.585881 6.843248 3.901283 2.516595 48 H 3.068138 7.892711 5.739321 3.759886 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315602 0.000000 38 H 4.714751 2.458862 0.000000 39 H 6.299495 4.958349 4.303132 0.000000 40 H 4.759572 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816820 10.106192 7.359045 5.454706 42 H 11.094024 12.251194 13.933163 11.597935 9.507685 43 H 9.722769 11.168818 13.144489 11.562329 9.247881 44 H 6.042563 7.113333 9.072058 8.320312 6.123856 45 H 4.824897 5.522071 7.348603 6.693109 4.614388 46 H 5.813773 6.882161 8.457145 6.374355 4.037598 47 H 5.374008 6.966391 8.862351 7.532998 5.145507 48 H 6.704008 8.113990 9.926097 8.087143 5.701065 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522600 0.000000 45 H 4.568101 7.197554 6.081200 1.773212 0.000000 46 H 3.496109 6.397852 6.060039 4.768067 4.402616 47 H 4.898591 6.877921 5.989141 4.920124 4.819584 48 H 3.556891 5.136203 4.548399 4.419697 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722043 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2712231407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000025 0.000017 -0.000023 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000338 -0.000000777 -0.000000566 2 9 0.000000136 -0.000000047 -0.000000091 3 9 0.000000921 0.000001175 0.000000379 4 8 0.000000407 0.000000280 -0.000000164 5 7 -0.000000466 0.000000239 0.000000677 6 7 -0.000000633 0.000000416 0.000000503 7 7 -0.000000179 0.000000688 0.000001120 8 7 -0.000000249 -0.000000195 -0.000000444 9 7 -0.000000366 -0.000000369 -0.000000119 10 6 -0.000000613 0.000000371 0.000000991 11 6 -0.000000780 -0.000000030 0.000000890 12 6 -0.000000140 -0.000000114 0.000000132 13 6 -0.000000151 0.000000416 -0.000000091 14 6 0.000000207 -0.000000184 -0.000000453 15 6 0.000000608 0.000000021 -0.000000452 16 6 0.000000552 -0.000000531 -0.000000186 17 6 -0.000000192 -0.000000807 -0.000000742 18 6 -0.000000002 -0.000000616 -0.000000403 19 6 -0.000000242 -0.000000474 -0.000000102 20 6 -0.000000184 -0.000000527 -0.000000319 21 6 -0.000000384 -0.000000836 -0.000000551 22 6 -0.000000408 -0.000000783 -0.000000421 23 6 -0.000000293 -0.000000461 -0.000000107 24 6 -0.000000003 -0.000000212 -0.000000087 25 6 -0.000000144 -0.000000103 -0.000000283 26 6 0.000000285 0.000000298 0.000000145 27 6 0.000000412 0.000000693 0.000000362 28 6 0.000000446 0.000000968 0.000000499 29 6 0.000000644 0.000000812 0.000000214 30 6 0.000000310 0.000000526 0.000000273 31 6 0.000000173 0.000000365 0.000000171 32 1 -0.000000688 0.000000567 0.000001120 33 1 -0.000000454 0.000000484 0.000000646 34 1 0.000000053 -0.000000004 0.000000312 35 1 0.000000128 -0.000000209 -0.000000345 36 1 -0.000000349 -0.000001069 -0.000000757 37 1 -0.000000525 -0.000001086 -0.000000500 38 1 -0.000000607 -0.000000986 -0.000000403 39 1 0.000000123 0.000000046 -0.000000072 40 1 0.000000195 -0.000000036 -0.000000168 41 1 0.000000495 0.000000758 0.000000278 42 1 0.000000681 0.000001025 0.000000358 43 1 0.000000340 0.000000452 0.000000119 44 1 -0.000000365 -0.000000109 0.000000163 45 1 -0.000000385 -0.000000181 0.000000126 46 1 0.000000662 0.000000155 -0.000000463 47 1 0.000000648 -0.000000197 -0.000000758 48 1 0.000000714 0.000000189 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000070 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 74 DE= -6.64D-11 DEPred=-3.94D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00205 0.00240 0.00303 0.00357 0.00690 Eigenvalues --- 0.00818 0.00966 0.01383 0.01570 0.01633 Eigenvalues --- 0.01795 0.01877 0.02027 0.02060 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02184 Eigenvalues --- 0.02196 0.02204 0.02208 0.02226 0.02234 Eigenvalues --- 0.02249 0.02253 0.02264 0.02270 0.02386 Eigenvalues --- 0.02435 0.02479 0.02951 0.03145 0.04415 Eigenvalues --- 0.04702 0.04863 0.05181 0.05404 0.05556 Eigenvalues --- 0.05605 0.05986 0.06515 0.06767 0.07317 Eigenvalues --- 0.07356 0.08314 0.08857 0.09653 0.12599 Eigenvalues --- 0.14991 0.15360 0.15809 0.15922 0.15958 Eigenvalues --- 0.15989 0.15998 0.16004 0.16007 0.16013 Eigenvalues --- 0.16014 0.16109 0.16143 0.16829 0.18827 Eigenvalues --- 0.19102 0.19787 0.20995 0.21852 0.21985 Eigenvalues --- 0.22238 0.22773 0.22991 0.23434 0.23713 Eigenvalues --- 0.24008 0.24315 0.24792 0.24876 0.24929 Eigenvalues --- 0.25089 0.25125 0.25278 0.25850 0.26588 Eigenvalues --- 0.27778 0.29189 0.30050 0.30420 0.31444 Eigenvalues --- 0.32779 0.33291 0.33840 0.34452 0.34530 Eigenvalues --- 0.34603 0.34698 0.34811 0.35059 0.35334 Eigenvalues --- 0.35416 0.35469 0.35485 0.35491 0.35512 Eigenvalues --- 0.35695 0.35988 0.36011 0.36253 0.36431 Eigenvalues --- 0.38645 0.39804 0.41087 0.42028 0.42397 Eigenvalues --- 0.43204 0.44359 0.45398 0.45792 0.46581 Eigenvalues --- 0.46783 0.46922 0.47295 0.47629 0.47775 Eigenvalues --- 0.48076 0.48238 0.49716 0.50734 0.52169 Eigenvalues --- 0.52564 0.53537 0.54548 0.56063 0.59196 Eigenvalues --- 0.63143 0.67049 1.26081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.92543303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54372 0.45628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 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0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 -0.00000 0.00000 3.13834 D100 0.00438 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01149 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 -0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 -0.00000 0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D111 0.00355 -0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 -0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-2.691265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017278 10.804800 2.789886 3 9 0 2.371019 9.380281 -0.060156 4 8 0 1.086114 8.435273 4.457243 5 7 0 1.114034 11.201017 5.099612 6 7 0 2.097946 10.929550 5.983436 7 7 0 2.721419 12.601915 4.591108 8 7 0 -0.484287 7.381155 6.490649 9 7 0 3.759686 4.203440 11.983764 10 6 0 3.035316 11.794285 5.636914 11 6 0 1.504538 12.195399 4.278947 12 6 0 -0.112847 10.439032 5.104449 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348770 8.336828 4.372332 15 6 0 -1.355680 7.109368 3.451679 16 6 0 -1.468506 7.891451 5.803968 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978828 4.687703 11.271179 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106621 6.377059 10.065286 22 6 0 0.822426 5.801255 10.916238 23 6 0 2.016670 5.281567 10.396190 24 6 0 2.265155 5.349568 9.018675 25 6 0 1.326794 5.924742 8.175833 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731903 0.645656 29 6 0 0.311474 10.509841 0.036799 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978293 11.847480 6.164129 33 1 0 0.877807 12.587137 3.489894 34 1 0 0.930482 8.013150 5.323460 35 1 0 -2.212015 8.965302 4.135447 36 1 0 -2.731218 7.072875 8.956082 37 1 0 -1.014778 6.796915 10.485664 38 1 0 0.635297 5.758291 11.983831 39 1 0 3.189825 4.949222 8.616824 40 1 0 1.514921 5.971684 7.109112 41 1 0 1.957085 8.698097 2.405428 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601442 11.471647 0.359179 44 1 0 -0.937906 11.093213 4.816802 45 1 0 -0.267783 10.114798 6.135103 46 1 0 -0.468129 6.498717 3.631733 47 1 0 -2.243974 6.499162 3.635057 48 1 0 -1.360429 7.415292 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911130 5.614116 2.839500 0.000000 6 N 5.901490 5.210508 6.244982 3.094267 1.350156 7 N 7.622760 5.378594 5.668859 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368176 9 N 9.351331 12.707425 13.182719 9.039077 10.166470 10 C 7.187346 5.883311 6.222966 4.058814 2.081342 11 C 6.600496 4.068692 5.244378 3.787535 1.347138 12 C 4.086378 3.019577 5.827838 2.423105 1.444259 13 C 4.035698 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717679 3.812073 5.601635 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256625 17 C 1.715562 6.333316 9.534109 4.991318 5.910094 18 C 2.544037 6.352749 8.790160 4.090193 5.328089 19 C 8.191612 11.589317 12.279612 8.003522 9.164549 20 C 3.984007 7.639901 9.493464 4.770419 6.039047 21 C 4.701756 8.728513 10.848162 6.091716 7.029828 22 C 6.076025 9.956755 11.648553 6.980415 7.942015 23 C 6.766863 10.229110 11.236556 6.788437 7.994272 24 C 6.296973 9.321835 9.933934 5.631907 7.136077 25 C 4.981516 8.000388 8.992368 4.493173 6.111259 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835975 3.617952 2.350964 4.944110 5.172417 30 C 6.920041 2.344263 3.608636 4.795567 4.737569 31 C 5.599672 1.355821 4.067471 3.684480 3.704403 32 H 7.964623 6.958417 6.885646 4.787621 3.123314 33 H 6.800479 3.471060 5.011632 4.268153 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200984 35 H 2.840241 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242855 10.613647 6.055387 6.833731 37 H 4.426248 8.734594 11.373289 6.590889 7.275817 38 H 6.774122 10.818134 12.696030 8.001187 8.788909 39 H 7.122379 9.764984 9.777255 5.820675 7.467572 40 H 4.923663 7.381812 7.984350 3.644935 5.616469 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142121 43 H 7.358556 2.554592 4.508891 5.765124 5.469804 44 H 4.161927 2.314435 6.137413 3.360147 2.074141 45 H 3.484471 3.837618 6.773775 2.732958 2.039984 46 H 4.214190 4.653055 5.476698 2.616751 5.173928 47 H 3.468740 4.393657 6.576747 3.938781 5.960585 48 H 4.611248 3.474214 4.883682 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414136 0.000000 9 N 9.165472 11.236714 7.634362 0.000000 10 C 1.321554 1.358127 5.708957 9.921096 0.000000 11 C 2.204493 1.320416 5.658975 11.327899 2.085245 12 C 2.429163 3.602034 3.377888 10.060024 3.468596 13 C 3.304728 4.413364 2.976945 10.026387 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934631 3.173095 10.363776 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991105 8.019421 2.306489 7.761468 7.307833 18 C 5.207080 7.343685 1.378452 6.864029 6.510038 19 C 8.227809 10.359747 6.488553 1.162767 9.069269 20 C 5.596147 7.837630 2.462670 5.394483 6.811155 21 C 6.499753 8.758611 3.732140 4.832547 7.669979 22 C 7.229032 9.479579 4.877440 3.510003 8.287614 23 C 7.167895 9.369266 5.090806 2.592461 8.130427 24 C 6.354277 8.509293 4.251787 3.512689 7.318732 25 C 5.518096 7.705834 2.870714 4.835512 6.619418 26 C 4.054980 4.392935 4.434674 11.366154 4.686267 27 C 4.436873 4.494139 5.194004 11.538955 4.815099 28 C 5.530635 5.086084 6.543594 12.854691 5.677269 29 C 6.223353 5.561145 7.216237 13.942410 6.358490 30 C 5.958084 5.475218 6.695392 13.809968 6.260960 31 C 4.942626 4.912745 5.369343 12.587757 5.475554 32 H 2.100226 2.150186 6.322128 9.609749 1.081661 33 H 3.233278 2.147509 6.161338 12.277517 3.145338 34 H 3.209974 4.980016 1.939927 8.177893 4.338843 35 H 5.084201 6.145840 3.322882 10.951375 6.147523 36 H 6.857944 8.908116 3.349940 7.715721 8.158524 37 H 6.858409 9.077608 4.072211 5.636127 8.055268 38 H 8.055185 10.287830 5.836284 3.489895 9.081667 39 H 6.625048 8.659648 4.892240 3.495314 7.467170 40 H 5.117373 7.194161 2.523081 5.650477 6.195293 41 H 4.219166 4.538854 4.937981 10.732931 4.603419 42 H 7.173533 6.291077 8.289605 14.944959 7.188420 43 H 6.753636 6.154174 7.454869 14.720716 7.032645 44 H 3.256412 3.964566 4.097183 10.995530 4.117108 45 H 2.506691 4.183898 2.765157 9.239669 3.738895 46 H 5.634494 6.952887 2.992049 9.638419 6.658672 47 H 6.632909 7.925449 3.468258 10.536374 7.740585 48 H 6.093630 6.953549 4.180962 11.328244 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208050 4.788181 4.820243 3.915466 4.674641 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364861 8.981358 8.941571 8.924030 9.262667 20 C 7.375874 5.370805 5.290337 4.935094 5.478708 21 C 8.362453 6.411674 6.534254 6.147630 6.770245 22 C 9.241427 7.494037 7.602553 7.346151 7.885109 23 C 9.245756 7.690046 7.640432 7.546368 7.933463 24 C 8.361158 6.846803 6.609634 6.600961 6.870138 25 C 7.385016 5.646661 5.353194 5.238647 5.560273 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348765 2.649794 1.923948 2.490864 3.089810 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127575 5.746473 5.879527 4.951718 5.673790 37 H 8.603134 6.560180 6.823106 6.313138 7.049169 38 H 10.077558 8.354337 8.563916 8.277699 8.864932 39 H 8.611879 7.306328 6.952712 7.077460 7.211558 40 H 6.837000 5.159991 4.636950 4.613524 4.786595 41 H 3.993244 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063774 43 H 5.053267 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727099 4.173355 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943479 3.764160 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720302 1.402033 26 C 3.865426 6.248511 5.761993 10.309396 6.772738 27 C 4.874935 7.242069 6.561822 10.547118 7.381997 28 C 6.129810 8.534525 7.914648 11.883451 8.762108 29 C 6.579097 8.991440 8.559316 12.931487 9.557758 30 C 5.873344 8.218710 7.969337 12.748243 9.103310 31 C 4.531326 6.856552 6.616183 11.505549 7.773930 32 H 6.741476 7.896107 7.011018 8.851175 7.099605 33 H 5.736689 7.635842 7.223042 11.285555 8.081092 34 H 2.449661 4.201274 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072262 4.649486 2.673231 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780178 4.032265 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917900 42 H 7.643607 10.058282 9.635940 13.949757 10.628322 43 H 6.517760 8.777417 8.669673 13.640839 9.878353 44 H 3.392243 5.150892 5.019922 9.901028 6.141740 45 H 2.548462 3.918944 3.537074 8.146970 4.487901 46 H 2.767501 4.802515 4.192120 8.574521 5.087116 47 H 2.691466 4.483713 4.393810 9.427057 5.577740 48 H 3.436175 5.707921 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043730 9.087563 9.047082 7.939995 6.727504 27 C 8.712151 9.622835 9.383104 8.163016 7.075884 28 C 10.095527 11.006742 10.743112 9.501262 8.438000 29 C 10.854733 11.865666 11.728576 10.541318 9.396695 30 C 10.334797 11.445412 11.470924 10.378072 9.144930 31 C 8.979947 10.114070 10.200403 9.159583 7.895189 32 H 7.863272 8.312573 8.054162 7.301106 6.793838 33 H 9.097799 10.059913 10.117573 9.212739 8.157642 34 H 5.122235 6.015257 5.862929 4.746645 3.557323 35 H 6.804019 8.074537 8.405271 7.547483 6.171944 36 H 2.933088 4.252954 5.274954 5.285589 4.288876 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061623 8.690713 7.419069 6.433221 42 H 11.932225 12.932252 12.766459 11.558671 10.435725 43 H 11.063354 12.226199 12.334885 11.287927 10.022115 44 H 7.104909 8.264787 8.581044 7.804153 6.566967 45 H 5.426140 6.531038 6.836352 6.118675 4.925832 46 H 6.444850 7.430746 7.308457 6.149027 4.919353 47 H 6.777244 7.931297 8.083844 7.115979 5.805083 48 H 7.833632 8.935937 8.936112 7.822003 6.540064 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495048 7.264916 7.268802 33 H 3.144002 3.636075 4.050612 4.069368 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302305 8.318027 9.605193 10.031167 9.213571 37 H 8.343091 9.152528 10.522674 11.167968 10.523658 38 H 10.065112 10.645777 12.031845 12.861324 12.395018 39 H 8.165874 8.204634 9.489140 10.621780 10.600076 40 H 5.909466 6.141788 7.481217 8.488861 8.328947 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192813 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969705 4.928093 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853698 8.695367 8.562206 5.242910 5.204745 37 H 9.145793 8.313521 9.276278 5.649036 6.816196 38 H 11.047810 9.062162 10.901326 7.037902 8.943670 39 H 9.458335 7.363651 9.485177 5.033739 8.086502 40 H 7.138366 6.440976 7.567620 2.774474 5.629786 41 H 3.369232 5.303935 4.179180 3.168276 4.521699 42 H 3.390745 8.052882 4.836591 6.932970 6.062350 43 H 2.135914 8.060529 4.146368 6.558652 4.573266 44 H 2.800122 5.152982 2.699872 3.637907 2.572081 45 H 4.103608 4.586087 3.797627 2.551770 3.016621 46 H 4.248953 7.402227 6.237028 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516596 48 H 3.068136 7.892711 5.739317 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458860 0.000000 39 H 6.299504 4.958349 4.303132 0.000000 40 H 4.759582 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816840 10.106205 7.359018 5.454675 42 H 11.094026 12.251214 13.933176 11.597912 9.507661 43 H 9.722773 11.168839 13.144503 11.562307 9.247859 44 H 6.042576 7.113373 9.072082 8.320274 6.123815 45 H 4.824907 5.522112 7.348627 6.693069 4.614339 46 H 5.813770 6.882159 8.457146 6.374377 4.037625 47 H 5.373999 6.966376 8.862343 7.533026 5.145540 48 H 6.704002 8.113989 9.926098 8.087159 5.701082 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496106 6.397848 6.060036 4.768068 4.402617 47 H 4.898591 6.877922 5.989142 4.920125 4.819583 48 H 3.556895 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716450466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2859 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000772 -0.000000672 2 9 0.000000050 -0.000000008 -0.000000044 3 9 0.000000784 0.000001221 0.000000478 4 8 0.000000196 0.000000292 0.000000096 5 7 -0.000000401 0.000000293 0.000000450 6 7 -0.000000475 0.000000205 0.000000757 7 7 -0.000000680 0.000000570 0.000000952 8 7 0.000000021 -0.000000331 -0.000000262 9 7 -0.000000313 -0.000000418 -0.000000072 10 6 -0.000000606 0.000000411 0.000001017 11 6 -0.000000447 0.000000416 0.000000762 12 6 -0.000000331 -0.000000071 0.000000205 13 6 0.000000108 0.000000133 0.000000041 14 6 0.000000219 -0.000000145 -0.000000308 15 6 0.000000598 0.000000007 -0.000000504 16 6 0.000000004 -0.000000343 -0.000000439 17 6 -0.000000134 -0.000000858 -0.000000653 18 6 -0.000000111 -0.000000603 -0.000000343 19 6 -0.000000262 -0.000000453 -0.000000102 20 6 -0.000000164 -0.000000523 -0.000000459 21 6 -0.000000412 -0.000000776 -0.000000454 22 6 -0.000000460 -0.000000745 -0.000000304 23 6 -0.000000255 -0.000000460 -0.000000274 24 6 -0.000000068 -0.000000192 -0.000000230 25 6 -0.000000023 -0.000000243 -0.000000191 26 6 0.000000272 0.000000368 0.000000135 27 6 0.000000461 0.000000695 0.000000260 28 6 0.000000585 0.000000924 0.000000357 29 6 0.000000579 0.000000829 0.000000303 30 6 0.000000376 0.000000524 0.000000165 31 6 0.000000214 0.000000310 0.000000090 32 1 -0.000000696 0.000000546 0.000001141 33 1 -0.000000360 0.000000381 0.000000771 34 1 0.000000111 0.000000128 0.000000030 35 1 0.000000143 -0.000000244 -0.000000363 36 1 -0.000000346 -0.000001089 -0.000000736 37 1 -0.000000552 -0.000001016 -0.000000484 38 1 -0.000000614 -0.000000955 -0.000000358 39 1 0.000000099 0.000000014 -0.000000066 40 1 0.000000174 -0.000000054 -0.000000180 41 1 0.000000481 0.000000767 0.000000301 42 1 0.000000679 0.000001020 0.000000378 43 1 0.000000338 0.000000445 0.000000130 44 1 -0.000000345 -0.000000125 0.000000187 45 1 -0.000000392 -0.000000213 0.000000151 46 1 0.000000670 0.000000143 -0.000000451 47 1 0.000000669 -0.000000178 -0.000000751 48 1 0.000000716 0.000000175 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 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 75 DE= 3.09D-11 DEPred=-2.69D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00249 0.00255 0.00309 0.00361 0.00664 Eigenvalues --- 0.00807 0.00964 0.01416 0.01541 0.01628 Eigenvalues --- 0.01795 0.01875 0.02023 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02167 0.02175 0.02185 Eigenvalues --- 0.02194 0.02203 0.02209 0.02227 0.02232 Eigenvalues --- 0.02248 0.02252 0.02267 0.02271 0.02385 Eigenvalues --- 0.02440 0.02480 0.02949 0.03142 0.04444 Eigenvalues --- 0.04693 0.04878 0.05152 0.05371 0.05554 Eigenvalues --- 0.05602 0.05941 0.06508 0.06705 0.07238 Eigenvalues --- 0.07296 0.08311 0.08856 0.09670 0.12564 Eigenvalues --- 0.14857 0.15294 0.15802 0.15926 0.15953 Eigenvalues --- 0.15983 0.15999 0.16003 0.16007 0.16013 Eigenvalues --- 0.16013 0.16105 0.16142 0.16834 0.18728 Eigenvalues --- 0.19115 0.19501 0.21050 0.21811 0.22055 Eigenvalues --- 0.22245 0.22789 0.23030 0.23423 0.23698 Eigenvalues --- 0.24003 0.24189 0.24726 0.24880 0.24894 Eigenvalues --- 0.25071 0.25105 0.25272 0.25844 0.26651 Eigenvalues --- 0.27761 0.29208 0.29917 0.30341 0.31387 Eigenvalues --- 0.32758 0.33333 0.34006 0.34454 0.34528 Eigenvalues --- 0.34610 0.34696 0.34819 0.35081 0.35333 Eigenvalues --- 0.35416 0.35472 0.35487 0.35491 0.35510 Eigenvalues --- 0.35693 0.35975 0.35994 0.36308 0.36468 Eigenvalues --- 0.38628 0.39808 0.41118 0.42046 0.42340 Eigenvalues --- 0.43197 0.44359 0.45395 0.45729 0.46557 Eigenvalues --- 0.46650 0.46920 0.47230 0.47626 0.47765 Eigenvalues --- 0.48066 0.48213 0.49700 0.50376 0.51536 Eigenvalues --- 0.52544 0.53510 0.54510 0.55964 0.59172 Eigenvalues --- 0.62952 0.66905 1.26105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.06037193D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49238991D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.431223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976571 6.690079 2 9 0 -2.017279 10.804797 2.789885 3 9 0 2.371023 9.380285 -0.060154 4 8 0 1.086117 8.435276 4.457245 5 7 0 1.114029 11.201022 5.099611 6 7 0 2.097943 10.929558 5.983434 7 7 0 2.721408 12.601927 4.591107 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759681 4.203427 11.983762 10 6 0 3.035309 11.794297 5.636912 11 6 0 1.504528 12.195407 4.278948 12 6 0 -0.112849 10.439032 5.104449 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372331 15 6 0 -1.355673 7.109365 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181125 7.280784 8.049671 18 6 0 -0.860603 7.035206 7.770818 19 6 0 2.978823 4.687693 11.271178 20 6 0 0.126612 6.441835 8.683644 21 6 0 -0.106612 6.377074 10.065288 22 6 0 0.822433 5.801267 10.916239 23 6 0 2.016667 5.281559 10.396189 24 6 0 2.265145 5.349545 9.018672 25 6 0 1.326785 5.924722 8.175831 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176792 9.302225 1.959866 28 6 0 1.284518 9.731905 0.645657 29 6 0 0.311475 10.509840 0.036800 30 6 0 -0.808047 10.865453 0.782487 31 6 0 -0.913193 10.435047 2.095240 32 1 0 3.978287 11.847495 6.164126 33 1 0 0.877796 12.587143 3.489895 34 1 0 0.930485 8.013151 5.323461 35 1 0 -2.212013 8.965297 4.135444 36 1 0 -2.731215 7.072882 8.956084 37 1 0 -1.014762 6.796945 10.485667 38 1 0 0.635310 5.758315 11.983834 39 1 0 3.189808 4.949184 8.616819 40 1 0 1.514907 5.971652 7.109108 41 1 0 1.957089 8.698101 2.405430 42 1 0 0.430833 10.827308 -0.992943 43 1 0 -1.601443 11.471643 0.359178 44 1 0 -0.937911 11.093210 4.816802 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468121 6.498716 3.631736 47 1 0 -2.243966 6.499158 3.635056 48 1 0 -1.360421 7.415288 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435507 3.911128 5.614116 2.839501 0.000000 6 N 5.901486 5.210506 6.244980 3.094267 1.350156 7 N 7.622754 5.378590 5.668860 4.478066 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368180 9 N 9.351331 12.707428 13.182722 9.039079 10.166482 10 C 7.187341 5.883309 6.222965 4.058816 2.081342 11 C 6.600488 4.068689 5.244380 3.787538 1.347138 12 C 4.086371 3.019577 5.827838 2.423105 1.444259 13 C 4.035695 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717683 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715563 6.333314 9.534108 4.991318 5.910090 18 C 2.544037 6.352748 8.790161 4.090193 5.328090 19 C 8.191611 11.589320 12.279615 8.003525 9.164560 20 C 3.984007 7.639901 9.493464 4.770420 6.039051 21 C 4.701756 8.728508 10.848158 6.091711 7.029821 22 C 6.076025 9.956752 11.648550 6.980412 7.942012 23 C 6.766862 10.229112 11.236558 6.788439 7.994281 24 C 6.296972 9.321841 9.933940 5.631915 7.136098 25 C 4.981515 8.000394 8.992374 4.493182 6.111279 26 C 5.262791 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920039 2.344263 3.608636 4.795567 4.737567 31 C 5.599669 1.355821 4.067471 3.684480 3.704402 32 H 7.964620 6.958414 6.885644 4.787623 3.123314 33 H 6.800470 3.471056 5.011638 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833727 37 H 4.426249 8.734585 11.373281 6.590880 7.275798 38 H 6.774122 10.818129 12.696024 8.001181 8.788900 39 H 7.122378 9.764994 9.777266 5.820688 7.467602 40 H 4.923661 7.381822 7.984361 3.644953 5.616501 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358552 2.554592 4.508891 5.765124 5.469802 44 H 4.161917 2.314435 6.137414 3.360147 2.074141 45 H 3.484464 3.837619 6.773775 2.732957 2.039984 46 H 4.214194 4.653057 5.476699 2.616751 5.173929 47 H 3.468746 4.393657 6.576746 3.938781 5.960585 48 H 4.611252 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414142 0.000000 9 N 9.165487 11.236733 7.634362 0.000000 10 C 1.321554 1.358127 5.708963 9.921115 0.000000 11 C 2.204493 1.320416 5.658979 11.327914 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468597 13 C 3.304728 4.413365 2.976946 10.026390 4.294694 14 C 4.604099 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934632 3.173092 10.363771 6.782666 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991103 8.019417 2.306489 7.761467 7.307831 18 C 5.207083 7.343688 1.378451 6.864029 6.510041 19 C 8.227823 10.359764 6.488553 1.162767 9.069287 20 C 5.596154 7.837637 2.462669 5.394483 6.811163 21 C 6.499747 8.758604 3.732139 4.832547 7.669973 22 C 7.229029 9.479577 4.877439 3.510003 8.287613 23 C 7.167907 9.369280 5.090805 2.592461 8.130443 24 C 6.354304 8.509321 4.251788 3.512689 7.318763 25 C 5.518122 7.705860 2.870715 4.835512 6.619446 26 C 4.054979 4.392934 4.434675 11.366157 4.686265 27 C 4.436871 4.494140 5.194005 11.538958 4.815098 28 C 5.530633 5.086084 6.543595 12.854694 5.677267 29 C 6.223350 5.561144 7.216237 13.942413 6.358487 30 C 5.958082 5.475215 6.695392 13.809971 6.260957 31 C 4.942624 4.912743 5.369343 12.587760 5.475552 32 H 2.100226 2.150186 6.322135 9.609773 1.081661 33 H 3.233278 2.147509 6.161341 12.277530 3.145338 34 H 3.209977 4.980021 1.939929 8.177895 4.338848 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857942 8.908111 3.349940 7.715720 8.158521 37 H 6.858391 9.077588 4.072208 5.636128 8.055248 38 H 8.055176 10.287820 5.836282 3.489896 9.081657 39 H 6.625085 8.659690 4.892242 3.495313 7.467214 40 H 5.117411 7.194200 2.523083 5.650477 6.195335 41 H 4.219165 4.538857 4.937982 10.732934 4.603419 42 H 7.173531 6.291075 8.289605 14.944962 7.188417 43 H 6.753634 6.154170 7.454869 14.720719 7.032642 44 H 3.256412 3.964565 4.097184 10.995536 4.117108 45 H 2.506692 4.183898 2.765159 9.239675 3.738895 46 H 5.634495 6.952890 2.992045 9.638413 6.658674 47 H 6.632910 7.925450 3.468255 10.536368 7.740586 48 H 6.093629 6.953549 4.180959 11.328239 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208045 4.788176 4.820241 3.915466 4.674643 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364874 8.981364 8.941574 8.924030 9.262663 20 C 7.375879 5.370806 5.290338 4.935094 5.478706 21 C 8.362446 6.411666 6.534249 6.147628 6.770245 22 C 9.241424 7.494033 7.602549 7.346149 7.885108 23 C 9.245767 7.690050 7.640434 7.546368 7.933458 24 C 8.361181 6.846815 6.609641 6.600962 6.870131 25 C 7.385037 5.646674 5.353201 5.238648 5.560267 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667087 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085877 4.353233 5.125937 5.099414 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632717 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649795 1.923948 2.490864 3.089808 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127569 5.746468 5.879525 4.951718 5.673792 37 H 8.603114 6.560163 6.823097 6.313134 7.049171 38 H 10.077548 8.354328 8.563910 8.277697 8.864932 39 H 8.611913 7.306348 6.952724 7.077461 7.211549 40 H 6.837034 5.160013 4.636964 4.613526 4.786585 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437070 6.177025 6.063775 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741479 7.896106 7.011023 8.851197 7.099615 33 H 5.736687 7.635837 7.223042 11.285566 8.081096 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392240 5.150886 5.019919 9.901032 6.141739 45 H 2.548461 3.918939 3.537073 8.146975 4.487902 46 H 2.767501 4.802516 4.192118 8.574515 5.087112 47 H 2.691467 4.483716 4.393809 9.427051 5.577738 48 H 3.436176 5.707923 5.404756 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047084 7.940001 6.727511 27 C 8.712146 9.622832 9.383106 8.163022 7.075891 28 C 10.095523 11.006739 10.743114 9.501269 8.438006 29 C 10.854728 11.865663 11.728578 10.541324 9.396701 30 C 10.334793 11.445409 11.470926 10.378078 9.144936 31 C 8.979943 10.114066 10.200405 9.159589 7.895196 32 H 7.863267 8.312573 8.054180 7.301140 6.793869 33 H 9.097791 10.059909 10.117582 9.212760 8.157661 34 H 5.122230 6.015254 5.862931 4.746652 3.557331 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252955 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265558 9.061621 8.690715 7.419077 6.433229 42 H 11.932221 12.932249 12.766460 11.558677 10.435731 43 H 11.063350 12.226196 12.334887 11.287933 10.022121 44 H 7.104900 8.264781 8.581047 7.804164 6.566977 45 H 5.426132 6.531032 6.836356 6.118687 4.925845 46 H 6.444848 7.430744 7.308451 6.149018 4.919345 47 H 6.777246 7.931297 8.083839 7.115969 5.805073 48 H 7.833631 8.935935 8.936107 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495045 7.264913 7.268799 33 H 3.144004 3.636079 4.050616 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031165 9.213569 37 H 8.343081 9.152519 10.522665 11.167960 10.523649 38 H 10.065106 10.645771 12.031840 12.861318 12.395012 39 H 8.165885 8.204646 9.489151 10.621790 10.600087 40 H 5.909478 6.141801 7.481229 8.488871 8.328957 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655210 4.737292 5.442468 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969709 4.928097 0.000000 35 H 2.830111 7.123372 4.804312 3.491885 0.000000 36 H 7.853695 8.695365 8.562199 5.242910 5.204745 37 H 9.145783 8.313502 9.276259 5.649028 6.816193 38 H 11.047804 9.062153 10.901316 7.037897 8.943669 39 H 9.458345 7.363701 9.485207 5.033751 8.086505 40 H 7.138377 6.441022 7.567650 2.774492 5.629789 41 H 3.369232 5.303934 4.179185 3.168276 4.521699 42 H 3.390745 8.052878 4.836593 6.932970 6.062349 43 H 2.135914 8.060525 4.146366 6.558652 4.573264 44 H 2.800123 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586087 3.797627 2.551770 3.016623 46 H 4.248955 7.402228 6.237031 2.666748 3.062500 47 H 4.430938 8.585880 6.843247 3.901285 2.516595 48 H 3.068137 7.892711 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315593 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759577 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816832 10.106200 7.359030 5.454689 42 H 11.094025 12.251206 13.933171 11.597922 9.507672 43 H 9.722771 11.168830 13.144497 11.562317 9.247869 44 H 6.042568 7.113356 9.072072 8.320291 6.123833 45 H 4.824902 5.522094 7.348617 6.693087 4.614361 46 H 5.813772 6.882160 8.457145 6.374366 4.037612 47 H 5.374003 6.966382 8.862346 7.533012 5.145524 48 H 6.704005 8.113989 9.926097 8.087151 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920124 4.819583 48 H 3.556893 5.136204 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714782409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000004 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2606 446. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000135 -0.000000787 -0.000000619 2 9 0.000000059 -0.000000009 -0.000000052 3 9 0.000000790 0.000001217 0.000000470 4 8 0.000000230 0.000000322 0.000000017 5 7 -0.000000452 0.000000225 0.000000581 6 7 -0.000000523 0.000000248 0.000000652 7 7 -0.000000558 0.000000607 0.000001027 8 7 0.000000001 -0.000000297 -0.000000310 9 7 -0.000000356 -0.000000384 -0.000000109 10 6 -0.000000615 0.000000419 0.000000990 11 6 -0.000000451 0.000000313 0.000000763 12 6 -0.000000264 -0.000000020 0.000000208 13 6 0.000000083 0.000000151 0.000000025 14 6 0.000000228 -0.000000161 -0.000000350 15 6 0.000000588 0.000000013 -0.000000492 16 6 0.000000082 -0.000000388 -0.000000371 17 6 -0.000000182 -0.000000859 -0.000000649 18 6 -0.000000104 -0.000000585 -0.000000399 19 6 -0.000000150 -0.000000525 -0.000000012 20 6 -0.000000184 -0.000000526 -0.000000398 21 6 -0.000000396 -0.000000808 -0.000000463 22 6 -0.000000555 -0.000000717 -0.000000316 23 6 -0.000000298 -0.000000438 -0.000000252 24 6 -0.000000016 -0.000000192 -0.000000261 25 6 -0.000000068 -0.000000186 -0.000000231 26 6 0.000000272 0.000000363 0.000000125 27 6 0.000000446 0.000000694 0.000000283 28 6 0.000000590 0.000000928 0.000000340 29 6 0.000000585 0.000000824 0.000000301 30 6 0.000000357 0.000000527 0.000000199 31 6 0.000000210 0.000000318 0.000000078 32 1 -0.000000706 0.000000547 0.000001131 33 1 -0.000000400 0.000000408 0.000000719 34 1 0.000000088 0.000000088 0.000000112 35 1 0.000000146 -0.000000232 -0.000000358 36 1 -0.000000351 -0.000001080 -0.000000756 37 1 -0.000000538 -0.000001053 -0.000000488 38 1 -0.000000606 -0.000000983 -0.000000361 39 1 0.000000140 0.000000026 -0.000000064 40 1 0.000000201 -0.000000041 -0.000000183 41 1 0.000000484 0.000000759 0.000000305 42 1 0.000000685 0.000001021 0.000000371 43 1 0.000000342 0.000000448 0.000000126 44 1 -0.000000359 -0.000000127 0.000000192 45 1 -0.000000394 -0.000000210 0.000000139 46 1 0.000000674 0.000000147 -0.000000451 47 1 0.000000669 -0.000000182 -0.000000754 48 1 0.000000714 0.000000178 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000031 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 76 DE= 2.32D-11 DEPred=-1.43D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00210 0.00243 0.00301 0.00356 0.00680 Eigenvalues --- 0.00817 0.00965 0.01395 0.01567 0.01634 Eigenvalues --- 0.01795 0.01875 0.02026 0.02060 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02196 0.02203 0.02208 0.02227 0.02234 Eigenvalues --- 0.02249 0.02253 0.02265 0.02269 0.02387 Eigenvalues --- 0.02436 0.02479 0.02947 0.03145 0.04449 Eigenvalues --- 0.04699 0.04854 0.05178 0.05396 0.05557 Eigenvalues --- 0.05607 0.05975 0.06510 0.06748 0.07308 Eigenvalues --- 0.07338 0.08312 0.08854 0.09671 0.12591 Eigenvalues --- 0.14975 0.15350 0.15825 0.15925 0.15960 Eigenvalues --- 0.15989 0.15998 0.16004 0.16007 0.16013 Eigenvalues --- 0.16014 0.16108 0.16143 0.16836 0.18787 Eigenvalues --- 0.19112 0.19738 0.21039 0.21876 0.22024 Eigenvalues --- 0.22263 0.22773 0.22995 0.23443 0.23704 Eigenvalues --- 0.24013 0.24409 0.24807 0.24877 0.24929 Eigenvalues --- 0.25071 0.25123 0.25288 0.25850 0.26638 Eigenvalues --- 0.27832 0.29197 0.30048 0.30381 0.31430 Eigenvalues --- 0.32848 0.33348 0.33885 0.34457 0.34528 Eigenvalues --- 0.34614 0.34700 0.34813 0.35106 0.35333 Eigenvalues --- 0.35416 0.35472 0.35483 0.35491 0.35513 Eigenvalues --- 0.35701 0.35975 0.35996 0.36266 0.36448 Eigenvalues --- 0.38577 0.39811 0.41246 0.42135 0.42346 Eigenvalues --- 0.43200 0.44413 0.45394 0.45751 0.46518 Eigenvalues --- 0.46799 0.46923 0.47311 0.47666 0.47800 Eigenvalues --- 0.48079 0.48232 0.49653 0.50736 0.52210 Eigenvalues --- 0.52516 0.53515 0.54534 0.56011 0.59212 Eigenvalues --- 0.62971 0.66924 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.25597986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09792385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.727033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976554 6.690076 2 9 0 -2.017275 10.804812 2.789891 3 9 0 2.371003 9.380262 -0.060165 4 8 0 1.086109 8.435268 4.457240 5 7 0 1.114049 11.201009 5.099610 6 7 0 2.097954 10.929541 5.983440 7 7 0 2.721448 12.601889 4.591102 8 7 0 -0.484289 7.381164 6.490653 9 7 0 3.759697 4.203466 11.983768 10 6 0 3.035333 11.794265 5.636916 11 6 0 1.504565 12.195381 4.278938 12 6 0 -0.112839 10.439034 5.104449 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348776 8.336837 4.372336 15 6 0 -1.355697 7.109378 3.451680 16 6 0 -1.468510 7.891456 5.803971 17 6 0 -2.181136 7.280764 8.049666 18 6 0 -0.860610 7.035203 7.770818 19 6 0 2.978836 4.687724 11.271183 20 6 0 0.126609 6.441839 8.683645 21 6 0 -0.106648 6.377010 10.065281 22 6 0 0.822402 5.801211 10.916233 23 6 0 2.016674 5.281581 10.396192 24 6 0 2.265184 5.349634 9.018685 25 6 0 1.326819 5.924801 8.175842 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176781 9.302214 1.959860 28 6 0 1.284505 9.731892 0.645650 29 6 0 0.311466 10.509836 0.036797 30 6 0 -0.808050 10.865459 0.782489 31 6 0 -0.913195 10.435054 2.095242 32 1 0 3.978308 11.847456 6.164135 33 1 0 0.877842 12.587117 3.489878 34 1 0 0.930477 8.013149 5.323458 35 1 0 -2.212018 8.965316 4.135455 36 1 0 -2.731229 7.072854 8.956075 37 1 0 -1.014829 6.796818 10.485655 38 1 0 0.635252 5.758206 11.983821 39 1 0 3.189876 4.949333 8.616838 40 1 0 1.514967 5.971782 7.109126 41 1 0 1.957074 8.698082 2.405421 42 1 0 0.430822 10.827302 -0.992946 43 1 0 -1.601442 11.471655 0.359182 44 1 0 -0.937894 11.093221 4.816803 45 1 0 -0.267775 10.114801 6.135102 46 1 0 -0.468149 6.498722 3.631729 47 1 0 -2.243993 6.499177 3.635062 48 1 0 -1.360451 7.415304 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646212 4.245678 4.790711 0.000000 5 N 5.435533 3.911132 5.614119 2.839497 0.000000 6 N 5.901504 5.210511 6.244997 3.094271 1.350156 7 N 7.622781 5.378600 5.668860 4.478055 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368169 9 N 9.351333 12.707421 13.182716 9.039073 10.166450 10 C 7.187362 5.883316 6.222980 4.058814 2.081342 11 C 6.600518 4.068698 5.244371 3.787525 1.347138 12 C 4.086397 3.019577 5.827839 2.423104 1.444259 13 C 4.035705 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717666 3.812071 5.601631 2.954920 5.055370 16 C 1.739096 4.227702 7.165647 2.938621 4.256627 17 C 1.715562 6.333325 9.534109 4.991322 5.910110 18 C 2.544037 6.352752 8.790160 4.090195 5.328093 19 C 8.191613 11.589314 12.279610 8.003519 9.164531 20 C 3.984007 7.639902 9.493463 4.770419 6.039043 21 C 4.701754 8.728529 10.848176 6.091733 7.029862 22 C 6.076024 9.956767 11.648566 6.980429 7.942039 23 C 6.766864 10.229108 11.236554 6.788435 7.994257 24 C 6.296976 9.321818 9.933915 5.631886 7.136025 25 C 4.981519 8.000371 8.992349 4.493149 6.111207 26 C 5.262798 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645132 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835978 3.617952 2.350964 4.944110 5.172420 30 C 6.920047 2.344263 3.608636 4.795567 4.737572 31 C 5.599679 1.355821 4.067471 3.684480 3.704406 32 H 7.964637 6.958422 6.885665 4.787623 3.123314 33 H 6.800504 3.471065 5.011612 4.268139 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287403 6.227318 3.355911 4.121970 36 H 2.450493 7.242863 10.613647 6.055391 6.833751 37 H 4.426246 8.734626 11.373318 6.590921 7.275885 38 H 6.774119 10.818155 12.696051 8.001209 8.788954 39 H 7.122382 9.764956 9.777222 5.820639 7.467490 40 H 4.923668 7.381782 7.984314 3.644884 5.616378 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987968 6.142124 43 H 7.358563 2.554592 4.508891 5.765124 5.469807 44 H 4.161951 2.314435 6.137413 3.360147 2.074142 45 H 3.484492 3.837616 6.773776 2.732957 2.039983 46 H 4.214179 4.653052 5.476691 2.616753 5.173927 47 H 3.468719 4.393656 6.576743 3.938782 5.960585 48 H 4.611237 3.474210 4.883680 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414126 0.000000 9 N 9.165446 11.236680 7.634363 0.000000 10 C 1.321554 1.358127 5.708946 9.921062 0.000000 11 C 2.204493 1.320416 5.658967 11.327874 2.085245 12 C 2.429162 3.602034 3.377885 10.060014 3.468596 13 C 3.304732 4.413362 2.976943 10.026383 4.294695 14 C 4.604098 5.899597 2.479499 10.055603 5.724804 15 C 5.738568 6.934628 3.173102 10.363788 6.782667 16 C 4.688479 6.419889 1.304078 8.895241 5.961915 17 C 5.991116 8.019437 2.306489 7.761470 7.307845 18 C 5.207080 7.343686 1.378451 6.864031 6.510037 19 C 8.227786 10.359717 6.488553 1.162767 9.069238 20 C 5.596139 7.837622 2.462669 5.394484 6.811145 21 C 6.499787 8.758646 3.732144 4.832547 7.670014 22 C 7.229055 9.479603 4.877443 3.510003 8.287638 23 C 7.167875 9.369241 5.090806 2.592462 8.130401 24 C 6.354214 8.509223 4.251784 3.512690 7.318658 25 C 5.518033 7.705767 2.870709 4.835513 6.619348 26 C 4.054988 4.392936 4.434674 11.366151 4.686273 27 C 4.436885 4.494139 5.194003 11.538952 4.815109 28 C 5.530648 5.086086 6.543594 12.854688 5.677281 29 C 6.223364 5.561150 7.216237 13.942407 6.358501 30 C 5.958092 5.475224 6.695392 13.809964 6.260969 31 C 4.942633 4.912750 5.369342 12.587754 5.475562 32 H 2.100226 2.150186 6.322116 9.609709 1.081661 33 H 3.233278 2.147509 6.161331 12.277494 3.145338 34 H 3.209972 4.980006 1.939926 8.177890 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857959 8.908137 3.349940 7.715726 8.158540 37 H 6.858480 9.077685 4.072219 5.636126 8.055343 38 H 8.055232 10.287881 5.836288 3.489895 9.081718 39 H 6.624950 8.659537 4.892234 3.495315 7.467055 40 H 5.117266 7.194050 2.523072 5.650477 6.195177 41 H 4.219179 4.538851 4.937980 10.732928 4.603428 42 H 7.173545 6.291082 8.289605 14.944956 7.188433 43 H 6.753643 6.154181 7.454869 14.720712 7.032655 44 H 3.256410 3.964568 4.097182 10.995521 4.117108 45 H 2.506687 4.183898 2.765152 9.239659 3.738892 46 H 5.634499 6.952882 2.992058 9.638435 6.658673 47 H 6.632911 7.925447 3.468264 10.536388 7.740585 48 H 6.093636 6.953548 4.180968 11.328257 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969399 2.523561 1.504088 2.481460 17 C 7.208068 4.788197 4.820249 3.915466 4.674633 18 C 6.664436 4.388024 4.275555 3.671817 4.348053 19 C 10.364838 8.981350 8.941567 8.924032 9.262678 20 C 7.375869 5.370805 5.290337 4.935095 5.478712 21 C 8.362488 6.411703 6.534271 6.147636 6.770243 22 C 9.241452 7.494059 7.602566 7.346155 7.885110 23 C 9.245738 7.690039 7.640429 7.546369 7.933472 24 C 8.361100 6.846768 6.609614 6.600958 6.870154 25 C 7.384959 5.646625 5.353172 5.238643 5.560290 26 C 3.315798 2.517402 1.524938 2.537701 2.999463 27 C 3.722362 3.583841 2.533580 3.623593 3.667083 28 C 4.395223 4.725834 3.809248 4.771638 4.660693 29 C 4.718083 5.085877 4.353233 5.125937 5.099410 30 C 4.397959 4.398237 3.851349 4.424174 4.640328 31 C 3.703086 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221580 6.626675 7.632720 33 H 1.081136 2.864009 3.581317 4.878672 5.915723 34 H 4.348755 2.649792 1.923947 2.490864 3.089814 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127598 5.746491 5.879534 4.951717 5.673780 37 H 8.603206 6.560237 6.823140 6.313149 7.049161 38 H 10.077606 8.354374 8.563938 8.277706 8.864929 39 H 8.611786 7.306273 6.952679 7.077453 7.211580 40 H 6.836904 5.159925 4.636907 4.613516 4.786622 41 H 3.993235 3.821021 2.723372 3.863663 3.820091 42 H 5.551336 6.133885 5.437070 6.177025 6.063771 43 H 5.053271 5.079350 4.700524 5.098659 5.352886 44 H 2.733068 1.091520 2.188690 2.822061 4.231917 45 H 3.303839 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030342 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328227 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453808 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248516 5.761995 10.309393 6.772738 27 C 4.874935 7.242072 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883448 8.762108 29 C 6.579098 8.991443 8.559318 12.931484 9.557758 30 C 5.873345 8.218715 7.969339 12.748240 9.103310 31 C 4.531328 6.856558 6.616185 11.505546 7.773931 32 H 6.741475 7.896116 7.011015 8.851138 7.099592 33 H 5.736691 7.635863 7.223047 11.285534 8.081089 34 H 2.449662 4.201278 3.186525 7.115451 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607073 2.939326 37 H 4.829308 2.743814 2.729643 4.584178 2.162436 38 H 6.867832 5.072258 4.649486 2.673232 3.408407 39 H 6.186184 5.882604 4.633901 2.675542 3.408173 40 H 3.780173 4.032273 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058285 9.635942 13.949754 10.628322 43 H 6.517762 8.777423 8.669676 13.640836 9.878354 44 H 3.392249 5.150911 5.019929 9.901020 6.141741 45 H 2.548465 3.918963 3.537081 8.146961 4.487901 46 H 2.767501 4.802508 4.192123 8.574536 5.087123 47 H 2.691464 4.483699 4.393808 9.427070 5.577744 48 H 3.436175 5.707914 5.404759 10.243035 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043747 9.087576 9.047080 7.939976 6.727484 27 C 8.712166 9.622848 9.383102 8.162997 7.075864 28 C 10.095543 11.006755 10.743110 9.501244 8.437981 29 C 10.854748 11.865678 11.728574 10.541300 9.396677 30 C 10.334813 11.445424 11.470922 10.378054 9.144913 31 C 8.979964 10.114082 10.200401 9.159565 7.895171 32 H 7.863306 8.312596 8.054131 7.301023 6.793761 33 H 9.097833 10.059937 10.117557 9.212686 8.157591 34 H 5.122251 6.015270 5.862927 4.746625 3.557299 35 H 6.804024 8.074541 8.405270 7.547478 6.171939 36 H 2.933081 4.252950 5.274958 5.285599 4.288886 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265577 9.061636 8.690711 7.419049 6.433200 42 H 11.932240 12.932264 12.766457 11.558654 10.435708 43 H 11.063370 12.226212 12.334883 11.287910 10.022099 44 H 7.104938 8.264808 8.581038 7.804122 6.566935 45 H 5.426172 6.531060 6.836345 6.118639 4.925794 46 H 6.444849 7.430749 7.308470 6.149049 4.919376 47 H 6.777232 7.931291 8.083854 7.116004 5.805109 48 H 7.833632 8.935940 8.936121 7.822019 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657096 6.495065 7.264931 7.268814 33 H 3.143991 3.636056 4.050594 4.069354 3.624403 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302310 8.318029 9.605195 10.031170 9.213576 37 H 8.343122 9.152559 10.522703 11.167998 10.523689 38 H 10.065134 10.645799 12.031867 12.861345 12.395039 39 H 8.165842 8.204601 9.489107 10.621749 10.600046 40 H 5.909428 6.141749 7.481181 8.488827 8.328915 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323527 3.655202 4.737283 5.442460 5.225140 47 H 4.009434 4.729166 5.642458 5.963495 5.409577 48 H 2.667160 3.192812 3.930581 4.238957 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127970 4.160726 0.000000 34 H 4.436905 4.969700 4.928080 0.000000 35 H 2.830113 7.123371 4.804315 3.491883 0.000000 36 H 7.853704 8.695380 8.562231 5.242914 5.204745 37 H 9.145824 8.313597 9.276349 5.649066 6.816207 38 H 11.047831 9.062214 10.901373 7.037923 8.943677 39 H 9.458305 7.363523 9.485091 5.033706 8.086493 40 H 7.138332 6.440854 7.567532 2.774421 5.629776 41 H 3.369231 5.303949 4.179160 3.168276 4.521698 42 H 3.390745 8.052899 4.836578 6.932970 6.062351 43 H 2.135915 8.060541 4.146367 6.558652 4.573267 44 H 2.800122 5.152981 2.699880 3.637906 2.572082 45 H 4.103608 4.586083 3.797631 2.551767 3.016618 46 H 4.248948 7.402230 6.237015 2.666756 3.062500 47 H 4.430936 8.585880 6.843241 3.901289 2.516597 48 H 3.068132 7.892718 5.739307 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315564 0.000000 38 H 4.714737 2.458859 0.000000 39 H 6.299517 4.958348 4.303132 0.000000 40 H 4.759597 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816869 10.106227 7.358982 5.454632 42 H 11.094029 12.251244 13.933198 11.597881 9.507629 43 H 9.722779 11.168870 13.144524 11.562279 9.247829 44 H 6.042597 7.113430 9.072118 8.320223 6.123758 45 H 4.824928 5.522174 7.348666 6.693013 4.614271 46 H 5.813761 6.882152 8.457144 6.374407 4.037661 47 H 5.373982 6.966351 8.862328 7.533063 5.145585 48 H 6.703993 8.113984 9.926097 8.087179 5.701104 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496101 6.397841 6.060031 4.768069 4.402619 47 H 4.898588 6.877919 5.989140 4.920127 4.819582 48 H 3.556894 5.136200 4.548392 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717013181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000025 -0.000014 0.000020 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2778 382. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000000765 -0.000000608 2 9 0.000000082 -0.000000044 -0.000000068 3 9 0.000000899 0.000001190 0.000000396 4 8 0.000000417 0.000000198 -0.000000062 5 7 -0.000000622 0.000000354 0.000000333 6 7 -0.000000348 0.000000263 0.000000781 7 7 -0.000000491 0.000000581 0.000001053 8 7 -0.000000185 -0.000000182 -0.000000512 9 7 -0.000000394 -0.000000370 -0.000000148 10 6 -0.000000599 0.000000423 0.000000930 11 6 -0.000000569 0.000000208 0.000000964 12 6 -0.000000179 -0.000000392 0.000000082 13 6 -0.000000133 0.000000659 0.000000063 14 6 0.000000183 -0.000000201 -0.000000365 15 6 0.000000630 -0.000000039 -0.000000469 16 6 0.000000401 -0.000000435 -0.000000393 17 6 -0.000000276 -0.000000742 -0.000000746 18 6 -0.000000128 -0.000000679 -0.000000274 19 6 -0.000000228 -0.000000471 -0.000000102 20 6 -0.000000166 -0.000000548 -0.000000186 21 6 -0.000000404 -0.000000757 -0.000000564 22 6 -0.000000192 -0.000000845 -0.000000406 23 6 -0.000000432 -0.000000391 -0.000000122 24 6 -0.000000103 -0.000000212 -0.000000155 25 6 0.000000060 -0.000000309 -0.000000221 26 6 0.000000330 0.000000268 0.000000164 27 6 0.000000480 0.000000685 0.000000266 28 6 0.000000392 0.000000991 0.000000511 29 6 0.000000630 0.000000810 0.000000231 30 6 0.000000390 0.000000502 0.000000169 31 6 0.000000150 0.000000422 0.000000137 32 1 -0.000000713 0.000000557 0.000001130 33 1 -0.000000417 0.000000448 0.000000704 34 1 0.000000072 0.000000054 0.000000228 35 1 0.000000110 -0.000000247 -0.000000362 36 1 -0.000000245 -0.000001133 -0.000000720 37 1 -0.000000536 -0.000000977 -0.000000506 38 1 -0.000000582 -0.000000949 -0.000000391 39 1 0.000000094 -0.000000002 -0.000000036 40 1 0.000000132 -0.000000042 -0.000000221 41 1 0.000000511 0.000000775 0.000000292 42 1 0.000000684 0.000001009 0.000000391 43 1 0.000000323 0.000000444 0.000000154 44 1 -0.000000339 -0.000000103 0.000000116 45 1 -0.000000435 -0.000000156 0.000000208 46 1 0.000000654 0.000000154 -0.000000475 47 1 0.000000646 -0.000000184 -0.000000753 48 1 0.000000727 0.000000179 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000493 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 0.000000062 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 77 DE= -1.32D-11 DEPred=-1.73D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00265 0.00308 0.00366 0.00661 Eigenvalues --- 0.00805 0.00965 0.01412 0.01537 0.01627 Eigenvalues --- 0.01795 0.01875 0.02024 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02186 Eigenvalues --- 0.02195 0.02203 0.02209 0.02227 0.02233 Eigenvalues --- 0.02249 0.02253 0.02267 0.02271 0.02386 Eigenvalues --- 0.02439 0.02479 0.02948 0.03143 0.04437 Eigenvalues --- 0.04691 0.04876 0.05170 0.05385 0.05559 Eigenvalues --- 0.05601 0.05968 0.06506 0.06721 0.07258 Eigenvalues --- 0.07300 0.08313 0.08866 0.09661 0.12566 Eigenvalues --- 0.15005 0.15322 0.15821 0.15926 0.15951 Eigenvalues --- 0.15986 0.15999 0.16003 0.16007 0.16012 Eigenvalues --- 0.16014 0.16107 0.16145 0.16840 0.18799 Eigenvalues --- 0.19132 0.19561 0.21076 0.21911 0.22016 Eigenvalues --- 0.22244 0.22841 0.23023 0.23440 0.23706 Eigenvalues --- 0.23997 0.24099 0.24759 0.24881 0.24912 Eigenvalues --- 0.25071 0.25111 0.25285 0.25843 0.26593 Eigenvalues --- 0.27817 0.29220 0.30001 0.30344 0.31345 Eigenvalues --- 0.32751 0.33323 0.33970 0.34455 0.34528 Eigenvalues --- 0.34611 0.34696 0.34818 0.35047 0.35334 Eigenvalues --- 0.35416 0.35469 0.35484 0.35491 0.35510 Eigenvalues --- 0.35698 0.35982 0.35996 0.36281 0.36471 Eigenvalues --- 0.38588 0.39788 0.41248 0.42174 0.42353 Eigenvalues --- 0.43137 0.44367 0.45397 0.45457 0.46511 Eigenvalues --- 0.46711 0.46918 0.47324 0.47661 0.47748 Eigenvalues --- 0.48070 0.48222 0.49555 0.50666 0.51537 Eigenvalues --- 0.52499 0.53537 0.54494 0.56015 0.59176 Eigenvalues --- 0.62962 0.66846 1.26121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.33107107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38802640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 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D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.793122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976570 6.690078 2 9 0 -2.017279 10.804797 2.789886 3 9 0 2.371022 9.380285 -0.060155 4 8 0 1.086118 8.435277 4.457245 5 7 0 1.114029 11.201022 5.099612 6 7 0 2.097943 10.929558 5.983435 7 7 0 2.721407 12.601928 4.591110 8 7 0 -0.484285 7.381152 6.490647 9 7 0 3.759679 4.203426 11.983763 10 6 0 3.035309 11.794298 5.636914 11 6 0 1.504528 12.195408 4.278949 12 6 0 -0.112850 10.439033 5.104450 13 6 0 -0.055268 9.197291 4.171210 14 6 0 -1.348766 8.336826 4.372330 15 6 0 -1.355671 7.109364 3.451679 16 6 0 -1.468503 7.891449 5.803967 17 6 0 -2.181125 7.280783 8.049670 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978823 4.687692 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106610 6.377079 10.065288 22 6 0 0.822434 5.801271 10.916240 23 6 0 2.016666 5.281559 10.396189 24 6 0 2.265143 5.349540 9.018672 25 6 0 1.326783 5.924717 8.175830 26 6 0 0.059179 9.650890 2.719801 27 6 0 1.176792 9.302226 1.959866 28 6 0 1.284517 9.731906 0.645656 29 6 0 0.311474 10.509840 0.036799 30 6 0 -0.808048 10.865453 0.782487 31 6 0 -0.913193 10.435047 2.095241 32 1 0 3.978286 11.847496 6.164128 33 1 0 0.877795 12.587145 3.489897 34 1 0 0.930485 8.013152 5.323460 35 1 0 -2.212013 8.965296 4.135443 36 1 0 -2.731214 7.072881 8.956083 37 1 0 -1.014758 6.796955 10.485667 38 1 0 0.635313 5.758324 11.983835 39 1 0 3.189804 4.949175 8.616819 40 1 0 1.514903 5.971643 7.109106 41 1 0 1.957089 8.698102 2.405429 42 1 0 0.430831 10.827307 -0.992943 43 1 0 -1.601444 11.471642 0.359178 44 1 0 -0.937911 11.093210 4.816802 45 1 0 -0.267784 10.114797 6.135103 46 1 0 -0.468119 6.498715 3.631737 47 1 0 -2.243964 6.499157 3.635055 48 1 0 -1.360418 7.415287 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716793 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435507 3.911128 5.614117 2.839501 0.000000 6 N 5.901486 5.210506 6.244982 3.094267 1.350156 7 N 7.622754 5.378590 5.668864 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368180 9 N 9.351331 12.707428 13.182724 9.039080 10.166482 10 C 7.187341 5.883309 6.222968 4.058816 2.081342 11 C 6.600488 4.068689 5.244384 3.787538 1.347138 12 C 4.086371 3.019576 5.827839 2.423104 1.444259 13 C 4.035695 2.888186 4.881068 1.401871 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717683 3.812075 5.601633 2.954918 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256626 17 C 1.715563 6.333313 9.534108 4.991318 5.910090 18 C 2.544037 6.352747 8.790160 4.090193 5.328090 19 C 8.191611 11.589320 12.279617 8.003526 9.164561 20 C 3.984007 7.639901 9.493465 4.770420 6.039051 21 C 4.701756 8.728506 10.848157 6.091710 7.029817 22 C 6.076025 9.956750 11.648550 6.980411 7.942008 23 C 6.766862 10.229111 11.236559 6.788440 7.994281 24 C 6.296972 9.321842 9.933943 5.631917 7.136102 25 C 4.981515 8.000395 8.992376 4.493184 6.111283 26 C 5.262791 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669792 28 C 7.592982 4.080524 1.342497 4.030982 4.693090 29 C 7.835972 3.617952 2.350964 4.944110 5.172417 30 C 6.920038 2.344263 3.608636 4.795567 4.737568 31 C 5.599668 1.355821 4.067471 3.684480 3.704402 32 H 7.964619 6.958414 6.885646 4.787622 3.123314 33 H 6.800470 3.471057 5.011641 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227316 3.355911 4.121971 36 H 2.450495 7.242851 10.613646 6.055386 6.833727 37 H 4.426249 8.734580 11.373279 6.590876 7.275791 38 H 6.774122 10.818126 12.696023 8.001179 8.788895 39 H 7.122377 9.764997 9.777270 5.820692 7.467609 40 H 4.923660 7.381826 7.984365 3.644958 5.616509 41 H 6.563623 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505945 2.593898 5.987968 6.142121 43 H 7.358552 2.554592 4.508891 5.765124 5.469802 44 H 4.161917 2.314435 6.137415 3.360147 2.074141 45 H 3.484464 3.837618 6.773775 2.732956 2.039984 46 H 4.214194 4.653058 5.476699 2.616751 5.173929 47 H 3.468747 4.393658 6.576745 3.938781 5.960585 48 H 4.611253 3.474217 4.883679 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414142 0.000000 9 N 9.165488 11.236734 7.634363 0.000000 10 C 1.321554 1.358127 5.708963 9.921116 0.000000 11 C 2.204493 1.320416 5.658980 11.327915 2.085245 12 C 2.429163 3.602034 3.377891 10.060031 3.468597 13 C 3.304728 4.413366 2.976946 10.026390 4.294694 14 C 4.604098 5.899600 2.479498 10.055601 5.724805 15 C 5.738564 6.934632 3.173092 10.363771 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991103 8.019417 2.306490 7.761467 7.307831 18 C 5.207083 7.343687 1.378451 6.864029 6.510041 19 C 8.227824 10.359765 6.488553 1.162767 9.069288 20 C 5.596153 7.837636 2.462670 5.394483 6.811163 21 C 6.499742 8.758599 3.732138 4.832547 7.669968 22 C 7.229026 9.479573 4.877438 3.510004 8.287609 23 C 7.167908 9.369280 5.090805 2.592462 8.130443 24 C 6.354308 8.509326 4.251788 3.512689 7.318767 25 C 5.518126 7.705864 2.870716 4.835513 6.619451 26 C 4.054979 4.392935 4.434675 11.366158 4.686266 27 C 4.436872 4.494142 5.194005 11.538959 4.815100 28 C 5.530634 5.086088 6.543594 12.854695 5.677269 29 C 6.223352 5.561147 7.216237 13.942415 6.358489 30 C 5.958082 5.475217 6.695392 13.809972 6.260958 31 C 4.942624 4.912744 5.369343 12.587761 5.475553 32 H 2.100226 2.150186 6.322134 9.609774 1.081661 33 H 3.233278 2.147509 6.161341 12.277531 3.145338 34 H 3.209976 4.980021 1.939929 8.177896 4.338848 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857941 8.908111 3.349940 7.715719 8.158520 37 H 6.858383 9.077580 4.072207 5.636128 8.055239 38 H 8.055170 10.287813 5.836282 3.489896 9.081650 39 H 6.625093 8.659698 4.892243 3.495313 7.467222 40 H 5.117420 7.194209 2.523085 5.650477 6.195344 41 H 4.219166 4.538859 4.937982 10.732936 4.603420 42 H 7.173532 6.291078 8.289605 14.944964 7.188420 43 H 6.753634 6.154172 7.454869 14.720720 7.032643 44 H 3.256412 3.964565 4.097184 10.995536 4.117108 45 H 2.506691 4.183898 2.765159 9.239675 3.738895 46 H 5.634494 6.952890 2.992044 9.638412 6.658674 47 H 6.632910 7.925450 3.468255 10.536368 7.740586 48 H 6.093628 6.953550 4.180959 11.328239 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969394 2.523559 1.504088 2.481461 17 C 7.208045 4.788176 4.820241 3.915466 4.674643 18 C 6.664434 4.388017 4.275552 3.671816 4.348051 19 C 10.364875 8.981365 8.941574 8.924030 9.262662 20 C 7.375879 5.370806 5.290338 4.935094 5.478705 21 C 8.362442 6.411663 6.534247 6.147628 6.770245 22 C 9.241421 7.494030 7.602548 7.346149 7.885108 23 C 9.245768 7.690051 7.640434 7.546368 7.933458 24 C 8.361186 6.846818 6.609643 6.600962 6.870130 25 C 7.385042 5.646677 5.353204 5.238649 5.560266 26 C 3.315803 2.517402 1.524938 2.537701 2.999466 27 C 3.722373 3.583841 2.533580 3.623593 3.667086 28 C 4.395233 4.725834 3.809248 4.771638 4.660695 29 C 4.718088 5.085877 4.353233 5.125936 5.099413 30 C 4.397958 4.398238 3.851348 4.424173 4.640332 31 C 3.703084 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632717 33 H 1.081136 2.864008 3.581327 4.878676 5.915734 34 H 4.348770 2.649795 1.923948 2.490864 3.089807 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127569 5.746468 5.879525 4.951718 5.673793 37 H 8.603107 6.560158 6.823093 6.313133 7.049171 38 H 10.077542 8.354324 8.563908 8.277696 8.864932 39 H 8.611920 7.306353 6.952727 7.077462 7.211548 40 H 6.837042 5.160019 4.636968 4.613527 4.786584 41 H 3.993250 3.821021 2.723372 3.863664 3.820092 42 H 5.551340 6.133885 5.437070 6.177024 6.063774 43 H 5.053267 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063211 4.221516 2.782767 2.168564 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880301 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309399 6.772739 27 C 4.874935 7.242069 6.561822 10.547122 7.381998 28 C 6.129810 8.534524 7.914648 11.883455 8.762109 29 C 6.579097 8.991439 8.559316 12.931491 9.557759 30 C 5.873343 8.218708 7.969336 12.748246 9.103310 31 C 4.531325 6.856549 6.616182 11.505552 7.773930 32 H 6.741478 7.896105 7.011022 8.851197 7.099614 33 H 5.736688 7.635837 7.223042 11.285567 8.081096 34 H 2.449662 4.201274 3.186523 7.115457 3.795534 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829298 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784112 6.917901 42 H 7.643606 10.058281 9.635940 13.949761 10.628323 43 H 6.517758 8.777414 8.669672 13.640842 9.878353 44 H 3.392241 5.150885 5.019919 9.901033 6.141739 45 H 2.548461 3.918939 3.537073 8.146975 4.487901 46 H 2.767501 4.802516 4.192118 8.574514 5.087111 47 H 2.691467 4.483717 4.393809 9.427051 5.577738 48 H 3.436176 5.707923 5.404756 10.243018 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043724 9.087559 9.047084 7.940004 6.727513 27 C 8.712145 9.622832 9.383107 8.163025 7.075894 28 C 10.095522 11.006739 10.743115 9.501271 8.438009 29 C 10.854727 11.865662 11.728579 10.541326 9.396703 30 C 10.334791 11.445407 11.470926 10.378080 9.144938 31 C 8.979941 10.114065 10.200405 9.159591 7.895197 32 H 7.863262 8.312568 8.054180 7.301145 6.793874 33 H 9.097788 10.059906 10.117583 9.212764 8.157665 34 H 5.122229 6.015253 5.862932 4.746655 3.557334 35 H 6.804017 8.074536 8.405271 7.547486 6.171947 36 H 2.933091 4.252954 5.274951 5.285584 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265557 9.061620 8.690716 7.419080 6.433232 42 H 11.932219 12.932248 12.766461 11.558680 10.435733 43 H 11.063348 12.226195 12.334887 11.287934 10.022122 44 H 7.104897 8.264779 8.581047 7.804167 6.566980 45 H 5.426128 6.531030 6.836356 6.118690 4.925849 46 H 6.444848 7.430743 7.308450 6.149016 4.919343 47 H 6.777247 7.931298 8.083839 7.115967 5.805071 48 H 7.833631 8.935935 8.936107 7.821996 6.540057 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657083 6.495048 7.264915 7.268800 33 H 3.144006 3.636081 4.050619 4.069373 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762678 4.041121 4.999203 5.054947 4.101710 36 H 7.302304 8.318026 9.605192 10.031165 9.213569 37 H 8.343078 9.152517 10.522662 11.167956 10.523645 38 H 10.065104 10.645769 12.031838 12.861316 12.395010 39 H 8.165889 8.204650 9.489155 10.621794 10.600090 40 H 5.909483 6.141806 7.481233 8.488875 8.328961 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729168 5.642459 5.963496 5.409579 48 H 2.667162 3.192811 3.930581 4.238960 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969709 4.928097 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853695 8.695364 8.562199 5.242910 5.204746 37 H 9.145780 8.313492 9.276252 5.649025 6.816191 38 H 11.047802 9.062145 10.901311 7.037896 8.943668 39 H 9.458349 7.363710 9.485214 5.033754 8.086506 40 H 7.138381 6.441031 7.567658 2.774497 5.629790 41 H 3.369232 5.303936 4.179187 3.168276 4.521698 42 H 3.390745 8.052881 4.836596 6.932970 6.062347 43 H 2.135914 8.060527 4.146368 6.558652 4.573264 44 H 2.800123 5.152982 2.699872 3.637907 2.572082 45 H 4.103609 4.586087 3.797627 2.551770 3.016624 46 H 4.248955 7.402228 6.237033 2.666747 3.062500 47 H 4.430938 8.585880 6.843248 3.901284 2.516595 48 H 3.068138 7.892710 5.739320 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315595 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958041 2.474657 0.000000 41 H 8.217822 8.816829 10.106199 7.359035 5.454693 42 H 11.094025 12.251202 13.933169 11.597926 9.507676 43 H 9.722770 11.168826 13.144495 11.562321 9.247872 44 H 6.042569 7.113350 9.072068 8.320296 6.123839 45 H 4.824901 5.522088 7.348613 6.693092 4.614367 46 H 5.813771 6.882160 8.457145 6.374364 4.037609 47 H 5.374004 6.966384 8.862348 7.533010 5.145521 48 H 6.704005 8.113989 9.926097 8.087150 5.701072 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974722 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496107 6.397850 6.060038 4.768068 4.402616 47 H 4.898590 6.877920 5.989141 4.920125 4.819583 48 H 3.556891 5.136202 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2713941503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000027 0.000015 -0.000021 Rot= 1.000000 -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3166 2707. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000000808 -0.000000572 2 9 0.000000047 -0.000000007 -0.000000056 3 9 0.000000796 0.000001217 0.000000465 4 8 0.000000334 0.000000334 -0.000000144 5 7 -0.000000492 0.000000242 0.000000637 6 7 -0.000000528 0.000000238 0.000000657 7 7 -0.000000478 0.000000550 0.000001170 8 7 -0.000000026 -0.000000258 -0.000000435 9 7 -0.000000362 -0.000000369 -0.000000115 10 6 -0.000000596 0.000000519 0.000000878 11 6 -0.000000476 0.000000246 0.000000718 12 6 -0.000000213 -0.000000006 0.000000187 13 6 -0.000000001 0.000000131 -0.000000009 14 6 0.000000218 -0.000000179 -0.000000384 15 6 0.000000557 0.000000028 -0.000000471 16 6 0.000000148 -0.000000394 -0.000000351 17 6 -0.000000267 -0.000000815 -0.000000711 18 6 -0.000000118 -0.000000610 -0.000000272 19 6 -0.000000228 -0.000000486 -0.000000084 20 6 -0.000000150 -0.000000531 -0.000000405 21 6 -0.000000433 -0.000000822 -0.000000456 22 6 -0.000000475 -0.000000763 -0.000000344 23 6 -0.000000237 -0.000000479 -0.000000202 24 6 0.000000000 -0.000000205 -0.000000145 25 6 -0.000000059 -0.000000149 -0.000000254 26 6 0.000000301 0.000000344 0.000000143 27 6 0.000000458 0.000000690 0.000000284 28 6 0.000000552 0.000000949 0.000000363 29 6 0.000000620 0.000000807 0.000000300 30 6 0.000000354 0.000000528 0.000000203 31 6 0.000000190 0.000000352 0.000000067 32 1 -0.000000733 0.000000537 0.000001128 33 1 -0.000000434 0.000000421 0.000000695 34 1 0.000000051 0.000000040 0.000000244 35 1 0.000000155 -0.000000221 -0.000000341 36 1 -0.000000341 -0.000001071 -0.000000770 37 1 -0.000000536 -0.000001060 -0.000000484 38 1 -0.000000609 -0.000000974 -0.000000371 39 1 0.000000114 0.000000033 -0.000000070 40 1 0.000000199 -0.000000050 -0.000000196 41 1 0.000000486 0.000000755 0.000000309 42 1 0.000000681 0.000001018 0.000000378 43 1 0.000000341 0.000000448 0.000000123 44 1 -0.000000379 -0.000000113 0.000000179 45 1 -0.000000401 -0.000000206 0.000000177 46 1 0.000000694 0.000000142 -0.000000451 47 1 0.000000678 -0.000000178 -0.000000761 48 1 0.000000715 0.000000184 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000039 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 78 DE= -2.77D-11 DEPred=-2.79D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00209 0.00241 0.00301 0.00357 0.00680 Eigenvalues --- 0.00817 0.00965 0.01395 0.01570 0.01633 Eigenvalues --- 0.01795 0.01876 0.02028 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02196 0.02204 0.02208 0.02227 0.02234 Eigenvalues --- 0.02249 0.02254 0.02266 0.02271 0.02387 Eigenvalues --- 0.02435 0.02479 0.02949 0.03146 0.04449 Eigenvalues --- 0.04706 0.04861 0.05177 0.05404 0.05557 Eigenvalues --- 0.05606 0.05982 0.06512 0.06750 0.07314 Eigenvalues --- 0.07350 0.08314 0.08855 0.09668 0.12591 Eigenvalues --- 0.14970 0.15353 0.15837 0.15926 0.15966 Eigenvalues --- 0.15989 0.15999 0.16004 0.16007 0.16013 Eigenvalues --- 0.16014 0.16108 0.16149 0.16845 0.18825 Eigenvalues --- 0.19104 0.19792 0.21065 0.21865 0.22004 Eigenvalues --- 0.22252 0.22765 0.22997 0.23459 0.23706 Eigenvalues --- 0.24007 0.24359 0.24796 0.24880 0.24932 Eigenvalues --- 0.25076 0.25121 0.25290 0.25847 0.26652 Eigenvalues --- 0.27826 0.29197 0.30062 0.30390 0.31385 Eigenvalues --- 0.32863 0.33316 0.33901 0.34453 0.34528 Eigenvalues --- 0.34612 0.34706 0.34815 0.35087 0.35334 Eigenvalues --- 0.35416 0.35470 0.35484 0.35492 0.35513 Eigenvalues --- 0.35698 0.35991 0.36006 0.36275 0.36481 Eigenvalues --- 0.38597 0.39793 0.41292 0.42191 0.42387 Eigenvalues --- 0.43192 0.44371 0.45395 0.45645 0.46520 Eigenvalues --- 0.46788 0.46923 0.47331 0.47701 0.47744 Eigenvalues --- 0.48074 0.48236 0.49597 0.50779 0.52147 Eigenvalues --- 0.52530 0.53504 0.54480 0.55999 0.59185 Eigenvalues --- 0.63069 0.67003 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.36380823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56096 0.43904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 -0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 -0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 -0.00000 0.00000 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 0.00000 -0.00000 2.64946 R35 2.61766 0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 -0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92877 -0.00000 -0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 0.00000 1.90183 A17 1.85508 0.00000 -0.00000 0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 -0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 -0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 0.00000 -0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 -0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 -0.00000 0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 -0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 -0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 -0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 -0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 0.00000 2.09718 A59 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 -0.00000 0.00000 2.08165 A65 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 -0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 -0.00000 -0.00000 0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 0.00000 2.07136 A73 2.07604 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-0.00071 D115 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 0.00000 -0.00000 0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 0.00000 3.14035 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 0.000021 0.000004 NO Predicted change in Energy=-1.592730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976563 6.690077 2 9 0 -2.017277 10.804803 2.789888 3 9 0 2.371016 9.380277 -0.060158 4 8 0 1.086113 8.435272 4.457242 5 7 0 1.114037 11.201016 5.099611 6 7 0 2.097948 10.929548 5.983436 7 7 0 2.721425 12.601909 4.591106 8 7 0 -0.484287 7.381157 6.490650 9 7 0 3.759688 4.203445 11.983765 10 6 0 3.035320 11.794280 5.636913 11 6 0 1.504543 12.195396 4.278946 12 6 0 -0.112846 10.439032 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348771 8.336830 4.372332 15 6 0 -1.355683 7.109370 3.451679 16 6 0 -1.468507 7.891452 5.803968 17 6 0 -2.181130 7.280775 8.049669 18 6 0 -0.860606 7.035204 7.770818 19 6 0 2.978829 4.687707 11.271180 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106627 6.377048 10.065285 22 6 0 0.822420 5.801245 10.916237 23 6 0 2.016671 5.281570 10.396190 24 6 0 2.265161 5.349582 9.018677 25 6 0 1.326799 5.924755 8.175835 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176788 9.302221 1.959864 28 6 0 1.284513 9.731901 0.645654 29 6 0 0.311472 10.509840 0.036799 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435050 2.095241 32 1 0 3.978297 11.847474 6.164129 33 1 0 0.877814 12.587133 3.489891 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965305 4.135448 36 1 0 -2.731221 7.072870 8.956080 37 1 0 -1.014789 6.796894 10.485662 38 1 0 0.635287 5.758272 11.983829 39 1 0 3.189836 4.949246 8.616827 40 1 0 1.514931 5.971706 7.109115 41 1 0 1.957083 8.698094 2.405427 42 1 0 0.430829 10.827307 -0.992944 43 1 0 -1.601442 11.471648 0.359180 44 1 0 -0.937904 11.093214 4.816802 45 1 0 -0.267782 10.114798 6.135103 46 1 0 -0.468133 6.498718 3.631733 47 1 0 -2.243978 6.499165 3.635058 48 1 0 -1.360434 7.415294 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435517 3.911130 5.614117 2.839499 0.000000 6 N 5.901493 5.210508 6.244985 3.094267 1.350156 7 N 7.622765 5.378594 5.668859 4.478061 2.191980 8 N 2.556527 5.269445 7.420399 2.777060 4.368175 9 N 9.351332 12.707425 13.182719 9.039076 10.166466 10 C 7.187350 5.883312 6.222968 4.058814 2.081342 11 C 6.600500 4.068693 5.244377 3.787533 1.347138 12 C 4.086382 3.019577 5.827838 2.423105 1.444259 13 C 4.035699 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717676 3.812073 5.601634 2.954919 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333318 9.534109 4.991319 5.910097 18 C 2.544038 6.352749 8.790161 4.090194 5.328090 19 C 8.191612 11.589317 12.279612 8.003522 9.164546 20 C 3.984007 7.639901 9.493464 4.770419 6.039046 21 C 4.701755 8.728516 10.848165 6.091720 7.029836 22 C 6.076025 9.956758 11.648556 6.980418 7.942020 23 C 6.766863 10.229110 11.236556 6.788437 7.994269 24 C 6.296974 9.321831 9.933930 5.631902 7.136066 25 C 4.981517 8.000384 8.992364 4.493168 6.111248 26 C 5.262794 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645132 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835975 3.617952 2.350964 4.944110 5.172418 30 C 6.920042 2.344263 3.608636 4.795567 4.737569 31 C 5.599673 1.355821 4.067471 3.684480 3.704404 32 H 7.964627 6.958418 6.885649 4.787621 3.123314 33 H 6.800484 3.471060 5.011629 4.268151 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200983 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242856 10.613647 6.055387 6.833735 37 H 4.426248 8.734601 11.373296 6.590896 7.275831 38 H 6.774121 10.818139 12.696035 8.001192 8.788920 39 H 7.122380 9.764978 9.777248 5.820667 7.467555 40 H 4.923664 7.381806 7.984342 3.644924 5.616450 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142122 43 H 7.358557 2.554592 4.508891 5.765124 5.469804 44 H 4.161932 2.314435 6.137413 3.360147 2.074141 45 H 3.484475 3.837617 6.773775 2.732958 2.039984 46 H 4.214188 4.653055 5.476696 2.616751 5.173928 47 H 3.468735 4.393657 6.576746 3.938781 5.960585 48 H 4.611246 3.474213 4.883681 3.353692 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417724 6.414134 0.000000 9 N 9.165467 11.236708 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921089 0.000000 11 C 2.204493 1.320416 5.658973 11.327895 2.085245 12 C 2.429163 3.602034 3.377887 10.060023 3.468597 13 C 3.304728 4.413364 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934630 3.173097 10.363779 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991107 8.019424 2.306489 7.761469 7.307836 18 C 5.207080 7.343685 1.378452 6.864030 6.510038 19 C 8.227804 10.359742 6.488553 1.162767 9.069263 20 C 5.596145 7.837628 2.462670 5.394484 6.811153 21 C 6.499761 8.758619 3.732141 4.832547 7.669987 22 C 7.229037 9.479585 4.877440 3.510004 8.287620 23 C 7.167891 9.369261 5.090806 2.592462 8.130422 24 C 6.354264 8.509278 4.251786 3.512689 7.318716 25 C 5.518083 7.705819 2.870713 4.835513 6.619403 26 C 4.054981 4.392934 4.434674 11.366154 4.686267 27 C 4.436875 4.494138 5.194004 11.538955 4.815100 28 C 5.530637 5.086084 6.543594 12.854690 5.677270 29 C 6.223355 5.561146 7.216237 13.942410 6.358492 30 C 5.958085 5.475218 6.695392 13.809968 6.260961 31 C 4.942627 4.912746 5.369343 12.587757 5.475555 32 H 2.100226 2.150186 6.322125 9.609742 1.081661 33 H 3.233278 2.147509 6.161336 12.277513 3.145338 34 H 3.209973 4.980014 1.939927 8.177893 4.338842 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857948 8.908121 3.349940 7.715723 8.158527 37 H 6.858425 9.077625 4.072213 5.636127 8.055285 38 H 8.055196 10.287842 5.836285 3.489896 9.081679 39 H 6.625027 8.659624 4.892239 3.495314 7.467145 40 H 5.117349 7.194136 2.523079 5.650477 6.195267 41 H 4.219168 4.538853 4.937981 10.732931 4.603420 42 H 7.173535 6.291077 8.289605 14.944959 7.188422 43 H 6.753637 6.154175 7.454869 14.720716 7.032647 44 H 3.256412 3.964566 4.097183 10.995529 4.117108 45 H 2.506691 4.183898 2.765155 9.239668 3.738895 46 H 5.634495 6.952886 2.992050 9.638423 6.658672 47 H 6.632910 7.925449 3.468259 10.536377 7.740585 48 H 6.093631 6.953549 4.180963 11.328247 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523559 1.504088 2.481461 17 C 7.208053 4.788184 4.820244 3.915466 4.674639 18 C 6.664434 4.388019 4.275554 3.671816 4.348052 19 C 10.364857 8.981357 8.941571 8.924031 9.262670 20 C 7.375873 5.370805 5.290337 4.935094 5.478709 21 C 8.362461 6.411680 6.534258 6.147631 6.770245 22 C 9.241433 7.494042 7.602556 7.346152 7.885109 23 C 9.245753 7.690045 7.640431 7.546369 7.933465 24 C 8.361146 6.846795 6.609630 6.600961 6.870141 25 C 7.385004 5.646653 5.353189 5.238647 5.560277 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397958 4.398237 3.851348 4.424174 4.640331 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878674 5.915730 34 H 4.348763 2.649793 1.923948 2.490864 3.089810 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127580 5.746477 5.879529 4.951717 5.673788 37 H 8.603149 6.560192 6.823114 6.313140 7.049167 38 H 10.077569 8.354345 8.563921 8.277701 8.864932 39 H 8.611859 7.306316 6.952705 7.077458 7.211563 40 H 6.836979 5.159976 4.636941 4.613522 4.786601 41 H 3.993243 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063774 43 H 5.053268 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091504 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763014 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883451 8.762108 29 C 6.579097 8.991441 8.559317 12.931487 9.557758 30 C 5.873344 8.218711 7.969337 12.748243 9.103310 31 C 4.531327 6.856553 6.616183 11.505549 7.773930 32 H 6.741476 7.896109 7.011018 8.851168 7.099603 33 H 5.736689 7.635846 7.223043 11.285551 8.081092 34 H 2.449661 4.201275 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607069 2.939324 37 H 4.829303 2.743821 2.729642 4.584179 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408406 39 H 6.186187 5.882599 4.633901 2.675541 3.408173 40 H 3.780177 4.032267 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517760 8.777418 8.669674 13.640839 9.878353 44 H 3.392244 5.150896 5.019923 9.901027 6.141740 45 H 2.548462 3.918948 3.537075 8.146969 4.487901 46 H 2.767501 4.802513 4.192121 8.574525 5.087117 47 H 2.691466 4.483710 4.393809 9.427060 5.577741 48 H 3.436175 5.707919 5.404758 10.243026 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043734 9.087566 9.047082 7.939991 6.727499 27 C 8.712154 9.622838 9.383104 8.163011 7.075880 28 C 10.095531 11.006745 10.743112 9.501258 8.437996 29 C 10.854736 11.865669 11.728576 10.541314 9.396691 30 C 10.334801 11.445415 11.470924 10.378068 9.144927 31 C 8.979951 10.114072 10.200403 9.159579 7.895185 32 H 7.863280 8.312579 8.054156 7.301088 6.793821 33 H 9.097806 10.059918 10.117570 9.212728 8.157631 34 H 5.122238 6.015260 5.862929 4.746641 3.557317 35 H 6.804020 8.074538 8.405271 7.547482 6.171943 36 H 2.933086 4.252953 5.274955 5.285591 4.288878 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265565 9.061626 8.690713 7.419065 6.433217 42 H 11.932228 12.932254 12.766458 11.558667 10.435721 43 H 11.063358 12.226202 12.334885 11.287923 10.022112 44 H 7.104915 8.264792 8.581043 7.804146 6.566960 45 H 5.426147 6.531043 6.836351 6.118667 4.925824 46 H 6.444849 7.430747 7.308460 6.149031 4.919358 47 H 6.777241 7.931296 8.083846 7.115984 5.805088 48 H 7.833632 8.935938 8.936114 7.822006 6.540067 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657085 6.495050 7.264918 7.268804 33 H 3.144001 3.636072 4.050610 4.069366 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343098 9.152535 10.522680 11.167975 10.523665 38 H 10.065117 10.645782 12.031850 12.861329 12.395022 39 H 8.165867 8.204627 9.489133 10.621773 10.600070 40 H 5.909458 6.141780 7.481209 8.488853 8.328940 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323530 3.655207 4.737289 5.442465 5.225145 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969703 4.928090 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853699 8.695370 8.562211 5.242911 5.204745 37 H 9.145800 8.313538 9.276294 5.649043 6.816199 38 H 11.047815 9.062174 10.901337 7.037907 8.943672 39 H 9.458329 7.363623 9.485159 5.033732 8.086500 40 H 7.138359 6.440949 7.567601 2.774462 5.629784 41 H 3.369232 5.303936 4.179176 3.168277 4.521699 42 H 3.390745 8.052885 4.836589 6.932971 6.062350 43 H 2.135914 8.060531 4.146368 6.558652 4.573266 44 H 2.800121 5.152982 2.699873 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016621 46 H 4.248952 7.402227 6.237026 2.666752 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516596 48 H 3.068136 7.892712 5.739315 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315582 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299507 4.958349 4.303132 0.000000 40 H 4.759585 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816846 10.106210 7.359010 5.454665 42 H 11.094027 12.251221 13.933181 11.597905 9.507654 43 H 9.722774 11.168846 13.144508 11.562301 9.247852 44 H 6.042581 7.113385 9.072090 8.320263 6.123802 45 H 4.824911 5.522126 7.348636 6.693057 4.614324 46 H 5.813768 6.882157 8.457146 6.374384 4.037632 47 H 5.373995 6.966370 8.862340 7.533034 5.145550 48 H 6.704000 8.113988 9.926098 8.087163 5.701086 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397847 6.060035 4.768068 4.402618 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556895 5.136203 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716478358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 832. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2859 2398. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000149 -0.000000762 -0.000000675 2 9 0.000000055 -0.000000011 -0.000000049 3 9 0.000000793 0.000001219 0.000000472 4 8 0.000000181 0.000000285 0.000000109 5 7 -0.000000367 0.000000268 0.000000518 6 7 -0.000000510 0.000000209 0.000000690 7 7 -0.000000640 0.000000610 0.000000970 8 7 -0.000000007 -0.000000331 -0.000000234 9 7 -0.000000301 -0.000000425 -0.000000060 10 6 -0.000000620 0.000000390 0.000001033 11 6 -0.000000502 0.000000371 0.000000744 12 6 -0.000000314 -0.000000046 0.000000218 13 6 0.000000108 0.000000165 0.000000039 14 6 0.000000221 -0.000000130 -0.000000321 15 6 0.000000599 0.000000001 -0.000000512 16 6 0.000000067 -0.000000375 -0.000000403 17 6 -0.000000133 -0.000000863 -0.000000638 18 6 -0.000000081 -0.000000583 -0.000000435 19 6 -0.000000356 -0.000000394 -0.000000195 20 6 -0.000000178 -0.000000527 -0.000000407 21 6 -0.000000381 -0.000000792 -0.000000441 22 6 -0.000000401 -0.000000771 -0.000000337 23 6 -0.000000266 -0.000000460 -0.000000238 24 6 -0.000000066 -0.000000202 -0.000000165 25 6 -0.000000007 -0.000000254 -0.000000193 26 6 0.000000273 0.000000363 0.000000135 27 6 0.000000453 0.000000695 0.000000269 28 6 0.000000587 0.000000919 0.000000370 29 6 0.000000572 0.000000838 0.000000295 30 6 0.000000373 0.000000524 0.000000166 31 6 0.000000217 0.000000300 0.000000104 32 1 -0.000000686 0.000000549 0.000001145 33 1 -0.000000364 0.000000391 0.000000755 34 1 0.000000118 0.000000127 0.000000019 35 1 0.000000141 -0.000000248 -0.000000364 36 1 -0.000000346 -0.000001093 -0.000000731 37 1 -0.000000550 -0.000001012 -0.000000489 38 1 -0.000000609 -0.000000952 -0.000000385 39 1 0.000000084 0.000000019 -0.000000064 40 1 0.000000170 -0.000000053 -0.000000181 41 1 0.000000482 0.000000769 0.000000296 42 1 0.000000681 0.000001020 0.000000374 43 1 0.000000337 0.000000446 0.000000129 44 1 -0.000000342 -0.000000131 0.000000186 45 1 -0.000000392 -0.000000204 0.000000135 46 1 0.000000668 0.000000144 -0.000000451 47 1 0.000000668 -0.000000178 -0.000000750 48 1 0.000000717 0.000000174 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000018 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 79 DE= 9.55D-12 DEPred=-1.59D-11 R=-6.00D-01 Trust test=-6.00D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00244 0.00252 0.00306 0.00362 0.00661 Eigenvalues --- 0.00807 0.00965 0.01415 0.01546 0.01628 Eigenvalues --- 0.01795 0.01875 0.02025 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02195 0.02203 0.02209 0.02227 0.02233 Eigenvalues --- 0.02249 0.02253 0.02267 0.02272 0.02386 Eigenvalues --- 0.02441 0.02480 0.02949 0.03142 0.04447 Eigenvalues --- 0.04696 0.04876 0.05166 0.05383 0.05556 Eigenvalues --- 0.05602 0.05960 0.06508 0.06721 0.07261 Eigenvalues --- 0.07313 0.08311 0.08868 0.09670 0.12566 Eigenvalues --- 0.14965 0.15295 0.15825 0.15926 0.15960 Eigenvalues --- 0.15985 0.15999 0.16003 0.16007 0.16012 Eigenvalues --- 0.16014 0.16107 0.16147 0.16849 0.18785 Eigenvalues --- 0.19129 0.19565 0.21084 0.21885 0.22062 Eigenvalues --- 0.22233 0.22843 0.23037 0.23456 0.23701 Eigenvalues --- 0.24008 0.24187 0.24746 0.24882 0.24906 Eigenvalues --- 0.25079 0.25110 0.25279 0.25845 0.26629 Eigenvalues --- 0.27806 0.29228 0.29974 0.30359 0.31362 Eigenvalues --- 0.32802 0.33346 0.33962 0.34454 0.34529 Eigenvalues --- 0.34612 0.34701 0.34816 0.35076 0.35334 Eigenvalues --- 0.35416 0.35471 0.35484 0.35492 0.35512 Eigenvalues --- 0.35696 0.35980 0.35996 0.36283 0.36463 Eigenvalues --- 0.38608 0.39789 0.41254 0.42190 0.42351 Eigenvalues --- 0.43179 0.44359 0.45398 0.45606 0.46531 Eigenvalues --- 0.46712 0.46921 0.47235 0.47639 0.47799 Eigenvalues --- 0.48064 0.48241 0.49602 0.50563 0.51535 Eigenvalues --- 0.52521 0.53535 0.54482 0.56014 0.59192 Eigenvalues --- 0.62974 0.66869 1.26143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.65279584D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44360534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.385498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690078 2 9 0 -2.017278 10.804798 2.789886 3 9 0 2.371021 9.380283 -0.060155 4 8 0 1.086116 8.435275 4.457244 5 7 0 1.114031 11.201021 5.099611 6 7 0 2.097945 10.929555 5.983434 7 7 0 2.721411 12.601923 4.591107 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759682 4.203431 11.983763 10 6 0 3.035312 11.794293 5.636912 11 6 0 1.504531 12.195404 4.278947 12 6 0 -0.112849 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355675 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181126 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978825 4.687696 11.271179 20 6 0 0.126611 6.441835 8.683643 21 6 0 -0.106615 6.377069 10.065287 22 6 0 0.822430 5.801263 10.916239 23 6 0 2.016668 5.281562 10.396189 24 6 0 2.265148 5.349552 9.018674 25 6 0 1.326788 5.924728 8.175831 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311474 10.509840 0.036800 30 6 0 -0.808047 10.865454 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978289 11.847490 6.164126 33 1 0 0.877799 12.587141 3.489895 34 1 0 0.930484 8.013151 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731216 7.072879 8.956083 37 1 0 -1.014768 6.796936 10.485665 38 1 0 0.635305 5.758308 11.983834 39 1 0 3.189813 4.949196 8.616821 40 1 0 1.514912 5.971662 7.109109 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430831 10.827307 -0.992943 43 1 0 -1.601443 11.471644 0.359179 44 1 0 -0.937909 11.093211 4.816802 45 1 0 -0.267783 10.114798 6.135103 46 1 0 -0.468124 6.498716 3.631735 47 1 0 -2.243968 6.499160 3.635056 48 1 0 -1.360423 7.415289 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435510 3.911128 5.614116 2.839501 0.000000 6 N 5.901488 5.210506 6.244981 3.094267 1.350156 7 N 7.622757 5.378591 5.668861 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182722 9.039079 10.166478 10 C 7.187344 5.883309 6.222966 4.058816 2.081342 11 C 6.600491 4.068690 5.244380 3.787537 1.347137 12 C 4.086374 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333314 9.534108 4.991318 5.910092 18 C 2.544037 6.352748 8.790160 4.090193 5.328090 19 C 8.191611 11.589319 12.279615 8.003525 9.164557 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728509 10.848159 6.091713 7.029823 22 C 6.076025 9.956752 11.648551 6.980413 7.942013 23 C 6.766862 10.229111 11.236558 6.788439 7.994278 24 C 6.296973 9.321839 9.933939 5.631913 7.136091 25 C 4.981515 8.000392 8.992372 4.493179 6.111273 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920039 2.344263 3.608636 4.795567 4.737568 31 C 5.599670 1.355821 4.067471 3.684480 3.704402 32 H 7.964622 6.958415 6.885645 4.787622 3.123314 33 H 6.800474 3.471056 5.011636 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833729 37 H 4.426248 8.734587 11.373284 6.590883 7.275804 38 H 6.774122 10.818130 12.696026 8.001183 8.788903 39 H 7.122378 9.764991 9.777263 5.820684 7.467593 40 H 4.923661 7.381819 7.984358 3.644947 5.616491 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358553 2.554592 4.508891 5.765124 5.469802 44 H 4.161921 2.314435 6.137414 3.360147 2.074141 45 H 3.484467 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653057 5.476698 2.616751 5.173929 47 H 3.468744 4.393657 6.576746 3.938781 5.960585 48 H 4.611251 3.474216 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165483 11.236727 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921110 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304728 4.413365 2.976946 10.026389 4.294694 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173093 10.363773 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961917 17 C 5.991104 8.019419 2.306489 7.761467 7.307833 18 C 5.207083 7.343687 1.378451 6.864029 6.510041 19 C 8.227819 10.359759 6.488553 1.162767 9.069282 20 C 5.596152 7.837635 2.462669 5.394483 6.811161 21 C 6.499749 8.758606 3.732139 4.832547 7.669975 22 C 7.229030 9.479578 4.877439 3.510004 8.287614 23 C 7.167904 9.369276 5.090805 2.592462 8.130438 24 C 6.354295 8.509313 4.251788 3.512689 7.318753 25 C 5.518114 7.705852 2.870715 4.835513 6.619438 26 C 4.054979 4.392934 4.434675 11.366157 4.686266 27 C 4.436872 4.494140 5.194004 11.538958 4.815099 28 C 5.530634 5.086085 6.543594 12.854693 5.677268 29 C 6.223351 5.561144 7.216237 13.942413 6.358488 30 C 5.958082 5.475216 6.695392 13.809970 6.260958 31 C 4.942624 4.912743 5.369343 12.587760 5.475552 32 H 2.100226 2.150186 6.322133 9.609766 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209976 4.980019 1.939928 8.177895 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857943 8.908114 3.349940 7.715720 8.158523 37 H 6.858397 9.077595 4.072209 5.636128 8.055255 38 H 8.055179 10.287824 5.836283 3.489896 9.081661 39 H 6.625073 8.659677 4.892241 3.495314 7.467200 40 H 5.117399 7.194187 2.523083 5.650477 6.195322 41 H 4.219165 4.538857 4.937982 10.732934 4.603419 42 H 7.173532 6.291076 8.289605 14.944962 7.188418 43 H 6.753634 6.154171 7.454869 14.720718 7.032643 44 H 3.256412 3.964565 4.097183 10.995534 4.117108 45 H 2.506691 4.183898 2.765158 9.239673 3.738895 46 H 5.634495 6.952889 2.992046 9.638415 6.658673 47 H 6.632910 7.925450 3.468256 10.536370 7.740585 48 H 6.093629 6.953549 4.180960 11.328241 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364870 8.981362 8.941573 8.924030 9.262665 20 C 7.375877 5.370806 5.290337 4.935094 5.478706 21 C 8.362448 6.411668 6.534250 6.147629 6.770245 22 C 9.241425 7.494034 7.602550 7.346150 7.885108 23 C 9.245764 7.690049 7.640433 7.546368 7.933460 24 C 8.361174 6.846811 6.609639 6.600962 6.870133 25 C 7.385031 5.646670 5.353199 5.238648 5.560269 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085877 4.353233 5.125937 5.099413 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603120 6.560168 6.823100 6.313135 7.049170 38 H 10.077551 8.354331 8.563912 8.277698 8.864932 39 H 8.611902 7.306342 6.952721 7.077461 7.211552 40 H 6.837023 5.160006 4.636960 4.613525 4.786589 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133885 5.437069 6.177025 6.063774 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741478 7.896107 7.011022 8.851190 7.099612 33 H 5.736688 7.635839 7.223042 11.285563 8.081095 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784110 6.917900 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392241 5.150888 5.019920 9.901031 6.141739 45 H 2.548462 3.918941 3.537073 8.146973 4.487901 46 H 2.767501 4.802515 4.192119 8.574517 5.087113 47 H 2.691467 4.483715 4.393809 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.939999 6.727509 27 C 8.712148 9.622833 9.383106 8.163021 7.075889 28 C 10.095524 11.006741 10.743114 9.501267 8.438004 29 C 10.854730 11.865664 11.728578 10.541322 9.396699 30 C 10.334794 11.445410 11.470925 10.378076 9.144935 31 C 8.979944 10.114067 10.200404 9.159587 7.895194 32 H 7.863269 8.312574 8.054175 7.301129 6.793859 33 H 9.097794 10.059910 10.117579 9.212753 8.157655 34 H 5.122232 6.015255 5.862931 4.746650 3.557329 35 H 6.804018 8.074536 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285586 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061622 8.690715 7.419075 6.433227 42 H 11.932222 12.932250 12.766460 11.558676 10.435729 43 H 11.063351 12.226197 12.334886 11.287931 10.022119 44 H 7.104902 8.264783 8.581046 7.804160 6.566974 45 H 5.426134 6.531034 6.836354 6.118683 4.925841 46 H 6.444848 7.430744 7.308453 6.149021 4.919347 47 H 6.777245 7.931297 8.083841 7.115972 5.805076 48 H 7.833632 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264914 7.268800 33 H 3.144003 3.636078 4.050616 4.069369 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343084 9.152522 10.522668 11.167962 10.523651 38 H 10.065108 10.645773 12.031842 12.861320 12.395014 39 H 8.165882 8.204643 9.489148 10.621787 10.600084 40 H 5.909475 6.141797 7.481225 8.488868 8.328954 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969708 4.928095 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853696 8.695367 8.562202 5.242910 5.204745 37 H 9.145786 8.313508 9.276265 5.649031 6.816194 38 H 11.047806 9.062156 10.901319 7.037899 8.943669 39 H 9.458342 7.363686 9.485198 5.033747 8.086504 40 H 7.138374 6.441007 7.567641 2.774486 5.629788 41 H 3.369232 5.303935 4.179183 3.168276 4.521699 42 H 3.390745 8.052880 4.836592 6.932970 6.062348 43 H 2.135914 8.060527 4.146367 6.558652 4.573264 44 H 2.800122 5.152982 2.699872 3.637907 2.572081 45 H 4.103609 4.586087 3.797627 2.551770 3.016623 46 H 4.248954 7.402228 6.237030 2.666749 3.062500 47 H 4.430938 8.585879 6.843246 3.901285 2.516595 48 H 3.068137 7.892711 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315591 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816834 10.106202 7.359027 5.454685 42 H 11.094025 12.251208 13.933172 11.597919 9.507669 43 H 9.722771 11.168832 13.144499 11.562314 9.247866 44 H 6.042571 7.113361 9.072074 8.320286 6.123827 45 H 4.824904 5.522100 7.348620 6.693081 4.614353 46 H 5.813770 6.882159 8.457145 6.374370 4.037616 47 H 5.374001 6.966380 8.862345 7.533017 5.145530 48 H 6.704004 8.113989 9.926097 8.087154 5.701076 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920124 4.819583 48 H 3.556893 5.136203 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715179637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3124 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000805 -0.000000594 2 9 0.000000044 -0.000000005 -0.000000044 3 9 0.000000776 0.000001222 0.000000481 4 8 0.000000237 0.000000327 0.000000006 5 7 -0.000000454 0.000000129 0.000000618 6 7 -0.000000562 0.000000288 0.000000631 7 7 -0.000000485 0.000000553 0.000001086 8 7 0.000000027 -0.000000269 -0.000000405 9 7 -0.000000353 -0.000000386 -0.000000103 10 6 -0.000000605 0.000000482 0.000000930 11 6 -0.000000457 0.000000354 0.000000788 12 6 -0.000000236 0.000000008 0.000000206 13 6 0.000000068 0.000000104 0.000000031 14 6 0.000000228 -0.000000161 -0.000000349 15 6 0.000000579 0.000000017 -0.000000490 16 6 0.000000074 -0.000000386 -0.000000369 17 6 -0.000000278 -0.000000836 -0.000000640 18 6 -0.000000164 -0.000000568 -0.000000402 19 6 -0.000000404 -0.000000369 -0.000000249 20 6 -0.000000168 -0.000000537 -0.000000359 21 6 -0.000000382 -0.000000836 -0.000000325 22 6 -0.000000360 -0.000000802 -0.000000394 23 6 -0.000000207 -0.000000496 -0.000000156 24 6 -0.000000017 -0.000000225 -0.000000010 25 6 0.000000040 -0.000000230 -0.000000260 26 6 0.000000266 0.000000371 0.000000132 27 6 0.000000461 0.000000693 0.000000267 28 6 0.000000598 0.000000931 0.000000324 29 6 0.000000583 0.000000821 0.000000313 30 6 0.000000365 0.000000526 0.000000190 31 6 0.000000214 0.000000323 0.000000058 32 1 -0.000000727 0.000000542 0.000001124 33 1 -0.000000421 0.000000417 0.000000695 34 1 0.000000083 0.000000089 0.000000123 35 1 0.000000150 -0.000000231 -0.000000355 36 1 -0.000000342 -0.000001080 -0.000000762 37 1 -0.000000550 -0.000001046 -0.000000503 38 1 -0.000000626 -0.000000967 -0.000000416 39 1 0.000000092 0.000000050 -0.000000082 40 1 0.000000190 -0.000000034 -0.000000213 41 1 0.000000486 0.000000757 0.000000310 42 1 0.000000684 0.000001020 0.000000376 43 1 0.000000343 0.000000447 0.000000127 44 1 -0.000000366 -0.000000126 0.000000186 45 1 -0.000000401 -0.000000216 0.000000146 46 1 0.000000679 0.000000143 -0.000000450 47 1 0.000000672 -0.000000181 -0.000000756 48 1 0.000000714 0.000000177 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000484 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 0.000000032 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 80 DE= 2.27D-11 DEPred=-2.39D-12 R=-9.53D+00 Trust test=-9.53D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00243 0.00301 0.00356 0.00678 Eigenvalues --- 0.00816 0.00965 0.01398 0.01568 0.01633 Eigenvalues --- 0.01795 0.01876 0.02027 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02185 Eigenvalues --- 0.02196 0.02204 0.02209 0.02227 0.02234 Eigenvalues --- 0.02249 0.02254 0.02267 0.02271 0.02387 Eigenvalues --- 0.02439 0.02479 0.02951 0.03147 0.04453 Eigenvalues --- 0.04705 0.04861 0.05179 0.05401 0.05557 Eigenvalues --- 0.05607 0.05983 0.06511 0.06753 0.07316 Eigenvalues --- 0.07353 0.08312 0.08865 0.09672 0.12591 Eigenvalues --- 0.15003 0.15366 0.15838 0.15926 0.15970 Eigenvalues --- 0.15989 0.15999 0.16004 0.16007 0.16013 Eigenvalues --- 0.16014 0.16109 0.16144 0.16853 0.18823 Eigenvalues --- 0.19116 0.19775 0.21080 0.21895 0.22041 Eigenvalues --- 0.22268 0.22797 0.23002 0.23462 0.23713 Eigenvalues --- 0.24008 0.24362 0.24797 0.24880 0.24931 Eigenvalues --- 0.25084 0.25122 0.25296 0.25852 0.26651 Eigenvalues --- 0.27874 0.29211 0.30073 0.30394 0.31421 Eigenvalues --- 0.32854 0.33315 0.33913 0.34457 0.34529 Eigenvalues --- 0.34612 0.34700 0.34814 0.35100 0.35334 Eigenvalues --- 0.35416 0.35472 0.35489 0.35493 0.35517 Eigenvalues --- 0.35699 0.35989 0.36011 0.36274 0.36491 Eigenvalues --- 0.38594 0.39811 0.41189 0.42075 0.42383 Eigenvalues --- 0.43251 0.44379 0.45400 0.46023 0.46551 Eigenvalues --- 0.46813 0.46930 0.47301 0.47674 0.47777 Eigenvalues --- 0.48068 0.48247 0.49654 0.50764 0.52136 Eigenvalues --- 0.52527 0.53516 0.54497 0.56026 0.59207 Eigenvalues --- 0.63065 0.67003 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.29016912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01707149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 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1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.847902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962511 7.976551 6.690075 2 9 0 -2.017275 10.804814 2.789891 3 9 0 2.371001 9.380259 -0.060166 4 8 0 1.086107 8.435267 4.457240 5 7 0 1.114051 11.201007 5.099610 6 7 0 2.097954 10.929538 5.983444 7 7 0 2.721455 12.601882 4.591104 8 7 0 -0.484290 7.381166 6.490654 9 7 0 3.759700 4.203472 11.983768 10 6 0 3.035336 11.794259 5.636920 11 6 0 1.504572 12.195377 4.278939 12 6 0 -0.112839 10.439035 5.104448 13 6 0 -0.055273 9.197291 4.171209 14 6 0 -1.348778 8.336838 4.372336 15 6 0 -1.355701 7.109380 3.451680 16 6 0 -1.468511 7.891457 5.803971 17 6 0 -2.181138 7.280762 8.049666 18 6 0 -0.860610 7.035203 7.770818 19 6 0 2.978838 4.687729 11.271182 20 6 0 0.126609 6.441840 8.683645 21 6 0 -0.106652 6.377002 10.065280 22 6 0 0.822399 5.801205 10.916231 23 6 0 2.016676 5.281585 10.396192 24 6 0 2.265190 5.349646 9.018686 25 6 0 1.326824 5.924812 8.175843 26 6 0 0.059172 9.650888 2.719799 27 6 0 1.176779 9.302212 1.959859 28 6 0 1.284503 9.731890 0.645649 29 6 0 0.311465 10.509835 0.036796 30 6 0 -0.808050 10.865459 0.782488 31 6 0 -0.913195 10.435054 2.095242 32 1 0 3.978310 11.847448 6.164141 33 1 0 0.877852 12.587113 3.489876 34 1 0 0.930476 8.013149 5.323458 35 1 0 -2.212019 8.965319 4.135457 36 1 0 -2.731231 7.072850 8.956074 37 1 0 -1.014837 6.796802 10.485653 38 1 0 0.635246 5.758193 11.983819 39 1 0 3.189885 4.949353 8.616840 40 1 0 1.514975 5.971800 7.109128 41 1 0 1.957072 8.698080 2.405420 42 1 0 0.430821 10.827300 -0.992947 43 1 0 -1.601442 11.471655 0.359182 44 1 0 -0.937892 11.093224 4.816801 45 1 0 -0.267777 10.114802 6.135101 46 1 0 -0.468153 6.498723 3.631728 47 1 0 -2.243997 6.499179 3.635063 48 1 0 -1.360456 7.415306 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646212 4.245678 4.790712 0.000000 5 N 5.435536 3.911134 5.614120 2.839496 0.000000 6 N 5.901505 5.210512 6.245001 3.094271 1.350156 7 N 7.622784 5.378604 5.668861 4.478053 2.191980 8 N 2.556527 5.269445 7.420397 2.777058 4.368166 9 N 9.351333 12.707420 13.182714 9.039071 10.166443 10 C 7.187363 5.883319 6.222984 4.058813 2.081342 11 C 6.600523 4.068701 5.244370 3.787522 1.347138 12 C 4.086401 3.019577 5.827839 2.423105 1.444259 13 C 4.035706 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717664 3.812070 5.601631 2.954921 5.055370 16 C 1.739096 4.227703 7.165647 2.938621 4.256627 17 C 1.715562 6.333327 9.534109 4.991322 5.910112 18 C 2.544037 6.352753 8.790160 4.090195 5.328092 19 C 8.191613 11.589313 12.279608 8.003517 9.164525 20 C 3.984008 7.639902 9.493463 4.770418 6.039041 21 C 4.701754 8.728532 10.848178 6.091736 7.029866 22 C 6.076024 9.956769 11.648567 6.980430 7.942040 23 C 6.766864 10.229107 11.236552 6.788433 7.994252 24 C 6.296976 9.321815 9.933911 5.631881 7.136014 25 C 4.981519 8.000368 8.992345 4.493144 6.111196 26 C 5.262800 2.376571 3.625742 2.356062 3.029710 27 C 6.423865 3.626120 2.347927 2.645132 3.669795 28 C 7.592986 4.080524 1.342497 4.030982 4.693094 29 C 7.835979 3.617952 2.350964 4.944110 5.172422 30 C 6.920049 2.344263 3.608636 4.795567 4.737574 31 C 5.599681 1.355821 4.067471 3.684480 3.704408 32 H 7.964637 6.958425 6.885671 4.787622 3.123314 33 H 6.800510 3.471070 5.011608 4.268136 2.137364 34 H 4.126054 4.785560 5.738251 0.976084 3.200976 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450493 7.242865 10.613647 6.055391 6.833753 37 H 4.426246 8.734632 11.373322 6.590926 7.275894 38 H 6.774119 10.818159 12.696054 8.001212 8.788959 39 H 7.122382 9.764951 9.777215 5.820632 7.467474 40 H 4.923668 7.381776 7.984307 3.644875 5.616361 41 H 6.563624 4.514596 2.591491 2.244462 3.772796 42 H 8.869628 4.505945 2.593898 5.987968 6.142126 43 H 7.358565 2.554592 4.508891 5.765124 5.469810 44 H 4.161957 2.314435 6.137412 3.360147 2.074142 45 H 3.484495 3.837615 6.773776 2.732958 2.039983 46 H 4.214177 4.653051 5.476689 2.616753 5.173927 47 H 3.468716 4.393655 6.576743 3.938783 5.960585 48 H 4.611235 3.474208 4.883680 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417712 6.414122 0.000000 9 N 9.165437 11.236668 7.634363 0.000000 10 C 1.321554 1.358126 5.708941 9.921049 0.000000 11 C 2.204493 1.320416 5.658964 11.327865 2.085245 12 C 2.429162 3.602034 3.377884 10.060012 3.468596 13 C 3.304732 4.413362 2.976943 10.026381 4.294696 14 C 4.604097 5.899597 2.479499 10.055603 5.724804 15 C 5.738568 6.934628 3.173103 10.363790 6.782667 16 C 4.688477 6.419889 1.304078 8.895241 5.961913 17 C 5.991115 8.019438 2.306489 7.761470 7.307845 18 C 5.207077 7.343683 1.378452 6.864030 6.510033 19 C 8.227777 10.359706 6.488553 1.162767 9.069226 20 C 5.596134 7.837617 2.462670 5.394484 6.811139 21 C 6.499789 8.758648 3.732145 4.832546 7.670015 22 C 7.229055 9.479602 4.877443 3.510003 8.287636 23 C 7.167868 9.369232 5.090806 2.592461 8.130391 24 C 6.354200 8.509206 4.251783 3.512689 7.318640 25 C 5.518019 7.705752 2.870708 4.835513 6.619331 26 C 4.054991 4.392937 4.434673 11.366149 4.686276 27 C 4.436889 4.494140 5.194002 11.538950 4.815112 28 C 5.530652 5.086088 6.543593 12.854686 5.677285 29 C 6.223368 5.561154 7.216236 13.942405 6.358506 30 C 5.958096 5.475228 6.695391 13.809963 6.260974 31 C 4.942635 4.912754 5.369342 12.587752 5.475566 32 H 2.100226 2.150186 6.322110 9.609693 1.081661 33 H 3.233277 2.147509 6.161329 12.277486 3.145338 34 H 3.209970 4.980002 1.939925 8.177889 4.338835 35 H 5.084199 6.145842 3.322881 10.951374 6.147522 36 H 6.857958 8.908139 3.349940 7.715727 8.158540 37 H 6.858488 9.077695 4.072221 5.636125 8.055351 38 H 8.055236 10.287885 5.836289 3.489895 9.081720 39 H 6.624930 8.659513 4.892233 3.495315 7.467030 40 H 5.117245 7.194027 2.523071 5.650476 6.195153 41 H 4.219182 4.538850 4.937979 10.732926 4.603430 42 H 7.173549 6.291086 8.289605 14.944954 7.188438 43 H 6.753647 6.154187 7.454869 14.720711 7.032660 44 H 3.256410 3.964569 4.097183 10.995520 4.117108 45 H 2.506686 4.183898 2.765151 9.239658 3.738892 46 H 5.634499 6.952880 2.992060 9.638438 6.658673 47 H 6.632911 7.925447 3.468266 10.536390 7.740585 48 H 6.093637 6.953549 4.180969 11.328259 6.997045 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969400 2.523561 1.504088 2.481460 17 C 7.208071 4.788200 4.820250 3.915466 4.674632 18 C 6.664436 4.388025 4.275556 3.671817 4.348053 19 C 10.364830 8.981347 8.941566 8.924031 9.262680 20 C 7.375866 5.370806 5.290337 4.935095 5.478714 21 C 8.362492 6.411708 6.534274 6.147637 6.770244 22 C 9.241453 7.494062 7.602568 7.346156 7.885110 23 C 9.245732 7.690038 7.640428 7.546369 7.933474 24 C 8.361087 6.846763 6.609610 6.600958 6.870158 25 C 7.384947 5.646619 5.353168 5.238643 5.560293 26 C 3.315799 2.517402 1.524939 2.537701 2.999463 27 C 3.722362 3.583841 2.533580 3.623593 3.667083 28 C 4.395223 4.725834 3.809248 4.771639 4.660692 29 C 4.718085 5.085877 4.353233 5.125937 5.099409 30 C 4.397962 4.398237 3.851349 4.424174 4.640327 31 C 3.703089 3.113825 2.564708 3.126883 3.618818 32 H 3.129604 4.454669 5.221580 6.626674 7.632719 33 H 1.081136 2.864009 3.581316 4.878673 5.915723 34 H 4.348751 2.649791 1.923947 2.490864 3.089815 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127601 5.746495 5.879535 4.951717 5.673779 37 H 8.603217 6.560246 6.823145 6.313151 7.049161 38 H 10.077611 8.354380 8.563941 8.277707 8.864929 39 H 8.611767 7.306264 6.952673 7.077452 7.211584 40 H 6.836885 5.159914 4.636900 4.613515 4.786627 41 H 3.993233 3.821021 2.723371 3.863663 3.820090 42 H 5.551338 6.133885 5.437070 6.177025 6.063770 43 H 5.053275 5.079350 4.700524 5.098659 5.352885 44 H 2.733069 1.091520 2.188690 2.822062 4.231918 45 H 3.303839 1.091503 2.178040 2.727097 4.173355 46 H 6.063199 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723027 3.030342 2.503245 3.718614 1.402686 22 C 5.979350 4.407666 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429695 2.802029 24 C 5.543980 4.943484 3.764160 2.453807 2.424597 25 C 4.160212 3.763019 2.486339 3.720302 1.402033 26 C 3.865428 6.248517 5.761996 10.309391 6.772738 27 C 4.874935 7.242072 6.561823 10.547114 7.381997 28 C 6.129810 8.534528 7.914649 11.883446 8.762107 29 C 6.579098 8.991444 8.559318 12.931482 9.557758 30 C 5.873346 8.218716 7.969340 12.748238 9.103311 31 C 4.531328 6.856559 6.616186 11.505544 7.773931 32 H 6.741472 7.896114 7.011010 8.851124 7.099584 33 H 5.736693 7.635867 7.223048 11.285528 8.081088 34 H 2.449661 4.201278 3.186524 7.115450 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607074 2.939326 37 H 4.829310 2.743813 2.729643 4.584178 2.162436 38 H 6.867833 5.072257 4.649486 2.673231 3.408407 39 H 6.186183 5.882605 4.633901 2.675541 3.408173 40 H 3.780173 4.032275 2.685529 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784102 6.917898 42 H 7.643608 10.058286 9.635942 13.949753 10.628322 43 H 6.517762 8.777425 8.669677 13.640835 9.878354 44 H 3.392252 5.150917 5.019932 9.901019 6.141743 45 H 2.548465 3.918966 3.537082 8.146960 4.487902 46 H 2.767502 4.802507 4.192123 8.574538 5.087125 47 H 2.691464 4.483697 4.393808 9.427072 5.577745 48 H 3.436175 5.707913 5.404759 10.243037 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043749 9.087578 9.047079 7.939972 6.727480 27 C 8.712169 9.622850 9.383101 8.162993 7.075860 28 C 10.095545 11.006757 10.743109 9.501240 8.437977 29 C 10.854751 11.865680 11.728573 10.541296 9.396673 30 C 10.334816 11.445426 11.470921 10.378051 9.144910 31 C 8.979967 10.114084 10.200400 9.159562 7.895168 32 H 7.863305 8.312593 8.054118 7.301002 6.793743 33 H 9.097838 10.059939 10.117552 9.212674 8.157580 34 H 5.122253 6.015271 5.862926 4.746621 3.557294 35 H 6.804025 8.074541 8.405270 7.547477 6.171938 36 H 2.933080 4.252950 5.274959 5.285601 4.288888 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265579 9.061637 8.690709 7.419045 6.433196 42 H 11.932242 12.932266 12.766455 11.558650 10.435704 43 H 11.063373 12.226214 12.334882 11.287907 10.022096 44 H 7.104945 8.264813 8.581039 7.804118 6.566931 45 H 5.426178 6.531065 6.836345 6.118635 4.925789 46 H 6.444849 7.430750 7.308473 6.149053 4.919380 47 H 6.777231 7.931290 8.083857 7.116009 5.805114 48 H 7.833633 8.935941 8.936123 7.822022 6.540081 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661096 5.657100 6.495070 7.264937 7.268819 33 H 3.143990 3.636053 4.050591 4.069354 3.624405 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302311 8.318030 9.605196 10.031171 9.213577 37 H 8.343128 9.152563 10.522708 11.168003 10.523694 38 H 10.065137 10.645802 12.031870 12.861349 12.395043 39 H 8.165836 8.204594 9.489101 10.621742 10.600041 40 H 5.909421 6.141742 7.481174 8.488821 8.328909 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974905 4.042822 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323526 3.655201 4.737282 5.442459 5.225139 47 H 4.009434 4.729166 5.642458 5.963495 5.409577 48 H 2.667160 3.192812 3.930581 4.238956 3.851450 31 32 33 34 35 31 C 0.000000 32 H 6.517486 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969697 4.928077 0.000000 35 H 2.830113 7.123370 4.804318 3.491883 0.000000 36 H 7.853705 8.695379 8.562236 5.242915 5.204745 37 H 9.145830 8.313603 9.276360 5.649070 6.816209 38 H 11.047835 9.062216 10.901379 7.037925 8.943678 39 H 9.458299 7.363495 9.485074 5.033700 8.086492 40 H 7.138326 6.440828 7.567515 2.774412 5.629775 41 H 3.369231 5.303952 4.179155 3.168276 4.521699 42 H 3.390745 8.052905 4.836577 6.932971 6.062351 43 H 2.135915 8.060546 4.146371 6.558652 4.573268 44 H 2.800121 5.152981 2.699881 3.637906 2.572083 45 H 4.103607 4.586083 3.797631 2.551768 3.016615 46 H 4.248947 7.402229 6.237014 2.666758 3.062500 47 H 4.430936 8.585879 6.843242 3.901290 2.516597 48 H 3.068131 7.892720 5.739307 3.759898 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315561 0.000000 38 H 4.714736 2.458858 0.000000 39 H 6.299519 4.958348 4.303132 0.000000 40 H 4.759599 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816873 10.106230 7.358975 5.454624 42 H 11.094029 12.251249 13.933201 11.597875 9.507623 43 H 9.722781 11.168875 13.144528 11.562273 9.247824 44 H 6.042603 7.113441 9.072126 8.320215 6.123749 45 H 4.824931 5.522185 7.348673 6.693005 4.614261 46 H 5.813760 6.882151 8.457145 6.374412 4.037667 47 H 5.373979 6.966348 8.862326 7.533070 5.145593 48 H 6.703992 8.113984 9.926098 8.087183 5.701108 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496100 6.397840 6.060029 4.768069 4.402619 47 H 4.898588 6.877918 5.989140 4.920128 4.819582 48 H 3.556895 5.136199 4.548391 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301467 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717472222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000026 -0.000015 0.000021 Rot= 1.000000 0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3137 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000000746 -0.000000671 2 9 0.000000096 -0.000000052 -0.000000080 3 9 0.000000928 0.000001182 0.000000376 4 8 0.000000418 0.000000181 -0.000000046 5 7 -0.000000600 0.000000553 0.000000221 6 7 -0.000000277 0.000000190 0.000000843 7 7 -0.000000637 0.000000629 0.000000976 8 7 -0.000000242 -0.000000218 -0.000000403 9 7 -0.000000340 -0.000000405 -0.000000106 10 6 -0.000000579 0.000000346 0.000001014 11 6 -0.000000610 0.000000144 0.000000921 12 6 -0.000000233 -0.000000459 0.000000075 13 6 -0.000000142 0.000000728 0.000000034 14 6 0.000000185 -0.000000192 -0.000000351 15 6 0.000000643 -0.000000046 -0.000000463 16 6 0.000000420 -0.000000421 -0.000000415 17 6 -0.000000151 -0.000000742 -0.000000791 18 6 -0.000000032 -0.000000740 -0.000000196 19 6 -0.000000175 -0.000000503 -0.000000032 20 6 -0.000000153 -0.000000537 -0.000000281 21 6 -0.000000451 -0.000000706 -0.000000721 22 6 -0.000000244 -0.000000825 -0.000000350 23 6 -0.000000408 -0.000000401 -0.000000159 24 6 -0.000000153 -0.000000169 -0.000000306 25 6 -0.000000023 -0.000000288 -0.000000170 26 6 0.000000352 0.000000253 0.000000157 27 6 0.000000467 0.000000688 0.000000280 28 6 0.000000349 0.000000995 0.000000574 29 6 0.000000651 0.000000807 0.000000203 30 6 0.000000386 0.000000502 0.000000173 31 6 0.000000149 0.000000426 0.000000180 32 1 -0.000000678 0.000000563 0.000001144 33 1 -0.000000368 0.000000422 0.000000762 34 1 0.000000087 0.000000054 0.000000212 35 1 0.000000103 -0.000000247 -0.000000366 36 1 -0.000000249 -0.000001138 -0.000000697 37 1 -0.000000543 -0.000000970 -0.000000494 38 1 -0.000000584 -0.000000949 -0.000000348 39 1 0.000000096 -0.000000010 -0.000000023 40 1 0.000000120 -0.000000044 -0.000000179 41 1 0.000000504 0.000000785 0.000000279 42 1 0.000000681 0.000001011 0.000000391 43 1 0.000000318 0.000000445 0.000000155 44 1 -0.000000329 -0.000000100 0.000000112 45 1 -0.000000424 -0.000000143 0.000000221 46 1 0.000000645 0.000000159 -0.000000479 47 1 0.000000641 -0.000000188 -0.000000752 48 1 0.000000730 0.000000179 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000497 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 0.000000074 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 81 DE= -2.64D-11 DEPred=-1.85D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00238 0.00268 0.00310 0.00364 0.00656 Eigenvalues --- 0.00805 0.00966 0.01416 0.01536 0.01626 Eigenvalues --- 0.01795 0.01875 0.02025 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02187 Eigenvalues --- 0.02195 0.02203 0.02209 0.02227 0.02233 Eigenvalues --- 0.02249 0.02254 0.02267 0.02274 0.02387 Eigenvalues --- 0.02439 0.02480 0.02950 0.03144 0.04438 Eigenvalues --- 0.04692 0.04883 0.05172 0.05390 0.05558 Eigenvalues --- 0.05600 0.05971 0.06507 0.06724 0.07261 Eigenvalues --- 0.07312 0.08313 0.08870 0.09660 0.12560 Eigenvalues --- 0.15016 0.15315 0.15812 0.15925 0.15970 Eigenvalues --- 0.15984 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16014 0.16107 0.16143 0.16859 0.18811 Eigenvalues --- 0.19134 0.19539 0.21097 0.21921 0.21992 Eigenvalues --- 0.22237 0.22847 0.23034 0.23459 0.23706 Eigenvalues --- 0.23996 0.24065 0.24755 0.24883 0.24916 Eigenvalues --- 0.25083 0.25114 0.25290 0.25846 0.26601 Eigenvalues --- 0.27829 0.29229 0.30008 0.30356 0.31315 Eigenvalues --- 0.32764 0.33328 0.33993 0.34454 0.34529 Eigenvalues --- 0.34611 0.34698 0.34819 0.35049 0.35334 Eigenvalues --- 0.35416 0.35469 0.35484 0.35493 0.35513 Eigenvalues --- 0.35693 0.35985 0.36001 0.36296 0.36478 Eigenvalues --- 0.38606 0.39832 0.41137 0.42066 0.42356 Eigenvalues --- 0.43173 0.44357 0.45398 0.45574 0.46556 Eigenvalues --- 0.46728 0.46920 0.47332 0.47677 0.47778 Eigenvalues --- 0.48063 0.48249 0.49575 0.50666 0.51384 Eigenvalues --- 0.52533 0.53538 0.54491 0.56016 0.59175 Eigenvalues --- 0.62946 0.66850 1.26136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.91057531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37797640D-03 Quartic linear search produced a step of -0.22586. Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 -0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 -0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 -0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 0.00000 2.07381 A51 2.10921 0.00000 -0.00000 0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 0.00000 -0.00000 0.00000 2.10061 A56 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 -0.00000 0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 -0.00000 0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 -0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 -0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11717 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24154 -0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 -0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 0.00000 0.00000 -0.00410 D11 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 0.00000 -0.00000 0.00000 0.00000 -3.10996 D13 0.04027 0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57992 -0.00000 0.00000 0.00000 0.00000 -1.57992 D15 2.55658 0.00000 0.00000 0.00000 0.00001 2.55659 D16 0.51624 0.00000 0.00000 0.00000 0.00001 0.51625 D17 1.52252 -0.00000 0.00000 -0.00000 0.00000 1.52252 D18 -0.62417 0.00000 0.00000 0.00000 0.00000 -0.62416 D19 -2.66450 0.00000 0.00000 0.00000 0.00000 -2.66450 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D21 3.13354 -0.00000 -0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D25 3.13605 -0.00000 -0.00000 -0.00000 -0.00000 3.13605 D26 -0.00753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12407 -0.00000 -0.00000 -0.00000 -0.00000 -3.12408 D28 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.107311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976559 6.690077 2 9 0 -2.017276 10.804808 2.789889 3 9 0 2.371008 9.380266 -0.060162 4 8 0 1.086108 8.435266 4.457240 5 7 0 1.114046 11.201007 5.099612 6 7 0 2.097951 10.929537 5.983442 7 7 0 2.721447 12.601886 4.591106 8 7 0 -0.484290 7.381163 6.490652 9 7 0 3.759698 4.203465 11.983765 10 6 0 3.035331 11.794261 5.636919 11 6 0 1.504564 12.195380 4.278942 12 6 0 -0.112842 10.439032 5.104447 13 6 0 -0.055273 9.197290 4.171209 14 6 0 -1.348777 8.336835 4.372334 15 6 0 -1.355700 7.109377 3.451679 16 6 0 -1.468511 7.891455 5.803970 17 6 0 -2.181134 7.280772 8.049669 18 6 0 -0.860609 7.035205 7.770819 19 6 0 2.978837 4.687723 11.271181 20 6 0 0.126610 6.441841 8.683645 21 6 0 -0.106646 6.377011 10.065280 22 6 0 0.822404 5.801212 10.916232 23 6 0 2.016676 5.281582 10.396191 24 6 0 2.265185 5.349635 9.018684 25 6 0 1.326820 5.924803 8.175842 26 6 0 0.059173 9.650886 2.719799 27 6 0 1.176782 9.302215 1.959861 28 6 0 1.284508 9.731894 0.645651 29 6 0 0.311469 10.509837 0.036797 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978306 11.847450 6.164138 33 1 0 0.877841 12.587118 3.489882 34 1 0 0.930476 8.013148 5.323459 35 1 0 -2.212019 8.965315 4.135455 36 1 0 -2.731225 7.072866 8.956079 37 1 0 -1.014827 6.796819 10.485655 38 1 0 0.635255 5.758207 11.983820 39 1 0 3.189876 4.949333 8.616837 40 1 0 1.514967 5.971784 7.109126 41 1 0 1.957076 8.698085 2.405423 42 1 0 0.430826 10.827303 -0.992945 43 1 0 -1.601441 11.471652 0.359181 44 1 0 -0.937895 11.093220 4.816798 45 1 0 -0.267782 10.114800 6.135101 46 1 0 -0.468150 6.498722 3.631725 47 1 0 -2.243995 6.499174 3.635063 48 1 0 -1.360456 7.415303 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435526 3.911134 5.614118 2.839498 0.000000 6 N 5.901497 5.210512 6.244995 3.094270 1.350156 7 N 7.622774 5.378603 5.668856 4.478055 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368167 9 N 9.351333 12.707421 13.182713 9.039072 10.166447 10 C 7.187355 5.883319 6.222976 4.058812 2.081342 11 C 6.600512 4.068700 5.244370 3.787525 1.347137 12 C 4.086392 3.019577 5.827837 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006978 5.879845 2.438353 3.846806 15 C 3.717669 3.812068 5.601636 2.954921 5.055370 16 C 1.739097 4.227701 7.165648 2.938620 4.256625 17 C 1.715562 6.333322 9.534109 4.991320 5.910101 18 C 2.544038 6.352751 8.790160 4.090193 5.328087 19 C 8.191614 11.589314 12.279607 8.003518 9.164528 20 C 3.984008 7.639901 9.493462 4.770417 6.039039 21 C 4.701755 8.728529 10.848175 6.091732 7.029858 22 C 6.076025 9.956767 11.648564 6.980427 7.942035 23 C 6.766864 10.229107 11.236552 6.788433 7.994254 24 C 6.296976 9.321817 9.933913 5.631884 7.136022 25 C 4.981519 8.000370 8.992347 4.493147 6.111202 26 C 5.262798 2.376571 3.625742 2.356062 3.029709 27 C 6.423865 3.626120 2.347927 2.645131 3.669793 28 C 7.592986 4.080524 1.342497 4.030981 4.693092 29 C 7.835979 3.617952 2.350964 4.944109 5.172421 30 C 6.920047 2.344263 3.608636 4.795567 4.737573 31 C 5.599678 1.355821 4.067471 3.684480 3.704408 32 H 7.964630 6.958424 6.885661 4.787621 3.123314 33 H 6.800499 3.471069 5.011613 4.268141 2.137364 34 H 4.126053 4.785560 5.738251 0.976085 3.200977 35 H 2.840241 2.287402 6.227321 3.355911 4.121969 36 H 2.450494 7.242860 10.613647 6.055388 6.833740 37 H 4.426246 8.734627 11.373317 6.590920 7.275881 38 H 6.774120 10.818155 12.696049 8.001208 8.788950 39 H 7.122382 9.764955 9.777220 5.820637 7.467488 40 H 4.923668 7.381780 7.984312 3.644882 5.616374 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869628 4.505945 2.593898 5.987967 6.142125 43 H 7.358562 2.554592 4.508891 5.765124 5.469809 44 H 4.161948 2.314434 6.137409 3.360147 2.074141 45 H 3.484484 3.837615 6.773776 2.732960 2.039983 46 H 4.214183 4.653049 5.476692 2.616753 5.173927 47 H 3.468723 4.393655 6.576749 3.938783 5.960585 48 H 4.611238 3.474206 4.883688 3.353699 5.265763 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417714 6.414123 0.000000 9 N 9.165442 11.236675 7.634363 0.000000 10 C 1.321554 1.358127 5.708943 9.921056 0.000000 11 C 2.204493 1.320416 5.658965 11.327870 2.085245 12 C 2.429163 3.602034 3.377885 10.060014 3.468596 13 C 3.304731 4.413362 2.976943 10.026382 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738568 6.934629 3.173102 10.363789 6.782666 16 C 4.688476 6.419887 1.304078 8.895241 5.961911 17 C 5.991106 8.019427 2.306489 7.761470 7.307835 18 C 5.207073 7.343680 1.378452 6.864030 6.510029 19 C 8.227781 10.359712 6.488553 1.162767 9.069232 20 C 5.596132 7.837615 2.462670 5.394484 6.811137 21 C 6.499781 8.758640 3.732145 4.832547 7.670007 22 C 7.229049 9.479597 4.877443 3.510003 8.287631 23 C 7.167870 9.369235 5.090806 2.592461 8.130395 24 C 6.354209 8.509217 4.251783 3.512689 7.318652 25 C 5.518027 7.705761 2.870708 4.835513 6.619340 26 C 4.054988 4.392936 4.434673 11.366149 4.686273 27 C 4.436883 4.494137 5.194003 11.538949 4.815106 28 C 5.530647 5.086084 6.543593 12.854685 5.677278 29 C 6.223364 5.561150 7.216237 13.942405 6.358501 30 C 5.958093 5.475225 6.695391 13.809963 6.260970 31 C 4.942633 4.912752 5.369342 12.587753 5.475563 32 H 2.100226 2.150186 6.322113 9.609702 1.081661 33 H 3.233278 2.147509 6.161330 12.277491 3.145338 34 H 3.209969 4.980003 1.939925 8.177889 4.338834 35 H 5.084198 6.145840 3.322881 10.951374 6.147521 36 H 6.857947 8.908125 3.349940 7.715726 8.158527 37 H 6.858474 9.077679 4.072220 5.636126 8.055336 38 H 8.055226 10.287875 5.836289 3.489895 9.081711 39 H 6.624945 8.659532 4.892234 3.495315 7.467049 40 H 5.117260 7.194044 2.523071 5.650477 6.195170 41 H 4.219176 4.538847 4.937980 10.732926 4.603423 42 H 7.173545 6.291082 8.289605 14.944954 7.188432 43 H 6.753645 6.154184 7.454869 14.720711 7.032656 44 H 3.256411 3.964567 4.097183 10.995523 4.117108 45 H 2.506689 4.183898 2.765152 9.239662 3.738894 46 H 5.634499 6.952881 2.992060 9.638437 6.658672 47 H 6.632910 7.925447 3.468263 10.536387 7.740584 48 H 6.093638 6.953551 4.180969 11.328258 6.997045 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546126 1.566520 0.000000 15 C 5.893462 3.919560 2.562853 1.534376 0.000000 16 C 5.448729 2.969397 2.523560 1.504088 2.481461 17 C 7.208059 4.788191 4.820247 3.915466 4.674636 18 C 6.664431 4.388021 4.275554 3.671817 4.348055 19 C 10.364834 8.981349 8.941567 8.924032 9.262679 20 C 7.375864 5.370803 5.290336 4.935095 5.478714 21 C 8.362483 6.411702 6.534271 6.147636 6.770245 22 C 9.241447 7.494058 7.602565 7.346156 7.885111 23 C 9.245734 7.690039 7.640428 7.546369 7.933473 24 C 8.361096 6.846767 6.609613 6.600958 6.870155 25 C 7.384954 5.646623 5.353170 5.238643 5.560291 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722362 3.583840 2.533580 3.623594 3.667087 28 C 4.395223 4.725832 3.809248 4.771640 4.660696 29 C 4.718085 5.085876 4.353233 5.125938 5.099412 30 C 4.397961 4.398237 3.851348 4.424174 4.640328 31 C 3.703088 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626673 7.632719 33 H 1.081136 2.864008 3.581318 4.878673 5.915726 34 H 4.348753 2.649791 1.923947 2.490865 3.089816 35 H 4.926144 2.741776 2.169480 1.093748 2.155305 36 H 8.127587 5.746484 5.879531 4.951717 5.673784 37 H 8.603201 6.560236 6.823140 6.313150 7.049163 38 H 10.077601 8.354373 8.563937 8.277706 8.864931 39 H 8.611782 7.306273 6.952678 7.077453 7.211581 40 H 6.836899 5.159923 4.636906 4.613515 4.786623 41 H 3.993234 3.821020 2.723372 3.863665 3.820095 42 H 5.551337 6.133884 5.437069 6.177026 6.063773 43 H 5.053274 5.079349 4.700523 5.098659 5.352886 44 H 2.733066 1.091520 2.188689 2.822061 4.231916 45 H 3.303838 1.091503 2.178040 2.727097 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829618 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030342 2.503245 3.718615 1.402686 22 C 5.979350 4.407666 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160212 3.763019 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309391 6.772737 27 C 4.874935 7.242071 6.561823 10.547113 7.381996 28 C 6.129811 8.534527 7.914649 11.883446 8.762107 29 C 6.579098 8.991442 8.559317 12.931482 9.557758 30 C 5.873345 8.218714 7.969339 12.748238 9.103310 31 C 4.531328 6.856556 6.616185 11.505545 7.773930 32 H 6.741471 7.896106 7.011007 8.851131 7.099584 33 H 5.736690 7.635855 7.223043 11.285531 8.081085 34 H 2.449661 4.201275 3.186523 7.115450 3.795531 35 H 2.118944 4.261421 4.332147 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939325 37 H 4.829309 2.743813 2.729643 4.584178 2.162436 38 H 6.867833 5.072258 4.649486 2.673232 3.408407 39 H 6.186183 5.882604 4.633901 2.675541 3.408173 40 H 3.780172 4.032273 2.685528 4.595044 2.151185 41 H 4.892384 7.140803 6.284265 9.784102 6.917898 42 H 7.643608 10.058285 9.635942 13.949752 10.628322 43 H 6.517762 8.777421 8.669675 13.640835 9.878353 44 H 3.392250 5.150908 5.019929 9.901022 6.141742 45 H 2.548462 3.918954 3.537078 8.146963 4.487900 46 H 2.767503 4.802514 4.192127 8.574539 5.087127 47 H 2.691464 4.483703 4.393809 9.427069 5.577744 48 H 3.436175 5.707916 5.404761 10.243036 6.527614 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414393 2.789167 2.412382 1.386265 0.000000 26 C 8.043746 9.087575 9.047078 7.939974 6.727482 27 C 8.712165 9.622847 9.383100 8.162994 7.075862 28 C 10.095542 11.006754 10.743108 9.501242 8.437979 29 C 10.854748 11.865677 11.728573 10.541298 9.396675 30 C 10.334813 11.445424 11.470921 10.378053 9.144912 31 C 8.979963 10.114082 10.200400 9.159564 7.895170 32 H 7.863298 8.312588 8.054123 7.301015 6.793753 33 H 9.097829 10.059933 10.117554 9.212683 8.157587 34 H 5.122249 6.015268 5.862925 4.746624 3.557297 35 H 6.804024 8.074541 8.405270 7.547478 6.171938 36 H 2.933080 4.252949 5.274958 5.285599 4.288887 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873344 3.396011 2.143900 1.084200 41 H 8.265576 9.061635 8.690709 7.419047 6.433198 42 H 11.932239 12.932263 12.766455 11.558652 10.435706 43 H 11.063370 12.226212 12.334882 11.287909 10.022097 44 H 7.104940 8.264810 8.581040 7.804122 6.566935 45 H 5.426172 6.531061 6.836346 6.118641 4.925794 46 H 6.444853 7.430753 7.308473 6.149052 4.919379 47 H 6.777232 7.931291 8.083854 7.116004 5.805109 48 H 7.833634 8.935942 8.936124 7.822021 6.540081 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657093 6.495062 7.264930 7.268815 33 H 3.143994 3.636058 4.050596 4.069357 3.624407 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041124 4.999207 5.054951 4.101715 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343122 9.152558 10.522703 11.167998 10.523689 38 H 10.065133 10.645797 12.031866 12.861344 12.395039 39 H 8.165840 8.204599 9.489105 10.621747 10.600045 40 H 5.909426 6.141747 7.481179 8.488825 8.328913 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980156 4.918409 4.974902 4.042820 45 H 3.462138 4.492181 5.717541 6.138476 5.431928 46 H 3.323526 3.655203 4.737283 5.442459 5.225138 47 H 4.009436 4.729170 5.642463 5.963499 5.409580 48 H 2.667163 3.192818 3.930587 4.238960 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969697 4.928080 0.000000 35 H 2.830114 7.123369 4.804316 3.491884 0.000000 36 H 7.853702 8.695367 8.562222 5.242911 5.204744 37 H 9.145825 8.313589 9.276345 5.649064 6.816207 38 H 11.047831 9.062206 10.901369 7.037921 8.943677 39 H 9.458303 7.363516 9.485089 5.033705 8.086492 40 H 7.138330 6.440846 7.567528 2.774419 5.629775 41 H 3.369232 5.303944 4.179160 3.168277 4.521701 42 H 3.390745 8.052898 4.836581 6.932971 6.062353 43 H 2.135914 8.060542 4.146371 6.558652 4.573268 44 H 2.800119 5.152982 2.699876 3.637905 2.572081 45 H 4.103607 4.586086 3.797629 2.551769 3.016614 46 H 4.248946 7.402229 6.237017 2.666759 3.062500 47 H 4.430938 8.585878 6.843244 3.901290 2.516598 48 H 3.068132 7.892720 5.739311 3.759900 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315561 0.000000 38 H 4.714736 2.458859 0.000000 39 H 6.299517 4.958348 4.303132 0.000000 40 H 4.759597 4.299011 4.958040 2.474655 0.000000 41 H 8.217822 8.816868 10.106225 7.358980 5.454630 42 H 11.094028 12.251244 13.933197 11.597879 9.507627 43 H 9.722778 11.168870 13.144524 11.562277 9.247827 44 H 6.042593 7.113432 9.072120 8.320224 6.123757 45 H 4.824918 5.522173 7.348666 6.693015 4.614271 46 H 5.813768 6.882156 8.457148 6.374409 4.037663 47 H 5.373987 6.966352 8.862328 7.533062 5.145585 48 H 6.703996 8.113986 9.926099 8.087182 5.701106 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974716 4.522594 0.000000 45 H 4.568104 7.197552 6.081196 1.773212 0.000000 46 H 3.496103 6.397840 6.060028 4.768068 4.402620 47 H 4.898593 6.877923 5.989141 4.920127 4.819581 48 H 3.556903 5.136203 4.548391 4.419693 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2719721164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000004 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2576 2531. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000110 -0.000000722 -0.000000626 2 9 0.000000046 -0.000000001 -0.000000051 3 9 0.000000796 0.000001211 0.000000472 4 8 0.000000147 0.000000276 0.000000202 5 7 -0.000000387 0.000000192 0.000000552 6 7 -0.000000513 0.000000200 0.000000630 7 7 -0.000000540 0.000000615 0.000001026 8 7 0.000000069 -0.000000287 -0.000000269 9 7 -0.000000343 -0.000000389 -0.000000102 10 6 -0.000000664 0.000000435 0.000000978 11 6 -0.000000472 0.000000379 0.000000781 12 6 -0.000000320 -0.000000020 0.000000261 13 6 0.000000118 0.000000158 0.000000063 14 6 0.000000167 -0.000000116 -0.000000297 15 6 0.000000648 0.000000043 -0.000000504 16 6 0.000000094 -0.000000366 -0.000000412 17 6 -0.000000281 -0.000000948 -0.000000625 18 6 -0.000000116 -0.000000506 -0.000000506 19 6 -0.000000171 -0.000000516 -0.000000036 20 6 -0.000000207 -0.000000566 -0.000000319 21 6 -0.000000376 -0.000000690 -0.000000401 22 6 -0.000000537 -0.000000750 -0.000000294 23 6 -0.000000324 -0.000000426 -0.000000249 24 6 0.000000008 -0.000000187 -0.000000284 25 6 -0.000000041 -0.000000344 -0.000000278 26 6 0.000000254 0.000000384 0.000000145 27 6 0.000000461 0.000000694 0.000000251 28 6 0.000000587 0.000000921 0.000000360 29 6 0.000000548 0.000000843 0.000000308 30 6 0.000000388 0.000000523 0.000000148 31 6 0.000000238 0.000000292 0.000000097 32 1 -0.000000713 0.000000543 0.000001131 33 1 -0.000000389 0.000000404 0.000000710 34 1 0.000000131 0.000000129 -0.000000065 35 1 0.000000110 -0.000000304 -0.000000397 36 1 -0.000000327 -0.000001122 -0.000000759 37 1 -0.000000524 -0.000001021 -0.000000498 38 1 -0.000000609 -0.000000968 -0.000000360 39 1 0.000000135 0.000000011 -0.000000066 40 1 0.000000182 -0.000000023 -0.000000192 41 1 0.000000490 0.000000758 0.000000296 42 1 0.000000680 0.000001018 0.000000373 43 1 0.000000337 0.000000447 0.000000132 44 1 -0.000000356 -0.000000147 0.000000189 45 1 -0.000000385 -0.000000183 0.000000138 46 1 0.000000675 0.000000123 -0.000000435 47 1 0.000000668 -0.000000169 -0.000000755 48 1 0.000000724 0.000000171 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000483 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 0.000000026 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 4.18D-11 DEPred=-9.11D-12 R=-4.59D+00 Trust test=-4.59D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00225 0.00238 0.00301 0.00357 0.00670 Eigenvalues --- 0.00813 0.00965 0.01406 0.01561 0.01632 Eigenvalues --- 0.01795 0.01876 0.02026 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02167 0.02175 0.02186 Eigenvalues --- 0.02196 0.02203 0.02209 0.02227 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02273 0.02387 Eigenvalues --- 0.02438 0.02479 0.02950 0.03145 0.04467 Eigenvalues --- 0.04701 0.04882 0.05169 0.05392 0.05555 Eigenvalues --- 0.05604 0.05975 0.06508 0.06736 0.07308 Eigenvalues --- 0.07340 0.08313 0.08864 0.09683 0.12579 Eigenvalues --- 0.14970 0.15343 0.15853 0.15926 0.15977 Eigenvalues --- 0.15987 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16015 0.16108 0.16146 0.16862 0.18809 Eigenvalues --- 0.19107 0.19781 0.21089 0.21843 0.22061 Eigenvalues --- 0.22294 0.22775 0.23010 0.23453 0.23709 Eigenvalues --- 0.24009 0.24408 0.24789 0.24883 0.24925 Eigenvalues --- 0.25095 0.25118 0.25307 0.25853 0.26674 Eigenvalues --- 0.27893 0.29212 0.30067 0.30398 0.31359 Eigenvalues --- 0.32863 0.33353 0.33867 0.34453 0.34530 Eigenvalues --- 0.34611 0.34700 0.34815 0.35082 0.35335 Eigenvalues --- 0.35416 0.35470 0.35483 0.35494 0.35517 Eigenvalues --- 0.35696 0.35985 0.36003 0.36264 0.36491 Eigenvalues --- 0.38606 0.39818 0.41246 0.42162 0.42373 Eigenvalues --- 0.43214 0.44380 0.45398 0.45835 0.46536 Eigenvalues --- 0.46798 0.46929 0.47266 0.47701 0.47800 Eigenvalues --- 0.48073 0.48251 0.49646 0.50680 0.51758 Eigenvalues --- 0.52531 0.53504 0.54495 0.56009 0.59207 Eigenvalues --- 0.62997 0.66895 1.26119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.15260957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25414333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.245716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976560 6.690076 2 9 0 -2.017276 10.804805 2.789889 3 9 0 2.371013 9.380273 -0.060159 4 8 0 1.086113 8.435271 4.457242 5 7 0 1.114038 11.201015 5.099611 6 7 0 2.097950 10.929548 5.983436 7 7 0 2.721428 12.601907 4.591103 8 7 0 -0.484288 7.381159 6.490651 9 7 0 3.759690 4.203448 11.983765 10 6 0 3.035322 11.794279 5.636912 11 6 0 1.504546 12.195394 4.278943 12 6 0 -0.112845 10.439033 5.104450 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348772 8.336831 4.372333 15 6 0 -1.355685 7.109372 3.451679 16 6 0 -1.468507 7.891453 5.803969 17 6 0 -2.181131 7.280772 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978830 4.687709 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106630 6.377042 10.065284 22 6 0 0.822417 5.801240 10.916236 23 6 0 2.016671 5.281571 10.396191 24 6 0 2.265165 5.349590 9.018679 25 6 0 1.326802 5.924762 8.175836 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176787 9.302220 1.959864 28 6 0 1.284512 9.731899 0.645654 29 6 0 0.311472 10.509839 0.036799 30 6 0 -0.808047 10.865457 0.782489 31 6 0 -0.913193 10.435051 2.095242 32 1 0 3.978299 11.847473 6.164127 33 1 0 0.877817 12.587131 3.489888 34 1 0 0.930480 8.013150 5.323460 35 1 0 -2.212016 8.965307 4.135450 36 1 0 -2.731222 7.072865 8.956079 37 1 0 -1.014796 6.796882 10.485661 38 1 0 0.635282 5.758262 11.983828 39 1 0 3.189842 4.949259 8.616829 40 1 0 1.514936 5.971717 7.109117 41 1 0 1.957082 8.698091 2.405426 42 1 0 0.430829 10.827305 -0.992944 43 1 0 -1.601442 11.471650 0.359181 44 1 0 -0.937902 11.093215 4.816802 45 1 0 -0.267780 10.114799 6.135103 46 1 0 -0.468135 6.498719 3.631732 47 1 0 -2.243980 6.499167 3.635059 48 1 0 -1.360437 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435521 3.911129 5.614117 2.839499 0.000000 6 N 5.901497 5.210508 6.244986 3.094268 1.350156 7 N 7.622769 5.378593 5.668858 4.478060 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368174 9 N 9.351332 12.707424 13.182718 9.039076 10.166465 10 C 7.187354 5.883311 6.222969 4.058814 2.081342 11 C 6.600504 4.068692 5.244376 3.787532 1.347137 12 C 4.086385 3.019576 5.827839 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717674 3.812073 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256626 17 C 1.715562 6.333320 9.534108 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328091 19 C 8.191613 11.589317 12.279612 8.003522 9.164545 20 C 3.984008 7.639902 9.493463 4.770419 6.039047 21 C 4.701755 8.728519 10.848166 6.091722 7.029841 22 C 6.076025 9.956759 11.648557 6.980420 7.942024 23 C 6.766863 10.229109 11.236555 6.788437 7.994268 24 C 6.296974 9.321829 9.933927 5.631900 7.136061 25 C 4.981517 8.000383 8.992361 4.493165 6.111242 26 C 5.262795 2.376571 3.625742 2.356062 3.029706 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920044 2.344263 3.608636 4.795567 4.737569 31 C 5.599675 1.355821 4.067471 3.684480 3.704403 32 H 7.964631 6.958417 6.885649 4.787621 3.123314 33 H 6.800487 3.471059 5.011627 4.268149 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613646 6.055388 6.833740 37 H 4.426248 8.734605 11.373299 6.590900 7.275840 38 H 6.774121 10.818142 12.696037 8.001195 8.788926 39 H 7.122380 9.764975 9.777243 5.820663 7.467546 40 H 4.923664 7.381802 7.984337 3.644918 5.616439 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869625 4.505945 2.593898 5.987967 6.142122 43 H 7.358558 2.554592 4.508891 5.765124 5.469804 44 H 4.161936 2.314435 6.137414 3.360147 2.074141 45 H 3.484480 3.837617 6.773776 2.732958 2.039984 46 H 4.214186 4.653054 5.476694 2.616751 5.173928 47 H 3.468732 4.393658 6.576745 3.938781 5.960585 48 H 4.611244 3.474213 4.883681 3.353693 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165465 11.236706 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921087 0.000000 11 C 2.204493 1.320416 5.658972 11.327893 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468596 13 C 3.304729 4.413363 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934629 3.173098 10.363781 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961915 17 C 5.991111 8.019428 2.306489 7.761469 7.307840 18 C 5.207082 7.343687 1.378452 6.864030 6.510039 19 C 8.227803 10.359740 6.488553 1.162767 9.069262 20 C 5.596146 7.837629 2.462670 5.394484 6.811154 21 C 6.499766 8.758625 3.732141 4.832547 7.669993 22 C 7.229042 9.479590 4.877441 3.510004 8.287625 23 C 7.167890 9.369260 5.090806 2.592462 8.130421 24 C 6.354258 8.509271 4.251786 3.512689 7.318709 25 C 5.518077 7.705813 2.870712 4.835513 6.619396 26 C 4.054982 4.392933 4.434674 11.366153 4.686267 27 C 4.436876 4.494137 5.194003 11.538954 4.815100 28 C 5.530638 5.086083 6.543594 12.854690 5.677270 29 C 6.223355 5.561144 7.216237 13.942409 6.358491 30 C 5.958085 5.475217 6.695392 13.809967 6.260960 31 C 4.942627 4.912744 5.369342 12.587756 5.475554 32 H 2.100226 2.150186 6.322125 9.609740 1.081661 33 H 3.233278 2.147509 6.161335 12.277511 3.145338 34 H 3.209973 4.980013 1.939927 8.177892 4.338842 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857952 8.908126 3.349940 7.715723 8.158533 37 H 6.858435 9.077636 4.072213 5.636127 8.055296 38 H 8.055203 10.287850 5.836285 3.489896 9.081687 39 H 6.625016 8.659613 4.892239 3.495314 7.467133 40 H 5.117338 7.194124 2.523078 5.650477 6.195255 41 H 4.219170 4.538853 4.937981 10.732931 4.603420 42 H 7.173536 6.291076 8.289605 14.944958 7.188422 43 H 6.753637 6.154173 7.454869 14.720715 7.032646 44 H 3.256412 3.964566 4.097182 10.995528 4.117108 45 H 2.506690 4.183898 2.765155 9.239667 3.738894 46 H 5.634496 6.952884 2.992052 9.638425 6.658672 47 H 6.632910 7.925448 3.468260 10.536378 7.740584 48 H 6.093631 6.953547 4.180964 11.328249 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969396 2.523560 1.504088 2.481460 17 C 7.208057 4.788187 4.820245 3.915466 4.674638 18 C 6.664435 4.388020 4.275554 3.671817 4.348052 19 C 10.364855 8.981356 8.941570 8.924031 9.262671 20 C 7.375873 5.370805 5.290337 4.935095 5.478709 21 C 8.362466 6.411684 6.534260 6.147632 6.770245 22 C 9.241437 7.494045 7.602557 7.346152 7.885109 23 C 9.245752 7.690044 7.640431 7.546369 7.933466 24 C 8.361140 6.846791 6.609628 6.600960 6.870143 25 C 7.384998 5.646649 5.353186 5.238646 5.560279 26 C 3.315799 2.517401 1.524938 2.537701 2.999465 27 C 3.722366 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771638 4.660694 29 C 4.718083 5.085877 4.353233 5.125937 5.099412 30 C 4.397956 4.398237 3.851348 4.424174 4.640330 31 C 3.703082 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632717 33 H 1.081136 2.864008 3.581321 4.878673 5.915728 34 H 4.348762 2.649793 1.923948 2.490864 3.089811 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127584 5.746480 5.879530 4.951717 5.673786 37 H 8.603159 6.560199 6.823118 6.313142 7.049166 38 H 10.077576 8.354350 8.563923 8.277702 8.864931 39 H 8.611849 7.306310 6.952702 7.077458 7.211566 40 H 6.836968 5.159968 4.636936 4.613521 4.786604 41 H 3.993241 3.821021 2.723372 3.863664 3.820092 42 H 5.551336 6.133885 5.437069 6.177025 6.063773 43 H 5.053266 5.079350 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173356 46 H 6.063204 4.221516 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874934 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883450 8.762108 29 C 6.579097 8.991441 8.559317 12.931486 9.557758 30 C 5.873344 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741477 7.896113 7.011020 8.851167 7.099604 33 H 5.736689 7.635849 7.223044 11.285550 8.081092 34 H 2.449661 4.201275 3.186523 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607070 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162435 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032267 2.685527 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784107 6.917899 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517761 8.777419 8.669674 13.640839 9.878353 44 H 3.392245 5.150899 5.019924 9.901025 6.141740 45 H 2.548463 3.918951 3.537077 8.146967 4.487901 46 H 2.767501 4.802512 4.192121 8.574527 5.087119 47 H 2.691466 4.483707 4.393809 9.427061 5.577741 48 H 3.436175 5.707918 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087567 9.047081 7.939988 6.727497 27 C 8.712156 9.622839 9.383103 8.163009 7.075877 28 C 10.095532 11.006747 10.743111 9.501256 8.437993 29 C 10.854738 11.865670 11.728576 10.541312 9.396689 30 C 10.334803 11.445416 11.470924 10.378066 9.144925 31 C 8.979953 10.114074 10.200403 9.159577 7.895183 32 H 7.863287 8.312585 8.054155 7.301081 6.793814 33 H 9.097811 10.059922 10.117569 9.212722 8.157626 34 H 5.122240 6.015261 5.862928 4.746638 3.557315 35 H 6.804021 8.074538 8.405271 7.547482 6.171942 36 H 2.933086 4.252952 5.274955 5.285592 4.288879 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061628 8.690712 7.419062 6.433214 42 H 11.932230 12.932256 12.766458 11.558665 10.435719 43 H 11.063360 12.226204 12.334885 11.287921 10.022110 44 H 7.104918 8.264794 8.581042 7.804142 6.566956 45 H 5.426151 6.531046 6.836350 6.118663 4.925820 46 H 6.444850 7.430747 7.308462 6.149034 4.919361 47 H 6.777239 7.931295 8.083847 7.115987 5.805091 48 H 7.833632 8.935938 8.936115 7.822009 6.540069 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657085 6.495051 7.264918 7.268803 33 H 3.143998 3.636069 4.050607 4.069363 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999204 5.054949 4.101713 36 H 7.302307 8.318027 9.605193 10.031168 9.213573 37 H 8.343101 9.152538 10.522683 11.167978 10.523668 38 H 10.065120 10.645784 12.031853 12.861331 12.395025 39 H 8.165864 8.204623 9.489129 10.621769 10.600066 40 H 5.909453 6.141775 7.481204 8.488849 8.328936 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323529 3.655205 4.737286 5.442463 5.225144 47 H 4.009435 4.729167 5.642459 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436906 4.969703 4.928089 0.000000 35 H 2.830113 7.123371 4.804313 3.491884 0.000000 36 H 7.853700 8.695376 8.562215 5.242912 5.204745 37 H 9.145804 8.313550 9.276303 5.649046 6.816200 38 H 11.047817 9.062184 10.901343 7.037909 8.943673 39 H 9.458325 7.363611 9.485150 5.033728 8.086499 40 H 7.138355 6.440937 7.567591 2.774456 5.629783 41 H 3.369232 5.303937 4.179174 3.168277 4.521699 42 H 3.390745 8.052884 4.836586 6.932970 6.062350 43 H 2.135914 8.060530 4.146366 6.558652 4.573266 44 H 2.800122 5.152982 2.699874 3.637906 2.572081 45 H 4.103608 4.586087 3.797628 2.551769 3.016621 46 H 4.248951 7.402227 6.237023 2.666753 3.062500 47 H 4.430938 8.585878 6.843244 3.901287 2.516596 48 H 3.068135 7.892712 5.739313 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315580 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299508 4.958348 4.303132 0.000000 40 H 4.759586 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816850 10.106213 7.359006 5.454660 42 H 11.094027 12.251224 13.933184 11.597901 9.507650 43 H 9.722776 11.168849 13.144510 11.562298 9.247849 44 H 6.042584 7.113392 9.072094 8.320257 6.123795 45 H 4.824916 5.522133 7.348641 6.693050 4.614316 46 H 5.813766 6.882157 8.457146 6.374388 4.037637 47 H 5.373991 6.966367 8.862338 7.533038 5.145555 48 H 6.703998 8.113987 9.926098 8.087166 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081199 1.773211 0.000000 46 H 3.496103 6.397845 6.060034 4.768067 4.402618 47 H 4.898590 6.877920 5.989142 4.920125 4.819583 48 H 3.556894 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716661097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2863 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2522 512. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000000790 -0.000000615 2 9 0.000000027 0.000000007 -0.000000023 3 9 0.000000748 0.000001236 0.000000503 4 8 0.000000145 0.000000298 0.000000174 5 7 -0.000000406 0.000000017 0.000000644 6 7 -0.000000608 0.000000332 0.000000576 7 7 -0.000000457 0.000000481 0.000001125 8 7 0.000000047 -0.000000295 -0.000000380 9 7 -0.000000366 -0.000000380 -0.000000119 10 6 -0.000000578 0.000000524 0.000000926 11 6 -0.000000495 0.000000458 0.000000802 12 6 -0.000000214 0.000000061 0.000000238 13 6 0.000000117 0.000000023 0.000000028 14 6 0.000000232 -0.000000080 -0.000000306 15 6 0.000000589 0.000000003 -0.000000503 16 6 0.000000052 -0.000000439 -0.000000376 17 6 -0.000000276 -0.000000870 -0.000000564 18 6 -0.000000154 -0.000000525 -0.000000517 19 6 -0.000000309 -0.000000422 -0.000000156 20 6 -0.000000175 -0.000000543 -0.000000316 21 6 -0.000000389 -0.000000810 -0.000000357 22 6 -0.000000455 -0.000000757 -0.000000367 23 6 -0.000000221 -0.000000486 -0.000000202 24 6 -0.000000010 -0.000000226 -0.000000099 25 6 0.000000002 -0.000000231 -0.000000277 26 6 0.000000238 0.000000401 0.000000108 27 6 0.000000442 0.000000697 0.000000271 28 6 0.000000668 0.000000890 0.000000304 29 6 0.000000548 0.000000852 0.000000317 30 6 0.000000366 0.000000522 0.000000177 31 6 0.000000262 0.000000259 0.000000069 32 1 -0.000000737 0.000000536 0.000001123 33 1 -0.000000429 0.000000427 0.000000674 34 1 0.000000128 0.000000154 -0.000000029 35 1 0.000000150 -0.000000259 -0.000000363 36 1 -0.000000338 -0.000001080 -0.000000749 37 1 -0.000000543 -0.000001026 -0.000000506 38 1 -0.000000614 -0.000000964 -0.000000384 39 1 0.000000108 0.000000024 -0.000000082 40 1 0.000000184 -0.000000043 -0.000000208 41 1 0.000000487 0.000000768 0.000000307 42 1 0.000000686 0.000001023 0.000000367 43 1 0.000000338 0.000000449 0.000000125 44 1 -0.000000367 -0.000000122 0.000000173 45 1 -0.000000407 -0.000000233 0.000000136 46 1 0.000000668 0.000000141 -0.000000451 47 1 0.000000674 -0.000000177 -0.000000754 48 1 0.000000718 0.000000170 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000021 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 83 DE= -5.78D-11 DEPred=-6.25D-12 R= 9.25D+00 Trust test= 9.25D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00206 0.00244 0.00301 0.00357 0.00668 Eigenvalues --- 0.00812 0.00965 0.01406 0.01560 0.01630 Eigenvalues --- 0.01795 0.01875 0.02026 0.02061 0.02068 Eigenvalues --- 0.02129 0.02141 0.02170 0.02175 0.02186 Eigenvalues --- 0.02196 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02254 0.02268 0.02272 0.02387 Eigenvalues --- 0.02442 0.02479 0.02952 0.03149 0.04458 Eigenvalues --- 0.04707 0.04852 0.05180 0.05406 0.05559 Eigenvalues --- 0.05606 0.05987 0.06508 0.06748 0.07287 Eigenvalues --- 0.07351 0.08313 0.08873 0.09675 0.12592 Eigenvalues --- 0.15065 0.15374 0.15866 0.15929 0.15963 Eigenvalues --- 0.15985 0.15999 0.16003 0.16007 0.16013 Eigenvalues --- 0.16014 0.16110 0.16147 0.16856 0.18836 Eigenvalues --- 0.19126 0.19732 0.21099 0.21935 0.22085 Eigenvalues --- 0.22279 0.22875 0.23011 0.23466 0.23716 Eigenvalues --- 0.24008 0.24290 0.24781 0.24886 0.24927 Eigenvalues --- 0.25095 0.25120 0.25302 0.25846 0.26628 Eigenvalues --- 0.27906 0.29236 0.30062 0.30396 0.31441 Eigenvalues --- 0.32852 0.33323 0.33948 0.34458 0.34529 Eigenvalues --- 0.34615 0.34702 0.34817 0.35091 0.35334 Eigenvalues --- 0.35416 0.35470 0.35484 0.35493 0.35514 Eigenvalues --- 0.35697 0.35992 0.36023 0.36280 0.36503 Eigenvalues --- 0.38592 0.39837 0.41275 0.42201 0.42398 Eigenvalues --- 0.43216 0.44366 0.45402 0.45861 0.46519 Eigenvalues --- 0.46777 0.46924 0.47377 0.47739 0.47778 Eigenvalues --- 0.48068 0.48260 0.49669 0.50795 0.51916 Eigenvalues --- 0.52504 0.53528 0.54509 0.56061 0.59229 Eigenvalues --- 0.63163 0.67055 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.20823022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06443844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 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2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.322422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017277 10.804808 2.789889 3 9 0 2.371009 9.380270 -0.060161 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114043 11.201010 5.099612 6 7 0 2.097950 10.929540 5.983441 7 7 0 2.721440 12.601894 4.591107 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759695 4.203461 11.983766 10 6 0 3.035328 11.794266 5.636918 11 6 0 1.504557 12.195386 4.278944 12 6 0 -0.112843 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348775 8.336833 4.372333 15 6 0 -1.355692 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280769 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978835 4.687720 11.271181 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106638 6.377028 10.065282 22 6 0 0.822411 5.801228 10.916234 23 6 0 2.016674 5.281578 10.396191 24 6 0 2.265175 5.349613 9.018681 25 6 0 1.326811 5.924782 8.175839 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302217 1.959862 28 6 0 1.284509 9.731897 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095242 32 1 0 3.978303 11.847457 6.164136 33 1 0 0.877832 12.587124 3.489887 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965311 4.135452 36 1 0 -2.731225 7.072861 8.956077 37 1 0 -1.014811 6.796853 10.485657 38 1 0 0.635269 5.758238 11.983824 39 1 0 3.189859 4.949296 8.616833 40 1 0 1.514951 5.971749 7.109121 41 1 0 1.957078 8.698088 2.405424 42 1 0 0.430826 10.827305 -0.992945 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937898 11.093219 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468142 6.498720 3.631729 47 1 0 -2.243987 6.499171 3.635059 48 1 0 -1.360445 7.415300 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911133 5.614118 2.839497 0.000000 6 N 5.901497 5.210511 6.244992 3.094268 1.350156 7 N 7.622773 5.378600 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368169 9 N 9.351333 12.707422 13.182716 9.039073 10.166453 10 C 7.187355 5.883316 6.222974 4.058811 2.081342 11 C 6.600510 4.068698 5.244374 3.787528 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279610 8.003519 9.164533 20 C 3.984008 7.639901 9.493463 4.770418 6.039041 21 C 4.701755 8.728523 10.848170 6.091726 7.029847 22 C 6.076025 9.956762 11.648560 6.980423 7.942026 23 C 6.766864 10.229108 11.236554 6.788435 7.994258 24 C 6.296975 9.321823 9.933921 5.631892 7.136040 25 C 4.981518 8.000377 8.992355 4.493156 6.111222 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645132 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964630 6.958422 6.885658 4.787619 3.123314 33 H 6.800496 3.471067 5.011620 4.268144 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200978 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833742 37 H 4.426247 8.734614 11.373307 6.590909 7.275857 38 H 6.774120 10.818147 12.696043 8.001201 8.788935 39 H 7.122381 9.764965 9.777233 5.820651 7.467515 40 H 4.923666 7.381792 7.984326 3.644901 5.616407 41 H 6.563625 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505946 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161945 2.314434 6.137411 3.360147 2.074142 45 H 3.484483 3.837615 6.773776 2.732959 2.039983 46 H 4.214183 4.653053 5.476693 2.616752 5.173927 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474210 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414126 0.000000 9 N 9.165449 11.236684 7.634363 0.000000 10 C 1.321554 1.358126 5.708946 9.921065 0.000000 11 C 2.204493 1.320416 5.658968 11.327877 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304730 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724803 15 C 5.738565 6.934629 3.173100 10.363785 6.782665 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991109 8.019429 2.306489 7.761470 7.307837 18 C 5.207076 7.343682 1.378452 6.864030 6.510032 19 C 8.227787 10.359720 6.488553 1.162767 9.069241 20 C 5.596136 7.837619 2.462670 5.394484 6.811142 21 C 6.499769 8.758628 3.732143 4.832547 7.669995 22 C 7.229041 9.479588 4.877442 3.510003 8.287622 23 C 7.167876 9.369243 5.090806 2.592462 8.130402 24 C 6.354230 8.509240 4.251785 3.512689 7.318676 25 C 5.518050 7.705785 2.870711 4.835513 6.619365 26 C 4.054986 4.392936 4.434673 11.366151 4.686271 27 C 4.436881 4.494138 5.194003 11.538952 4.815105 28 C 5.530644 5.086086 6.543593 12.854688 5.677277 29 C 6.223361 5.561150 7.216237 13.942407 6.358499 30 C 5.958091 5.475224 6.695391 13.809965 6.260968 31 C 4.942631 4.912750 5.369342 12.587754 5.475561 32 H 2.100226 2.150186 6.322115 9.609712 1.081661 33 H 3.233278 2.147509 6.161332 12.277497 3.145338 34 H 3.209969 4.980006 1.939926 8.177890 4.338836 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857950 8.908127 3.349940 7.715725 8.158530 37 H 6.858450 9.077653 4.072216 5.636127 8.055311 38 H 8.055210 10.287857 5.836287 3.489895 9.081692 39 H 6.624978 8.659569 4.892237 3.495314 7.467087 40 H 5.117298 7.194083 2.523075 5.650477 6.195211 41 H 4.219174 4.538850 4.937980 10.732928 4.603422 42 H 7.173542 6.291082 8.289605 14.944956 7.188430 43 H 6.753642 6.154182 7.454869 14.720713 7.032654 44 H 3.256411 3.964567 4.097183 10.995524 4.117109 45 H 2.506689 4.183898 2.765153 9.239663 3.738894 46 H 5.634496 6.952882 2.992055 9.638431 6.658671 47 H 6.632909 7.925447 3.468263 10.536384 7.740584 48 H 6.093633 6.953548 4.180966 11.328254 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208060 4.788191 4.820247 3.915466 4.674636 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364841 8.981352 8.941568 8.924031 9.262675 20 C 7.375867 5.370804 5.290337 4.935095 5.478712 21 C 8.362472 6.411692 6.534265 6.147634 6.770245 22 C 9.241439 7.494050 7.602561 7.346154 7.885110 23 C 9.245740 7.690040 7.640429 7.546369 7.933470 24 C 8.361116 6.846779 6.609621 6.600959 6.870149 25 C 7.384975 5.646637 5.353179 5.238645 5.560285 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660694 29 C 4.718086 5.085876 4.353233 5.125937 5.099411 30 C 4.397961 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581321 4.878675 5.915728 34 H 4.348756 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127588 5.746484 5.879531 4.951717 5.673784 37 H 8.603177 6.560216 6.823128 6.313145 7.049165 38 H 10.077584 8.354360 8.563929 8.277704 8.864931 39 H 8.611814 7.306292 6.952690 7.077456 7.211573 40 H 6.836934 5.159947 4.636922 4.613519 4.786613 41 H 3.993237 3.821020 2.723372 3.863664 3.820093 42 H 5.551339 6.133884 5.437069 6.177025 6.063772 43 H 5.053273 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505546 7.773930 32 H 6.741472 7.896109 7.011011 8.851140 7.099589 33 H 5.736691 7.635855 7.223044 11.285537 8.081088 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743817 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595045 2.151186 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392249 5.150907 5.019928 9.901023 6.141742 45 H 2.548463 3.918955 3.537078 8.146965 4.487901 46 H 2.767502 4.802511 4.192123 8.574532 5.087122 47 H 2.691465 4.483704 4.393809 9.427067 5.577743 48 H 3.436175 5.707916 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087571 9.047080 7.939982 6.727490 27 C 8.712160 9.622843 9.383102 8.163002 7.075871 28 C 10.095537 11.006750 10.743110 9.501249 8.437987 29 C 10.854742 11.865673 11.728574 10.541305 9.396683 30 C 10.334807 11.445419 11.470922 10.378060 9.144919 31 C 8.979957 10.114077 10.200401 9.159571 7.895177 32 H 7.863286 8.312579 8.054132 7.301042 6.793780 33 H 9.097818 10.059925 10.117559 9.212701 8.157606 34 H 5.122244 6.015264 5.862927 4.746631 3.557306 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933083 4.252951 5.274956 5.285595 4.288883 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061631 8.690711 7.419056 6.433207 42 H 11.932234 12.932259 12.766457 11.558659 10.435713 43 H 11.063364 12.226207 12.334883 11.287915 10.022104 44 H 7.104929 8.264802 8.581041 7.804133 6.566947 45 H 5.426161 6.531052 6.836348 6.118652 4.925808 46 H 6.444850 7.430749 7.308467 6.149042 4.919369 47 H 6.777237 7.931294 8.083852 7.115997 5.805101 48 H 7.833633 8.935940 8.936119 7.822014 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495059 7.264927 7.268812 33 H 3.143997 3.636064 4.050602 4.069362 3.624409 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343111 9.152547 10.522692 11.167987 10.523677 38 H 10.065126 10.645790 12.031859 12.861337 12.395031 39 H 8.165853 8.204612 9.489118 10.621759 10.600056 40 H 5.909441 6.141762 7.481193 8.488838 8.328925 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930583 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436905 4.969697 4.928084 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853702 8.695371 8.562221 5.242912 5.204745 37 H 9.145813 8.313563 9.276322 5.649054 6.816203 38 H 11.047823 9.062187 10.901353 7.037914 8.943674 39 H 9.458315 7.363558 9.485118 5.033717 8.086496 40 H 7.138344 6.440889 7.567560 2.774439 5.629780 41 H 3.369232 5.303941 4.179166 3.168277 4.521699 42 H 3.390745 8.052895 4.836585 6.932971 6.062351 43 H 2.135914 8.060539 4.146372 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016617 46 H 4.248950 7.402226 6.237021 2.666755 3.062500 47 H 4.430937 8.585877 6.843245 3.901288 2.516597 48 H 3.068133 7.892714 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315572 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816858 10.106218 7.358994 5.454646 42 H 11.094028 12.251233 13.933190 11.597891 9.507640 43 H 9.722777 11.168859 13.144516 11.562288 9.247839 44 H 6.042592 7.113411 9.072106 8.320241 6.123778 45 H 4.824919 5.522151 7.348652 6.693034 4.614295 46 H 5.813765 6.882155 8.457146 6.374398 4.037649 47 H 5.373988 6.966361 8.862335 7.533051 5.145570 48 H 6.703997 8.113986 9.926098 8.087174 5.701097 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556896 5.136201 4.548393 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718024375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000005 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3501 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2075 974. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000000774 -0.000000616 2 9 0.000000020 -0.000000009 -0.000000055 3 9 0.000000793 0.000001220 0.000000471 4 8 0.000000167 0.000000255 0.000000169 5 7 -0.000000356 0.000000033 0.000000858 6 7 -0.000000667 0.000000294 0.000000377 7 7 -0.000000254 0.000000665 0.000001251 8 7 -0.000000079 -0.000000257 -0.000000395 9 7 -0.000000433 -0.000000343 -0.000000180 10 6 -0.000000682 0.000000480 0.000000897 11 6 -0.000000654 0.000000171 0.000000747 12 6 -0.000000161 0.000000076 0.000000268 13 6 0.000000089 0.000000164 0.000000025 14 6 0.000000193 -0.000000129 -0.000000322 15 6 0.000000614 0.000000011 -0.000000505 16 6 0.000000316 -0.000000454 -0.000000280 17 6 -0.000000284 -0.000000835 -0.000000568 18 6 -0.000000132 -0.000000513 -0.000000635 19 6 -0.000000056 -0.000000577 0.000000061 20 6 -0.000000205 -0.000000562 -0.000000200 21 6 -0.000000408 -0.000000765 -0.000000397 22 6 -0.000000499 -0.000000709 -0.000000355 23 6 -0.000000356 -0.000000426 -0.000000198 24 6 0.000000000 -0.000000236 -0.000000231 25 6 -0.000000007 -0.000000248 -0.000000353 26 6 0.000000272 0.000000366 0.000000145 27 6 0.000000451 0.000000687 0.000000280 28 6 0.000000615 0.000000907 0.000000373 29 6 0.000000557 0.000000852 0.000000279 30 6 0.000000362 0.000000525 0.000000170 31 6 0.000000257 0.000000310 0.000000097 32 1 -0.000000732 0.000000551 0.000001120 33 1 -0.000000456 0.000000477 0.000000610 34 1 0.000000129 0.000000143 -0.000000032 35 1 0.000000126 -0.000000255 -0.000000372 36 1 -0.000000306 -0.000001100 -0.000000755 37 1 -0.000000510 -0.000001002 -0.000000516 38 1 -0.000000588 -0.000000947 -0.000000357 39 1 0.000000132 -0.000000024 -0.000000083 40 1 0.000000157 -0.000000059 -0.000000201 41 1 0.000000492 0.000000767 0.000000296 42 1 0.000000682 0.000001020 0.000000366 43 1 0.000000329 0.000000449 0.000000127 44 1 -0.000000358 -0.000000132 0.000000168 45 1 -0.000000412 -0.000000200 0.000000123 46 1 0.000000667 0.000000142 -0.000000454 47 1 0.000000663 -0.000000179 -0.000000750 48 1 0.000000720 0.000000168 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000054 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 84 DE= 1.64D-11 DEPred=-1.32D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00279 0.00307 0.00373 0.00658 Eigenvalues --- 0.00805 0.00966 0.01421 0.01531 0.01628 Eigenvalues --- 0.01795 0.01876 0.02026 0.02061 0.02068 Eigenvalues --- 0.02129 0.02142 0.02168 0.02176 0.02186 Eigenvalues --- 0.02195 0.02203 0.02209 0.02227 0.02233 Eigenvalues --- 0.02249 0.02253 0.02267 0.02276 0.02387 Eigenvalues --- 0.02438 0.02480 0.02956 0.03146 0.04413 Eigenvalues --- 0.04692 0.04909 0.05168 0.05387 0.05558 Eigenvalues --- 0.05600 0.05973 0.06506 0.06728 0.07259 Eigenvalues --- 0.07306 0.08312 0.08865 0.09649 0.12576 Eigenvalues --- 0.14963 0.15296 0.15852 0.15926 0.15967 Eigenvalues --- 0.15984 0.15999 0.16004 0.16007 0.16013 Eigenvalues --- 0.16014 0.16110 0.16149 0.16870 0.18821 Eigenvalues --- 0.19128 0.19671 0.21071 0.21898 0.22032 Eigenvalues --- 0.22290 0.22830 0.23031 0.23448 0.23711 Eigenvalues --- 0.23980 0.24116 0.24762 0.24880 0.24916 Eigenvalues --- 0.25098 0.25113 0.25292 0.25848 0.26605 Eigenvalues --- 0.27732 0.29233 0.30003 0.30418 0.31232 Eigenvalues --- 0.32789 0.33286 0.33975 0.34448 0.34529 Eigenvalues --- 0.34604 0.34697 0.34817 0.35005 0.35335 Eigenvalues --- 0.35416 0.35465 0.35484 0.35493 0.35514 Eigenvalues --- 0.35694 0.35993 0.36037 0.36286 0.36520 Eigenvalues --- 0.38608 0.39840 0.41300 0.42216 0.42422 Eigenvalues --- 0.43135 0.44337 0.45135 0.45404 0.46540 Eigenvalues --- 0.46744 0.46920 0.47314 0.47693 0.47741 Eigenvalues --- 0.48070 0.48264 0.49567 0.50709 0.51402 Eigenvalues --- 0.52587 0.53530 0.54538 0.56014 0.59167 Eigenvalues --- 0.63210 0.67065 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.34282106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39745039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 -0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96211 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13705 D12 -3.10996 -0.00000 0.00000 -0.00000 -0.00000 -3.10996 D13 0.04028 -0.00000 0.00000 -0.00000 -0.00000 0.04027 D14 -1.57991 0.00000 0.00000 0.00000 0.00000 -1.57991 D15 2.55659 0.00000 0.00000 0.00001 0.00001 2.55659 D16 0.51625 0.00000 0.00000 0.00001 0.00001 0.51626 D17 1.52252 0.00000 0.00000 0.00001 0.00001 1.52253 D18 -0.62416 0.00000 0.00000 0.00001 0.00001 -0.62415 D19 -2.66450 0.00000 0.00000 0.00001 0.00001 -2.66449 D20 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D25 3.13605 -0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12408 -0.00000 0.00000 -0.00001 -0.00001 -3.12408 D28 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D29 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D30 0.90230 -0.00000 0.00000 0.00000 0.00000 0.90230 D31 3.01946 -0.00000 0.00000 0.00000 0.00000 3.01946 D32 -1.15006 0.00000 0.00000 0.00000 0.00000 -1.15006 D33 3.03500 0.00000 0.00000 0.00000 0.00000 3.03500 D34 -1.13103 -0.00000 0.00000 0.00000 0.00000 -1.13102 D35 0.98264 0.00000 0.00000 0.00000 0.00000 0.98264 D36 -1.16069 -0.00000 0.00000 0.00000 0.00000 -1.16069 D37 0.95647 -0.00000 0.00000 0.00000 0.00000 0.95647 D38 3.07013 0.00000 0.00000 0.00000 0.00000 3.07013 D39 -1.04762 -0.00000 0.00000 0.00000 0.00000 -1.04761 D40 1.08221 0.00000 0.00000 0.00000 0.00000 1.08222 D41 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D42 3.12204 0.00000 0.00000 0.00000 0.00000 3.12205 D43 -1.03131 0.00000 0.00000 0.00000 0.00000 -1.03131 D44 1.03235 -0.00000 0.00000 0.00000 0.00000 1.03235 D45 1.01547 -0.00000 0.00000 0.00000 0.00000 1.01548 D46 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D47 -1.07422 -0.00000 0.00000 0.00000 0.00000 -1.07422 D48 -0.01719 -0.00000 0.00000 -0.00000 -0.00000 -0.01719 D49 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D50 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 D51 -1.05943 0.00000 0.00000 -0.00000 -0.00000 -1.05943 D52 -2.11413 -0.00000 0.00000 -0.00000 -0.00000 -2.11413 D53 1.04367 -0.00000 0.00000 -0.00000 -0.00000 1.04366 D54 1.00421 -0.00000 0.00000 0.00000 0.00000 1.00421 D55 3.10029 -0.00000 0.00000 0.00000 0.00000 3.10029 D56 -1.09063 -0.00000 0.00000 0.00000 0.00000 -1.09063 D57 -1.13586 0.00000 0.00000 0.00000 0.00000 -1.13586 D58 0.96022 0.00000 0.00000 0.00000 0.00000 0.96022 D59 3.05249 0.00000 0.00000 0.00000 0.00000 3.05249 D60 3.08271 -0.00000 0.00000 0.00000 0.00000 3.08271 D61 -1.10440 -0.00000 0.00000 0.00000 0.00000 -1.10440 D62 0.98787 -0.00000 0.00000 0.00000 0.00000 0.98787 D63 2.35819 -0.00000 0.00000 -0.00002 -0.00002 2.35817 D64 -0.81067 -0.00000 0.00000 -0.00001 -0.00001 -0.81068 D65 -1.77507 -0.00000 0.00000 -0.00002 -0.00002 -1.77509 D66 1.33926 -0.00000 0.00000 -0.00001 -0.00001 1.33924 D67 0.29787 -0.00000 0.00000 -0.00002 -0.00002 0.29785 D68 -2.87099 -0.00000 0.00000 -0.00001 -0.00001 -2.87100 D69 -0.01276 0.00000 0.00000 -0.00000 -0.00000 -0.01276 D70 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D71 3.10187 -0.00000 0.00000 -0.00000 -0.00000 3.10187 D72 -0.02317 -0.00000 0.00000 -0.00000 -0.00000 -0.02317 D73 2.86689 -0.00000 0.00000 -0.00005 -0.00005 2.86684 D74 -0.27713 -0.00000 0.00000 -0.00005 -0.00005 -0.27717 D75 -0.29211 -0.00000 0.00000 -0.00005 -0.00005 -0.29216 D76 2.84706 -0.00000 0.00000 -0.00005 -0.00005 2.84701 D77 3.12772 0.00000 0.00000 -0.00000 -0.00000 3.12772 D78 -0.03405 -0.00000 0.00000 -0.00000 -0.00000 -0.03406 D79 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D80 3.10993 -0.00000 0.00000 -0.00000 -0.00000 3.10993 D81 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13085 D82 0.00315 -0.00000 0.00000 0.00000 0.00000 0.00315 D83 0.00838 0.00000 0.00000 0.00000 0.00000 0.00839 D84 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.970839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976568 6.690077 2 9 0 -2.017281 10.804795 2.789883 3 9 0 2.371023 9.380288 -0.060154 4 8 0 1.086116 8.435277 4.457244 5 7 0 1.114028 11.201020 5.099615 6 7 0 2.097938 10.929554 5.983441 7 7 0 2.721411 12.601923 4.591119 8 7 0 -0.484285 7.381151 6.490645 9 7 0 3.759683 4.203432 11.983762 10 6 0 3.035306 11.794292 5.636925 11 6 0 1.504532 12.195404 4.278954 12 6 0 -0.112852 10.439032 5.104449 13 6 0 -0.055270 9.197291 4.171209 14 6 0 -1.348768 8.336825 4.372329 15 6 0 -1.355673 7.109364 3.451676 16 6 0 -1.468504 7.891448 5.803965 17 6 0 -2.181125 7.280781 8.049669 18 6 0 -0.860603 7.035205 7.770815 19 6 0 2.978826 4.687697 11.271178 20 6 0 0.126613 6.441836 8.683642 21 6 0 -0.106606 6.377087 10.065287 22 6 0 0.822440 5.801281 10.916239 23 6 0 2.016669 5.281563 10.396188 24 6 0 2.265142 5.349536 9.018670 25 6 0 1.326782 5.924712 8.175827 26 6 0 0.059178 9.650890 2.719800 27 6 0 1.176792 9.302227 1.959866 28 6 0 1.284518 9.731907 0.645656 29 6 0 0.311475 10.509842 0.036799 30 6 0 -0.808048 10.865454 0.782486 31 6 0 -0.913194 10.435047 2.095239 32 1 0 3.978282 11.847488 6.164143 33 1 0 0.877803 12.587142 3.489898 34 1 0 0.930484 8.013152 5.323459 35 1 0 -2.212015 8.965296 4.135442 36 1 0 -2.731214 7.072879 8.956083 37 1 0 -1.014751 6.796967 10.485667 38 1 0 0.635321 5.758339 11.983836 39 1 0 3.189801 4.949167 8.616815 40 1 0 1.514899 5.971634 7.109103 41 1 0 1.957089 8.698103 2.405430 42 1 0 0.430833 10.827309 -0.992943 43 1 0 -1.601444 11.471642 0.359177 44 1 0 -0.937912 11.093212 4.816799 45 1 0 -0.267791 10.114797 6.135102 46 1 0 -0.468120 6.498716 3.631733 47 1 0 -2.243965 6.499156 3.635053 48 1 0 -1.360420 7.415288 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435506 3.911132 5.614118 2.839499 0.000000 6 N 5.901480 5.210509 6.244986 3.094265 1.350156 7 N 7.622752 5.378598 5.668866 4.478063 2.191980 8 N 2.556528 5.269446 7.420398 2.777060 4.368177 9 N 9.351331 12.707428 13.182721 9.039079 10.166474 10 C 7.187336 5.883314 6.222973 4.058814 2.081342 11 C 6.600489 4.068696 5.244382 3.787535 1.347138 12 C 4.086371 3.019577 5.827838 2.423105 1.444258 13 C 4.035695 2.888186 4.881068 1.401871 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846806 15 C 3.717683 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256624 17 C 1.715563 6.333314 9.534108 4.991317 5.910086 18 C 2.544037 6.352748 8.790159 4.090192 5.328085 19 C 8.191611 11.589320 12.279614 8.003524 9.164553 20 C 3.984007 7.639901 9.493463 4.770418 6.039045 21 C 4.701756 8.728504 10.848153 6.091706 7.029806 22 C 6.076025 9.956748 11.648546 6.980407 7.941997 23 C 6.766862 10.229111 11.236557 6.788438 7.994274 24 C 6.296972 9.321844 9.933942 5.631918 7.136099 25 C 4.981515 8.000397 8.992376 4.493186 6.111282 26 C 5.262792 2.376571 3.625742 2.356062 3.029708 27 C 6.423861 3.626120 2.347927 2.645132 3.669793 28 C 7.592983 4.080524 1.342497 4.030982 4.693092 29 C 7.835974 3.617952 2.350964 4.944110 5.172420 30 C 6.920040 2.344263 3.608636 4.795567 4.737572 31 C 5.599670 1.355821 4.067471 3.684480 3.704405 32 H 7.964612 6.958420 6.885653 4.787620 3.123314 33 H 6.800474 3.471065 5.011635 4.268153 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200983 35 H 2.840241 2.287402 6.227318 3.355911 4.121971 36 H 2.450496 7.242853 10.613646 6.055385 6.833723 37 H 4.426249 8.734577 11.373274 6.590871 7.275777 38 H 6.774122 10.818123 12.696018 8.001175 8.788881 39 H 7.122377 9.765000 9.777271 5.820695 7.467609 40 H 4.923660 7.381830 7.984368 3.644962 5.616513 41 H 6.563623 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142124 43 H 7.358554 2.554592 4.508891 5.765124 5.469807 44 H 4.161921 2.314435 6.137412 3.360147 2.074141 45 H 3.484461 3.837616 6.773776 2.732958 2.039984 46 H 4.214194 4.653056 5.476699 2.616751 5.173928 47 H 3.468747 4.393657 6.576746 3.938781 5.960585 48 H 4.611253 3.474215 4.883681 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414136 0.000000 9 N 9.165476 11.236717 7.634363 0.000000 10 C 1.321554 1.358126 5.708956 9.921099 0.000000 11 C 2.204492 1.320416 5.658976 11.327904 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468596 13 C 3.304727 4.413366 2.976945 10.026389 4.294694 14 C 4.604097 5.899600 2.479498 10.055602 5.724804 15 C 5.738563 6.934633 3.173093 10.363773 6.782665 16 C 4.688476 6.419888 1.304078 8.895240 5.961913 17 C 5.991094 8.019412 2.306490 7.761467 7.307822 18 C 5.207074 7.343680 1.378451 6.864030 6.510031 19 C 8.227812 10.359750 6.488553 1.162767 9.069271 20 C 5.596143 7.837626 2.462670 5.394483 6.811150 21 C 6.499725 8.758583 3.732138 4.832547 7.669949 22 C 7.229009 9.479555 4.877438 3.510004 8.287588 23 C 7.167896 9.369266 5.090806 2.592462 8.130427 24 C 6.354303 8.509318 4.251789 3.512689 7.318758 25 C 5.518122 7.705859 2.870717 4.835513 6.619444 26 C 4.054982 4.392939 4.434675 11.366157 4.686270 27 C 4.436875 4.494144 5.194004 11.538957 4.815104 28 C 5.530638 5.086091 6.543594 12.854693 5.677275 29 C 6.223356 5.561153 7.216237 13.942413 6.358496 30 C 5.958087 5.475225 6.695392 13.809971 6.260965 31 C 4.942628 4.912751 5.369343 12.587760 5.475558 32 H 2.100226 2.150186 6.322126 9.609752 1.081661 33 H 3.233278 2.147509 6.161340 12.277522 3.145338 34 H 3.209973 4.980016 1.939928 8.177895 4.338843 35 H 5.084201 6.145843 3.322882 10.951376 6.147523 36 H 6.857932 8.908106 3.349940 7.715718 8.158511 37 H 6.858362 9.077560 4.072206 5.636128 8.055217 38 H 8.055150 10.287792 5.836281 3.489896 9.081626 39 H 6.625092 8.659693 4.892244 3.495314 7.467218 40 H 5.117423 7.194209 2.523086 5.650477 6.195345 41 H 4.219168 4.538858 4.937981 10.732933 4.603422 42 H 7.173537 6.291085 8.289605 14.944962 7.188427 43 H 6.753639 6.154181 7.454869 14.720719 7.032651 44 H 3.256412 3.964565 4.097186 10.995536 4.117108 45 H 2.506691 4.183898 2.765159 9.239676 3.738894 46 H 5.634493 6.952889 2.992045 9.638415 6.658672 47 H 6.632908 7.925451 3.468255 10.536370 7.740585 48 H 6.093629 6.953552 4.180960 11.328241 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554405 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893468 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208043 4.788176 4.820241 3.915467 4.674644 18 C 6.664429 4.388016 4.275552 3.671815 4.348052 19 C 10.364864 8.981363 8.941573 8.924031 9.262664 20 C 7.375872 5.370805 5.290337 4.935094 5.478706 21 C 8.362430 6.411658 6.534244 6.147627 6.770247 22 C 9.241408 7.494026 7.602545 7.346148 7.885110 23 C 9.245758 7.690049 7.640433 7.546368 7.933460 24 C 8.361181 6.846821 6.609644 6.600963 6.870131 25 C 7.385039 5.646680 5.353205 5.238650 5.560266 26 C 3.315805 2.517402 1.524938 2.537701 2.999466 27 C 3.722373 3.583840 2.533580 3.623594 3.667086 28 C 4.395233 4.725833 3.809248 4.771639 4.660696 29 C 4.718091 5.085877 4.353233 5.125937 5.099413 30 C 4.397963 4.398238 3.851349 4.424174 4.640332 31 C 3.703089 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581326 4.878678 5.915735 34 H 4.348765 2.649795 1.923948 2.490864 3.089808 35 H 4.926146 2.741780 2.169481 1.093748 2.155305 36 H 8.127567 5.746468 5.879525 4.951718 5.673793 37 H 8.603092 6.560150 6.823088 6.313131 7.049173 38 H 10.077527 8.354318 8.563903 8.277695 8.864935 39 H 8.611918 7.306357 6.952730 7.077464 7.211549 40 H 6.837044 5.160026 4.636973 4.613529 4.786583 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551343 6.133885 5.437070 6.177025 6.063774 43 H 5.053273 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188689 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727098 4.173354 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880302 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030348 2.503245 3.718615 1.402686 22 C 5.979345 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160217 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761992 10.309398 6.772738 27 C 4.874935 7.242069 6.561821 10.547120 7.381997 28 C 6.129810 8.534525 7.914647 11.883453 8.762107 29 C 6.579097 8.991439 8.559315 12.931489 9.557758 30 C 5.873344 8.218709 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741473 7.896095 7.011010 8.851176 7.099599 33 H 5.736689 7.635837 7.223040 11.285559 8.081092 34 H 2.449662 4.201273 3.186522 7.115456 3.795533 35 H 2.118945 4.261422 4.332147 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829297 2.743827 2.729641 4.584180 2.162435 38 H 6.867826 5.072264 4.649486 2.673232 3.408406 39 H 6.186190 5.882595 4.633901 2.675540 3.408173 40 H 3.780181 4.032260 2.685527 4.595045 2.151185 41 H 4.892384 7.140802 6.284264 9.784109 6.917899 42 H 7.643607 10.058282 9.635939 13.949759 10.628322 43 H 6.517759 8.777416 8.669672 13.640842 9.878353 44 H 3.392244 5.150889 5.019921 9.901033 6.141741 45 H 2.548460 3.918937 3.537072 8.146976 4.487901 46 H 2.767501 4.802517 4.192119 8.574517 5.087113 47 H 2.691467 4.483718 4.393810 9.427053 5.577739 48 H 3.436176 5.707923 5.404757 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414395 2.789168 2.412382 1.386265 0.000000 26 C 8.043721 9.087556 9.047083 7.940004 6.727514 27 C 8.712142 9.622828 9.383105 8.163025 7.075894 28 C 10.095519 11.006735 10.743113 9.501271 8.438009 29 C 10.854724 11.865659 11.728577 10.541327 9.396704 30 C 10.334789 11.445405 11.470925 10.378081 9.144939 31 C 8.979939 10.114063 10.200404 9.159592 7.895199 32 H 7.863239 8.312544 8.054160 7.301133 6.793865 33 H 9.097779 10.059896 10.117575 9.212760 8.157664 34 H 5.122226 6.015250 5.862930 4.746655 3.557335 35 H 6.804016 8.074535 8.405271 7.547487 6.171948 36 H 2.933092 4.252955 5.274951 5.285583 4.288871 37 H 1.085240 2.133555 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873346 3.396012 2.143901 1.084200 41 H 8.265553 9.061616 8.690714 7.419079 6.433231 42 H 11.932216 12.932245 12.766460 11.558680 10.435734 43 H 11.063346 12.226193 12.334886 11.287935 10.022124 44 H 7.104895 8.264777 8.581048 7.804170 6.566985 45 H 5.426124 6.531026 6.836356 6.118695 4.925854 46 H 6.444851 7.430746 7.308453 6.149018 4.919344 47 H 6.777250 7.931301 8.083841 7.115968 5.805071 48 H 7.833633 8.935937 8.936109 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657088 6.495055 7.264923 7.268808 33 H 3.144006 3.636077 4.050616 4.069373 3.624415 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343073 9.152511 10.522657 11.167952 10.523641 38 H 10.065100 10.645765 12.031834 12.861312 12.395006 39 H 8.165891 8.204652 9.489156 10.621796 10.600092 40 H 5.909486 6.141809 7.481235 8.488878 8.328964 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963497 5.409579 48 H 2.667162 3.192812 3.930583 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127980 4.160726 0.000000 34 H 4.436906 4.969703 4.928093 0.000000 35 H 2.830112 7.123372 4.804318 3.491885 0.000000 36 H 7.853696 8.695352 8.562200 5.242909 5.204746 37 H 9.145776 8.313465 9.276241 5.649020 6.816189 38 H 11.047798 9.062116 10.901299 7.037891 8.943667 39 H 9.458351 7.363704 9.485213 5.033757 8.086507 40 H 7.138384 6.441030 7.567660 2.774502 5.629792 41 H 3.369231 5.303939 4.179181 3.168276 4.521699 42 H 3.390745 8.052890 4.836596 6.932970 6.062349 43 H 2.135914 8.060536 4.146375 6.558652 4.573265 44 H 2.800121 5.152982 2.699872 3.637908 2.572083 45 H 4.103608 4.586087 3.797627 2.551772 3.016620 46 H 4.248954 7.402226 6.237031 2.666748 3.062500 47 H 4.430938 8.585878 6.843250 3.901285 2.516596 48 H 3.068137 7.892712 5.739321 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315599 0.000000 38 H 4.714749 2.458862 0.000000 39 H 6.299497 4.958349 4.303132 0.000000 40 H 4.759574 4.299010 4.958041 2.474658 0.000000 41 H 8.217821 8.816823 10.106193 7.359036 5.454696 42 H 11.094026 12.251198 13.933165 11.597928 9.507678 43 H 9.722772 11.168822 13.144492 11.562323 9.247875 44 H 6.042572 7.113345 9.072064 8.320302 6.123847 45 H 4.824899 5.522079 7.348608 6.693099 4.614376 46 H 5.813773 6.882163 8.457148 6.374365 4.037608 47 H 5.374005 6.966388 8.862352 7.533009 5.145518 48 H 6.704006 8.113990 9.926099 8.087151 5.701072 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768068 4.402616 47 H 4.898591 6.877921 5.989141 4.920126 4.819582 48 H 3.556893 5.136203 4.548397 4.419696 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714920233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000025 0.000012 -0.000017 Rot= 1.000000 -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3119 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000145 -0.000000773 -0.000000688 2 9 0.000000101 -0.000000031 -0.000000066 3 9 0.000000854 0.000001196 0.000000433 4 8 0.000000319 0.000000314 -0.000000115 5 7 -0.000000421 0.000000697 0.000000142 6 7 -0.000000324 0.000000037 0.000001087 7 7 -0.000001001 0.000000507 0.000000811 8 7 -0.000000021 -0.000000334 -0.000000211 9 7 -0.000000207 -0.000000472 0.000000017 10 6 -0.000000536 0.000000397 0.000001028 11 6 -0.000000398 0.000000426 0.000000693 12 6 -0.000000429 -0.000000258 0.000000142 13 6 -0.000000061 0.000000280 -0.000000040 14 6 0.000000247 -0.000000164 -0.000000371 15 6 0.000000590 0.000000022 -0.000000483 16 6 0.000000006 -0.000000267 -0.000000547 17 6 -0.000000039 -0.000000827 -0.000000781 18 6 -0.000000021 -0.000000735 -0.000000023 19 6 -0.000000457 -0.000000346 -0.000000259 20 6 -0.000000106 -0.000000519 -0.000000589 21 6 -0.000000392 -0.000000804 -0.000000624 22 6 -0.000000382 -0.000000812 -0.000000305 23 6 -0.000000217 -0.000000470 -0.000000307 24 6 -0.000000100 -0.000000151 -0.000000168 25 6 -0.000000121 -0.000000175 -0.000000033 26 6 0.000000314 0.000000327 0.000000161 27 6 0.000000475 0.000000701 0.000000242 28 6 0.000000415 0.000000990 0.000000454 29 6 0.000000650 0.000000790 0.000000287 30 6 0.000000398 0.000000514 0.000000175 31 6 0.000000142 0.000000367 0.000000129 32 1 -0.000000658 0.000000537 0.000001169 33 1 -0.000000273 0.000000313 0.000000917 34 1 0.000000071 0.000000025 0.000000241 35 1 0.000000153 -0.000000234 -0.000000338 36 1 -0.000000358 -0.000001082 -0.000000737 37 1 -0.000000586 -0.000001053 -0.000000449 38 1 -0.000000618 -0.000000981 -0.000000374 39 1 0.000000070 0.000000059 -0.000000036 40 1 0.000000202 -0.000000042 -0.000000172 41 1 0.000000489 0.000000758 0.000000290 42 1 0.000000669 0.000001015 0.000000401 43 1 0.000000347 0.000000442 0.000000134 44 1 -0.000000322 -0.000000119 0.000000179 45 1 -0.000000380 -0.000000200 0.000000224 46 1 0.000000678 0.000000137 -0.000000456 47 1 0.000000665 -0.000000182 -0.000000752 48 1 0.000000717 0.000000183 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000072 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 85 DE= 2.73D-11 DEPred=-1.97D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00215 0.00241 0.00301 0.00360 0.00671 Eigenvalues --- 0.00814 0.00967 0.01392 0.01576 0.01633 Eigenvalues --- 0.01795 0.01876 0.02029 0.02061 0.02068 Eigenvalues --- 0.02129 0.02142 0.02168 0.02175 0.02185 Eigenvalues --- 0.02196 0.02204 0.02209 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02266 0.02274 0.02388 Eigenvalues --- 0.02436 0.02479 0.02954 0.03147 0.04467 Eigenvalues --- 0.04707 0.04865 0.05186 0.05417 0.05554 Eigenvalues --- 0.05604 0.05992 0.06509 0.06749 0.07328 Eigenvalues --- 0.07362 0.08315 0.08863 0.09671 0.12585 Eigenvalues --- 0.14978 0.15326 0.15846 0.15929 0.15971 Eigenvalues --- 0.15990 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16015 0.16109 0.16147 0.16862 0.18858 Eigenvalues --- 0.19105 0.19801 0.21089 0.21831 0.21992 Eigenvalues --- 0.22260 0.22738 0.23004 0.23455 0.23699 Eigenvalues --- 0.24021 0.24466 0.24794 0.24874 0.24932 Eigenvalues --- 0.25100 0.25131 0.25295 0.25856 0.26674 Eigenvalues --- 0.27814 0.29215 0.30113 0.30403 0.31445 Eigenvalues --- 0.32891 0.33379 0.33905 0.34457 0.34529 Eigenvalues --- 0.34612 0.34707 0.34813 0.35128 0.35335 Eigenvalues --- 0.35417 0.35473 0.35486 0.35495 0.35517 Eigenvalues --- 0.35700 0.35987 0.36019 0.36295 0.36479 Eigenvalues --- 0.38618 0.39865 0.41273 0.42251 0.42360 Eigenvalues --- 0.43204 0.44392 0.45403 0.45812 0.46543 Eigenvalues --- 0.46830 0.46938 0.47249 0.47674 0.47897 Eigenvalues --- 0.48069 0.48300 0.49721 0.50727 0.51798 Eigenvalues --- 0.52750 0.53503 0.54557 0.55988 0.59172 Eigenvalues --- 0.62995 0.66970 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.08180503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49433 0.50567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 -0.00000 2.49522 R13 2.46435 0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 0.00000 -0.00000 2.65016 R38 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 -0.00000 0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 -0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 0.00000 -0.00000 0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 -0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 -0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 -0.00000 0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 -0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 -0.00000 0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 0.00000 2.08165 A65 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 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0.00000 0.00000 0.00000 -0.01148 D80 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D81 -3.13085 -0.00000 -0.00000 -0.00000 -0.00000 -3.13085 D82 0.00315 0.00000 -0.00000 -0.00000 -0.00000 0.00315 D83 0.00839 -0.00000 -0.00000 -0.00000 -0.00000 0.00838 D84 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 -0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D87 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 -0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D94 0.00113 -0.00000 -0.00000 0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.769148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962502 7.976564 6.690077 2 9 0 -2.017278 10.804801 2.789886 3 9 0 2.371018 9.380279 -0.060157 4 8 0 1.086113 8.435273 4.457243 5 7 0 1.114035 11.201016 5.099612 6 7 0 2.097946 10.929549 5.983437 7 7 0 2.721422 12.601912 4.591108 8 7 0 -0.484287 7.381156 6.490649 9 7 0 3.759688 4.203443 11.983764 10 6 0 3.035317 11.794282 5.636915 11 6 0 1.504541 12.195397 4.278947 12 6 0 -0.112847 10.439032 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348771 8.336829 4.372332 15 6 0 -1.355682 7.109369 3.451679 16 6 0 -1.468506 7.891451 5.803968 17 6 0 -2.181129 7.280777 8.049669 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978829 4.687706 11.271180 20 6 0 0.126611 6.441837 8.683643 21 6 0 -0.106623 6.377056 10.065285 22 6 0 0.822424 5.801252 10.916237 23 6 0 2.016670 5.281568 10.396190 24 6 0 2.265157 5.349574 9.018676 25 6 0 1.326796 5.924747 8.175834 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176789 9.302222 1.959865 28 6 0 1.284514 9.731902 0.645655 29 6 0 0.311473 10.509840 0.036799 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435050 2.095241 32 1 0 3.978294 11.847476 6.164131 33 1 0 0.877812 12.587135 3.489892 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965303 4.135447 36 1 0 -2.731219 7.072872 8.956081 37 1 0 -1.014782 6.796908 10.485663 38 1 0 0.635294 5.758285 11.983830 39 1 0 3.189829 4.949231 8.616825 40 1 0 1.514925 5.971692 7.109113 41 1 0 1.957084 8.698096 2.405428 42 1 0 0.430831 10.827307 -0.992943 43 1 0 -1.601442 11.471647 0.359179 44 1 0 -0.937905 11.093214 4.816801 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468131 6.498718 3.631733 47 1 0 -2.243975 6.499164 3.635057 48 1 0 -1.360431 7.415293 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435515 3.911131 5.614116 2.839499 0.000000 6 N 5.901491 5.210508 6.244984 3.094267 1.350156 7 N 7.622762 5.378595 5.668859 4.478061 2.191980 8 N 2.556528 5.269445 7.420398 2.777060 4.368175 9 N 9.351332 12.707425 13.182719 9.039077 10.166468 10 C 7.187347 5.883312 6.222968 4.058814 2.081342 11 C 6.600498 4.068694 5.244377 3.787533 1.347138 12 C 4.086380 3.019577 5.827838 2.423105 1.444258 13 C 4.035698 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717677 3.812073 5.601634 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256625 17 C 1.715562 6.333317 9.534108 4.991319 5.910095 18 C 2.544037 6.352749 8.790160 4.090193 5.328089 19 C 8.191612 11.589318 12.279612 8.003523 9.164547 20 C 3.984007 7.639901 9.493463 4.770419 6.039046 21 C 4.701755 8.728514 10.848162 6.091717 7.029830 22 C 6.076025 9.956756 11.648553 6.980416 7.942016 23 C 6.766863 10.229110 11.236555 6.788437 7.994270 24 C 6.296974 9.321834 9.933932 5.631905 7.136072 25 C 4.981516 8.000387 8.992366 4.493171 6.111254 26 C 5.262794 2.376571 3.625742 2.356062 3.029707 27 C 6.423862 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693090 29 C 7.835975 3.617952 2.350964 4.944109 5.172418 30 C 6.920042 2.344263 3.608636 4.795567 4.737570 31 C 5.599673 1.355821 4.067471 3.684480 3.704404 32 H 7.964624 6.958418 6.885648 4.787620 3.123314 33 H 6.800482 3.471061 5.011630 4.268151 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200983 35 H 2.840241 2.287403 6.227318 3.355911 4.121971 36 H 2.450495 7.242856 10.613646 6.055387 6.833733 37 H 4.426248 8.734597 11.373291 6.590891 7.275821 38 H 6.774121 10.818136 12.696031 8.001189 8.788912 39 H 7.122379 9.764982 9.777252 5.820673 7.467565 40 H 4.923663 7.381810 7.984346 3.644931 5.616461 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142122 43 H 7.358557 2.554592 4.508891 5.765124 5.469804 44 H 4.161930 2.314435 6.137413 3.360147 2.074141 45 H 3.484473 3.837617 6.773775 2.732958 2.039984 46 H 4.214189 4.653055 5.476697 2.616751 5.173928 47 H 3.468738 4.393657 6.576746 3.938781 5.960585 48 H 4.611247 3.474213 4.883682 3.353692 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417724 6.414134 0.000000 9 N 9.165469 11.236709 7.634363 0.000000 10 C 1.321554 1.358126 5.708954 9.921091 0.000000 11 C 2.204493 1.320416 5.658974 11.327896 2.085245 12 C 2.429163 3.602034 3.377888 10.060024 3.468596 13 C 3.304728 4.413364 2.976945 10.026387 4.294693 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934630 3.173096 10.363778 6.782665 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991105 8.019422 2.306489 7.761469 7.307833 18 C 5.207079 7.343684 1.378451 6.864030 6.510036 19 C 8.227806 10.359743 6.488553 1.162767 9.069265 20 C 5.596145 7.837628 2.462670 5.394484 6.811152 21 C 6.499754 8.758612 3.732140 4.832547 7.669980 22 C 7.229032 9.479579 4.877440 3.510004 8.287614 23 C 7.167892 9.369262 5.090806 2.592462 8.130423 24 C 6.354271 8.509286 4.251787 3.512689 7.318724 25 C 5.518090 7.705827 2.870713 4.835513 6.619411 26 C 4.054981 4.392935 4.434674 11.366154 4.686267 27 C 4.436874 4.494139 5.194004 11.538955 4.815100 28 C 5.530637 5.086085 6.543594 12.854690 5.677270 29 C 6.223354 5.561146 7.216237 13.942410 6.358492 30 C 5.958085 5.475219 6.695392 13.809968 6.260961 31 C 4.942627 4.912746 5.369343 12.587758 5.475556 32 H 2.100226 2.150186 6.322125 9.609743 1.081661 33 H 3.233278 2.147509 6.161337 12.277514 3.145338 34 H 3.209973 4.980014 1.939927 8.177893 4.338842 35 H 5.084201 6.145841 3.322882 10.951376 6.147522 36 H 6.857945 8.908118 3.349940 7.715722 8.158524 37 H 6.858413 9.077613 4.072211 5.636128 8.055272 38 H 8.055187 10.287832 5.836284 3.489896 9.081669 39 H 6.625039 8.659637 4.892240 3.495314 7.467159 40 H 5.117363 7.194150 2.523080 5.650477 6.195282 41 H 4.219167 4.538853 4.937981 10.732931 4.603419 42 H 7.173535 6.291078 8.289605 14.944959 7.188422 43 H 6.753637 6.154175 7.454869 14.720716 7.032647 44 H 3.256412 3.964566 4.097183 10.995530 4.117108 45 H 2.506691 4.183898 2.765156 9.239670 3.738895 46 H 5.634494 6.952886 2.992049 9.638422 6.658672 47 H 6.632909 7.925449 3.468259 10.536376 7.740584 48 H 6.093630 6.953549 4.180962 11.328246 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208051 4.788182 4.820243 3.915466 4.674640 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364858 8.981358 8.941571 8.924031 9.262669 20 C 7.375873 5.370805 5.290337 4.935094 5.478708 21 C 8.362455 6.411676 6.534255 6.147631 6.770245 22 C 9.241428 7.494039 7.602554 7.346151 7.885109 23 C 9.245754 7.690045 7.640432 7.546368 7.933464 24 C 8.361152 6.846800 6.609633 6.600961 6.870139 25 C 7.385010 5.646658 5.353192 5.238647 5.560275 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397958 4.398237 3.851348 4.424174 4.640331 31 C 3.703085 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581324 4.878675 5.915731 34 H 4.348763 2.649793 1.923948 2.490864 3.089810 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127577 5.746475 5.879528 4.951718 5.673789 37 H 8.603139 6.560184 6.823109 6.313139 7.049168 38 H 10.077561 8.354340 8.563917 8.277700 8.864932 39 H 8.611870 7.306324 6.952710 7.077459 7.211560 40 H 6.836992 5.159985 4.636947 4.613523 4.786597 41 H 3.993243 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063774 43 H 5.053268 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543982 4.943479 3.764160 2.453807 2.424596 25 C 4.160215 3.763014 2.486339 3.720303 1.402033 26 C 3.865427 6.248511 5.761993 10.309396 6.772738 27 C 4.874935 7.242069 6.561822 10.547118 7.381997 28 C 6.129810 8.534525 7.914648 11.883451 8.762108 29 C 6.579098 8.991440 8.559316 12.931487 9.557758 30 C 5.873344 8.218711 7.969337 12.748243 9.103310 31 C 4.531327 6.856553 6.616183 11.505549 7.773930 32 H 6.741475 7.896106 7.011016 8.851169 7.099602 33 H 5.736689 7.635844 7.223042 11.285553 8.081092 34 H 2.449661 4.201274 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607069 2.939323 37 H 4.829302 2.743822 2.729641 4.584180 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675541 3.408173 40 H 3.780177 4.032265 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917899 42 H 7.643607 10.058283 9.635940 13.949757 10.628322 43 H 6.517760 8.777418 8.669673 13.640840 9.878353 44 H 3.392244 5.150895 5.019923 9.901028 6.141740 45 H 2.548462 3.918945 3.537075 8.146970 4.487901 46 H 2.767501 4.802514 4.192121 8.574524 5.087117 47 H 2.691466 4.483711 4.393810 9.427059 5.577741 48 H 3.436175 5.707920 5.404757 10.243025 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043731 9.087564 9.047082 7.939993 6.727502 27 C 8.712151 9.622836 9.383104 8.163014 7.075882 28 C 10.095528 11.006743 10.743112 9.501260 8.437998 29 C 10.854734 11.865667 11.728576 10.541316 9.396693 30 C 10.334799 11.445413 11.470924 10.378070 9.144929 31 C 8.979949 10.114071 10.200403 9.159582 7.895188 32 H 7.863272 8.312572 8.054157 7.301096 6.793829 33 H 9.097801 10.059914 10.117571 9.212734 8.157637 34 H 5.122236 6.015258 5.862929 4.746643 3.557321 35 H 6.804019 8.074537 8.405271 7.547483 6.171944 36 H 2.933087 4.252953 5.274954 5.285589 4.288877 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265563 9.061624 8.690713 7.419067 6.433219 42 H 11.932226 12.932252 12.766458 11.558669 10.435723 43 H 11.063356 12.226200 12.334885 11.287925 10.022114 44 H 7.104911 8.264789 8.581044 7.804151 6.566964 45 H 5.426143 6.531040 6.836352 6.118673 4.925830 46 H 6.444850 7.430747 7.308459 6.149029 4.919355 47 H 6.777243 7.931297 8.083845 7.115981 5.805085 48 H 7.833632 8.935938 8.936113 7.822005 6.540065 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657084 6.495050 7.264918 7.268804 33 H 3.144001 3.636072 4.050610 4.069366 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343093 9.152530 10.522676 11.167971 10.523660 38 H 10.065114 10.645778 12.031847 12.861325 12.395019 39 H 8.165872 8.204632 9.489137 10.621777 10.600074 40 H 5.909463 6.141785 7.481214 8.488858 8.328944 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323531 3.655207 4.737289 5.442466 5.225145 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969703 4.928091 0.000000 35 H 2.830112 7.123371 4.804315 3.491884 0.000000 36 H 7.853699 8.695367 8.562209 5.242910 5.204745 37 H 9.145795 8.313524 9.276284 5.649038 6.816197 38 H 11.047812 9.062163 10.901330 7.037904 8.943671 39 H 9.458333 7.363639 9.485169 5.033737 8.086502 40 H 7.138364 6.440964 7.567612 2.774470 5.629785 41 H 3.369232 5.303936 4.179177 3.168276 4.521699 42 H 3.390745 8.052885 4.836590 6.932970 6.062350 43 H 2.135914 8.060531 4.146369 6.558652 4.573266 44 H 2.800122 5.152982 2.699873 3.637907 2.572082 45 H 4.103608 4.586087 3.797627 2.551770 3.016620 46 H 4.248952 7.402226 6.237027 2.666751 3.062500 47 H 4.430938 8.585878 6.843246 3.901286 2.516596 48 H 3.068136 7.892712 5.739316 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315585 0.000000 38 H 4.714744 2.458860 0.000000 39 H 6.299505 4.958349 4.303132 0.000000 40 H 4.759583 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816842 10.106207 7.359015 5.454671 42 H 11.094027 12.251217 13.933178 11.597909 9.507659 43 H 9.722774 11.168842 13.144505 11.562305 9.247857 44 H 6.042579 7.113378 9.072085 8.320270 6.123811 45 H 4.824909 5.522117 7.348631 6.693065 4.614334 46 H 5.813769 6.882158 8.457146 6.374380 4.037628 47 H 5.373997 6.966374 8.862342 7.533029 5.145544 48 H 6.704002 8.113988 9.926098 8.087161 5.701084 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081198 1.773211 0.000000 46 H 3.496106 6.397847 6.060035 4.768068 4.402617 47 H 4.898591 6.877921 5.989142 4.920126 4.819583 48 H 3.556895 5.136203 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716550953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000096 -0.000000779 -0.000000649 2 9 0.000000053 -0.000000008 -0.000000036 3 9 0.000000784 0.000001221 0.000000479 4 8 0.000000194 0.000000284 0.000000110 5 7 -0.000000455 0.000000157 0.000000518 6 7 -0.000000505 0.000000262 0.000000711 7 7 -0.000000577 0.000000532 0.000001023 8 7 0.000000021 -0.000000307 -0.000000319 9 7 -0.000000325 -0.000000410 -0.000000080 10 6 -0.000000600 0.000000469 0.000000957 11 6 -0.000000428 0.000000447 0.000000799 12 6 -0.000000306 -0.000000062 0.000000197 13 6 0.000000111 0.000000137 0.000000048 14 6 0.000000225 -0.000000135 -0.000000312 15 6 0.000000597 0.000000003 -0.000000505 16 6 0.000000034 -0.000000377 -0.000000409 17 6 -0.000000187 -0.000000855 -0.000000637 18 6 -0.000000159 -0.000000571 -0.000000409 19 6 -0.000000376 -0.000000381 -0.000000217 20 6 -0.000000179 -0.000000525 -0.000000393 21 6 -0.000000364 -0.000000816 -0.000000353 22 6 -0.000000370 -0.000000784 -0.000000361 23 6 -0.000000267 -0.000000460 -0.000000220 24 6 -0.000000046 -0.000000222 -0.000000091 25 6 0.000000044 -0.000000270 -0.000000212 26 6 0.000000245 0.000000372 0.000000141 27 6 0.000000469 0.000000691 0.000000261 28 6 0.000000604 0.000000918 0.000000345 29 6 0.000000565 0.000000838 0.000000298 30 6 0.000000373 0.000000525 0.000000168 31 6 0.000000214 0.000000305 0.000000084 32 1 -0.000000713 0.000000541 0.000001134 33 1 -0.000000395 0.000000401 0.000000729 34 1 0.000000114 0.000000131 0.000000030 35 1 0.000000140 -0.000000243 -0.000000364 36 1 -0.000000341 -0.000001087 -0.000000741 37 1 -0.000000552 -0.000001013 -0.000000498 38 1 -0.000000610 -0.000000951 -0.000000409 39 1 0.000000078 0.000000027 -0.000000069 40 1 0.000000173 -0.000000048 -0.000000208 41 1 0.000000485 0.000000766 0.000000301 42 1 0.000000682 0.000001021 0.000000375 43 1 0.000000340 0.000000445 0.000000130 44 1 -0.000000354 -0.000000117 0.000000177 45 1 -0.000000393 -0.000000215 0.000000139 46 1 0.000000669 0.000000144 -0.000000451 47 1 0.000000667 -0.000000178 -0.000000751 48 1 0.000000716 0.000000177 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000482 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 0.000000015 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 86 DE= -3.87D-11 DEPred=-1.77D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00246 0.00249 0.00303 0.00370 0.00655 Eigenvalues --- 0.00808 0.00966 0.01423 0.01545 0.01629 Eigenvalues --- 0.01795 0.01875 0.02026 0.02062 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02186 Eigenvalues --- 0.02195 0.02203 0.02209 0.02227 0.02233 Eigenvalues --- 0.02249 0.02254 0.02267 0.02278 0.02389 Eigenvalues --- 0.02444 0.02480 0.02953 0.03146 0.04443 Eigenvalues --- 0.04701 0.04879 0.05167 0.05395 0.05556 Eigenvalues --- 0.05602 0.05970 0.06505 0.06727 0.07263 Eigenvalues --- 0.07319 0.08311 0.08876 0.09668 0.12571 Eigenvalues --- 0.14967 0.15298 0.15841 0.15927 0.15970 Eigenvalues --- 0.15984 0.15999 0.16004 0.16007 0.16013 Eigenvalues --- 0.16014 0.16110 0.16151 0.16871 0.18800 Eigenvalues --- 0.19122 0.19605 0.21118 0.21882 0.22080 Eigenvalues --- 0.22287 0.22854 0.23060 0.23456 0.23719 Eigenvalues --- 0.24021 0.24231 0.24750 0.24881 0.24905 Eigenvalues --- 0.25085 0.25109 0.25294 0.25848 0.26636 Eigenvalues --- 0.27790 0.29242 0.30009 0.30408 0.31384 Eigenvalues --- 0.32838 0.33326 0.33925 0.34457 0.34529 Eigenvalues --- 0.34612 0.34703 0.34819 0.35073 0.35337 Eigenvalues --- 0.35416 0.35470 0.35487 0.35493 0.35516 Eigenvalues --- 0.35699 0.35992 0.36037 0.36261 0.36524 Eigenvalues --- 0.38670 0.39802 0.41257 0.42230 0.42373 Eigenvalues --- 0.43194 0.44373 0.45402 0.45605 0.46552 Eigenvalues --- 0.46760 0.46921 0.47281 0.47692 0.47828 Eigenvalues --- 0.48066 0.48265 0.49734 0.50570 0.51341 Eigenvalues --- 0.52560 0.53533 0.54529 0.56040 0.59167 Eigenvalues --- 0.63116 0.66975 1.26143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.91591230D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45637789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.326607D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976567 6.690077 2 9 0 -2.017279 10.804798 2.789885 3 9 0 2.371020 9.380283 -0.060156 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114031 11.201018 5.099613 6 7 0 2.097942 10.929552 5.983439 7 7 0 2.721417 12.601916 4.591112 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759686 4.203437 11.983763 10 6 0 3.035312 11.794287 5.636919 11 6 0 1.504537 12.195400 4.278950 12 6 0 -0.112850 10.439032 5.104449 13 6 0 -0.055270 9.197291 4.171209 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181127 7.280780 8.049669 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978827 4.687701 11.271179 20 6 0 0.126612 6.441836 8.683643 21 6 0 -0.106615 6.377069 10.065286 22 6 0 0.822431 5.801264 10.916238 23 6 0 2.016670 5.281565 10.396189 24 6 0 2.265150 5.349557 9.018673 25 6 0 1.326790 5.924732 8.175831 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311474 10.509841 0.036799 30 6 0 -0.808048 10.865455 0.782487 31 6 0 -0.913194 10.435048 2.095240 32 1 0 3.978288 11.847482 6.164136 33 1 0 0.877808 12.587137 3.489894 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965300 4.135445 36 1 0 -2.731217 7.072877 8.956082 37 1 0 -1.014769 6.796933 10.485665 38 1 0 0.635306 5.758307 11.983833 39 1 0 3.189817 4.949203 8.616821 40 1 0 1.514913 5.971667 7.109109 41 1 0 1.957087 8.698099 2.405429 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601443 11.471645 0.359178 44 1 0 -0.937908 11.093213 4.816799 45 1 0 -0.267787 10.114798 6.135102 46 1 0 -0.468126 6.498717 3.631733 47 1 0 -2.243971 6.499160 3.635055 48 1 0 -1.360426 7.415290 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435510 3.911131 5.614117 2.839499 0.000000 6 N 5.901485 5.210508 6.244986 3.094267 1.350156 7 N 7.622757 5.378596 5.668861 4.478062 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368176 9 N 9.351331 12.707426 13.182720 9.039078 10.166471 10 C 7.187342 5.883313 6.222970 4.058814 2.081342 11 C 6.600493 4.068694 5.244379 3.787534 1.347138 12 C 4.086375 3.019576 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846806 15 C 3.717680 3.812073 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256624 17 C 1.715562 6.333315 9.534108 4.991318 5.910090 18 C 2.544037 6.352748 8.790160 4.090193 5.328087 19 C 8.191612 11.589318 12.279613 8.003523 9.164550 20 C 3.984007 7.639901 9.493464 4.770419 6.039046 21 C 4.701756 8.728510 10.848159 6.091712 7.029820 22 C 6.076025 9.956753 11.648550 6.980412 7.942008 23 C 6.766862 10.229110 11.236556 6.788438 7.994272 24 C 6.296973 9.321838 9.933936 5.631911 7.136084 25 C 4.981516 8.000391 8.992370 4.493177 6.111266 26 C 5.262792 2.376571 3.625742 2.356062 3.029707 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693091 29 C 7.835974 3.617952 2.350964 4.944110 5.172419 30 C 6.920040 2.344263 3.608636 4.795567 4.737570 31 C 5.599671 1.355821 4.067471 3.684480 3.704404 32 H 7.964618 6.958419 6.885651 4.787621 3.123314 33 H 6.800478 3.471062 5.011632 4.268152 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200983 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055386 6.833728 37 H 4.426249 8.734588 11.373284 6.590883 7.275802 38 H 6.774122 10.818130 12.696026 8.001183 8.788899 39 H 7.122378 9.764989 9.777260 5.820682 7.467585 40 H 4.923662 7.381818 7.984356 3.644944 5.616484 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869624 4.505945 2.593898 5.987968 6.142123 43 H 7.358555 2.554592 4.508891 5.765124 5.469805 44 H 4.161925 2.314434 6.137412 3.360147 2.074141 45 H 3.484467 3.837616 6.773776 2.732958 2.039984 46 H 4.214192 4.653055 5.476698 2.616751 5.173928 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474214 4.883681 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414135 0.000000 9 N 9.165473 11.236714 7.634363 0.000000 10 C 1.321554 1.358126 5.708955 9.921096 0.000000 11 C 2.204493 1.320416 5.658975 11.327900 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304728 4.413364 2.976945 10.026388 4.294694 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991100 8.019417 2.306489 7.761468 7.307828 18 C 5.207077 7.343682 1.378451 6.864030 6.510034 19 C 8.227809 10.359747 6.488553 1.162767 9.069268 20 C 5.596144 7.837627 2.462670 5.394483 6.811152 21 C 6.499742 8.758600 3.732139 4.832547 7.669967 22 C 7.229023 9.479569 4.877439 3.510004 8.287604 23 C 7.167894 9.369264 5.090806 2.592462 8.130425 24 C 6.354285 8.509300 4.251788 3.512689 7.318740 25 C 5.518105 7.705841 2.870715 4.835513 6.619426 26 C 4.054982 4.392936 4.434674 11.366155 4.686269 27 C 4.436876 4.494141 5.194004 11.538956 4.815102 28 C 5.530638 5.086087 6.543594 12.854691 5.677272 29 C 6.223356 5.561149 7.216237 13.942411 6.358494 30 C 5.958086 5.475221 6.695392 13.809969 6.260963 31 C 4.942627 4.912748 5.369343 12.587758 5.475557 32 H 2.100226 2.150186 6.322126 9.609749 1.081661 33 H 3.233278 2.147509 6.161338 12.277518 3.145338 34 H 3.209973 4.980014 1.939928 8.177894 4.338842 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857938 8.908112 3.349940 7.715721 8.158518 37 H 6.858392 9.077591 4.072209 5.636128 8.055249 38 H 8.055172 10.287816 5.836283 3.489896 9.081651 39 H 6.625063 8.659662 4.892241 3.495314 7.467185 40 H 5.117390 7.194176 2.523083 5.650477 6.195309 41 H 4.219169 4.538855 4.937981 10.732932 4.603421 42 H 7.173537 6.291081 8.289605 14.944960 7.188424 43 H 6.753638 6.154177 7.454869 14.720717 7.032649 44 H 3.256412 3.964566 4.097185 10.995534 4.117108 45 H 2.506691 4.183898 2.765158 9.239673 3.738895 46 H 5.634494 6.952887 2.992047 9.638418 6.658672 47 H 6.632909 7.925449 3.468257 10.536373 7.740585 48 H 6.093630 6.953550 4.180961 11.328243 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208047 4.788179 4.820242 3.915466 4.674642 18 C 6.664431 4.388017 4.275553 3.671816 4.348052 19 C 10.364861 8.981361 8.941572 8.924031 9.262666 20 C 7.375873 5.370805 5.290337 4.935094 5.478707 21 C 8.362445 6.411669 6.534250 6.147629 6.770246 22 C 9.241420 7.494034 7.602550 7.346150 7.885109 23 C 9.245756 7.690047 7.640432 7.546368 7.933461 24 C 8.361165 6.846809 6.609638 6.600962 6.870135 25 C 7.385023 5.646668 5.353198 5.238648 5.560271 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718088 5.085876 4.353233 5.125937 5.099413 30 C 4.397960 4.398237 3.851348 4.424174 4.640331 31 C 3.703086 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581325 4.878676 5.915732 34 H 4.348764 2.649794 1.923948 2.490864 3.089809 35 H 4.926145 2.741779 2.169481 1.093748 2.155305 36 H 8.127572 5.746471 5.879526 4.951718 5.673791 37 H 8.603119 6.560170 6.823100 6.313136 7.049170 38 H 10.077547 8.354331 8.563912 8.277698 8.864933 39 H 8.611891 7.306339 6.952719 7.077461 7.211555 40 H 6.837014 5.160003 4.636958 4.613525 4.786591 41 H 3.993244 3.821020 2.723372 3.863665 3.820093 42 H 5.551340 6.133884 5.437070 6.177025 6.063774 43 H 5.053270 5.079350 4.700523 5.098658 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741474 7.896101 7.011014 8.851173 7.099601 33 H 5.736689 7.635841 7.223041 11.285556 8.081092 34 H 2.449661 4.201274 3.186522 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784108 6.917899 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517760 8.777416 8.669673 13.640840 9.878353 44 H 3.392244 5.150892 5.019922 9.901031 6.141741 45 H 2.548461 3.918941 3.537073 8.146973 4.487901 46 H 2.767501 4.802516 4.192120 8.574520 5.087115 47 H 2.691467 4.483714 4.393810 9.427056 5.577740 48 H 3.436176 5.707922 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087560 9.047082 7.939998 6.727507 27 C 8.712147 9.622833 9.383104 8.163019 7.075887 28 C 10.095524 11.006740 10.743112 9.501265 8.438003 29 C 10.854730 11.865663 11.728577 10.541321 9.396698 30 C 10.334794 11.445409 11.470924 10.378075 9.144933 31 C 8.979944 10.114067 10.200404 9.159586 7.895192 32 H 7.863259 8.312561 8.054159 7.301113 6.793845 33 H 9.097792 10.059907 10.117573 9.212746 8.157649 34 H 5.122231 6.015255 5.862929 4.746648 3.557327 35 H 6.804018 8.074536 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288874 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061621 8.690713 7.419073 6.433225 42 H 11.932222 12.932249 12.766459 11.558674 10.435728 43 H 11.063351 12.226197 12.334886 11.287930 10.022118 44 H 7.104905 8.264785 8.581046 7.804160 6.566974 45 H 5.426135 6.531035 6.836354 6.118683 4.925840 46 H 6.444850 7.430746 7.308456 6.149023 4.919350 47 H 6.777246 7.931299 8.083843 7.115975 5.805079 48 H 7.833632 8.935937 8.936111 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495052 7.264920 7.268806 33 H 3.144003 3.636074 4.050612 4.069369 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213571 37 H 8.343085 9.152523 10.522668 11.167963 10.523652 38 H 10.065108 10.645773 12.031841 12.861320 12.395014 39 H 8.165880 8.204640 9.489145 10.621785 10.600082 40 H 5.909473 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436906 4.969703 4.928092 0.000000 35 H 2.830112 7.123371 4.804316 3.491885 0.000000 36 H 7.853697 8.695360 8.562204 5.242910 5.204746 37 H 9.145787 8.313500 9.276266 5.649031 6.816194 38 H 11.047806 9.062144 10.901317 7.037898 8.943669 39 H 9.458340 7.363668 9.485188 5.033745 8.086504 40 H 7.138372 6.440993 7.567633 2.774483 5.629788 41 H 3.369232 5.303937 4.179178 3.168277 4.521699 42 H 3.390745 8.052887 4.836592 6.932971 6.062349 43 H 2.135914 8.060533 4.146371 6.558652 4.573265 44 H 2.800121 5.152982 2.699873 3.637907 2.572082 45 H 4.103608 4.586087 3.797627 2.551771 3.016620 46 H 4.248953 7.402226 6.237028 2.666750 3.062500 47 H 4.430938 8.585878 6.843248 3.901286 2.516596 48 H 3.068136 7.892712 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315591 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816834 10.106201 7.359024 5.454682 42 H 11.094026 12.251209 13.933172 11.597917 9.507667 43 H 9.722772 11.168833 13.144499 11.562313 9.247864 44 H 6.042575 7.113365 9.072077 8.320284 6.123826 45 H 4.824904 5.522101 7.348621 6.693080 4.614352 46 H 5.813771 6.882160 8.457147 6.374373 4.037619 47 H 5.374001 6.966380 8.862346 7.533020 5.145532 48 H 6.704004 8.113989 9.926098 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496107 6.397848 6.060036 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920126 4.819582 48 H 3.556894 5.136203 4.548397 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716142507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000005 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2069 1015. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 -0.000000798 -0.000000618 2 9 0.000000037 -0.000000003 -0.000000052 3 9 0.000000771 0.000001222 0.000000484 4 8 0.000000190 0.000000307 0.000000058 5 7 -0.000000446 0.000000097 0.000000754 6 7 -0.000000538 0.000000253 0.000000570 7 7 -0.000000437 0.000000612 0.000001140 8 7 0.000000009 -0.000000282 -0.000000360 9 7 -0.000000417 -0.000000348 -0.000000163 10 6 -0.000000693 0.000000457 0.000000913 11 6 -0.000000440 0.000000332 0.000000695 12 6 -0.000000266 0.000000016 0.000000228 13 6 0.000000157 0.000000122 0.000000064 14 6 0.000000219 -0.000000167 -0.000000314 15 6 0.000000592 0.000000007 -0.000000502 16 6 0.000000089 -0.000000386 -0.000000357 17 6 -0.000000192 -0.000000854 -0.000000637 18 6 -0.000000196 -0.000000553 -0.000000428 19 6 0.000000009 -0.000000621 0.000000123 20 6 -0.000000228 -0.000000506 -0.000000395 21 6 -0.000000389 -0.000000830 -0.000000335 22 6 -0.000000565 -0.000000715 -0.000000326 23 6 -0.000000402 -0.000000384 -0.000000295 24 6 0.000000012 -0.000000198 -0.000000259 25 6 0.000000029 -0.000000224 -0.000000288 26 6 0.000000269 0.000000359 0.000000160 27 6 0.000000470 0.000000679 0.000000275 28 6 0.000000635 0.000000911 0.000000319 29 6 0.000000563 0.000000839 0.000000298 30 6 0.000000360 0.000000533 0.000000176 31 6 0.000000201 0.000000332 0.000000066 32 1 -0.000000721 0.000000541 0.000001128 33 1 -0.000000447 0.000000436 0.000000657 34 1 0.000000102 0.000000122 0.000000043 35 1 0.000000136 -0.000000232 -0.000000365 36 1 -0.000000345 -0.000001086 -0.000000754 37 1 -0.000000555 -0.000001047 -0.000000505 38 1 -0.000000610 -0.000000986 -0.000000371 39 1 0.000000147 0.000000025 -0.000000074 40 1 0.000000191 -0.000000029 -0.000000209 41 1 0.000000484 0.000000758 0.000000308 42 1 0.000000684 0.000001021 0.000000369 43 1 0.000000340 0.000000449 0.000000127 44 1 -0.000000360 -0.000000121 0.000000190 45 1 -0.000000394 -0.000000206 0.000000131 46 1 0.000000677 0.000000145 -0.000000448 47 1 0.000000665 -0.000000180 -0.000000752 48 1 0.000000713 0.000000178 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000044 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 87 Trust test= 0.00D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00186 0.00243 0.00300 0.00358 0.00677 Eigenvalues --- 0.00819 0.00967 0.01401 0.01578 0.01635 Eigenvalues --- 0.01795 0.01877 0.02030 0.02061 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02185 Eigenvalues --- 0.02197 0.02204 0.02209 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02268 0.02277 0.02387 Eigenvalues --- 0.02437 0.02480 0.02953 0.03148 0.04438 Eigenvalues --- 0.04709 0.04865 0.05188 0.05417 0.05558 Eigenvalues --- 0.05607 0.05995 0.06509 0.06772 0.07328 Eigenvalues --- 0.07379 0.08312 0.08878 0.09675 0.12593 Eigenvalues --- 0.15003 0.15361 0.15858 0.15929 0.15980 Eigenvalues --- 0.15990 0.16000 0.16006 0.16008 0.16013 Eigenvalues --- 0.16014 0.16113 0.16158 0.16871 0.18833 Eigenvalues --- 0.19121 0.19784 0.21131 0.21910 0.22041 Eigenvalues --- 0.22279 0.22793 0.23014 0.23479 0.23721 Eigenvalues --- 0.24011 0.24425 0.24805 0.24882 0.24936 Eigenvalues --- 0.25086 0.25134 0.25296 0.25851 0.26671 Eigenvalues --- 0.27894 0.29230 0.30095 0.30450 0.31380 Eigenvalues --- 0.32932 0.33371 0.33946 0.34463 0.34530 Eigenvalues --- 0.34616 0.34699 0.34816 0.35115 0.35337 Eigenvalues --- 0.35416 0.35470 0.35486 0.35494 0.35519 Eigenvalues --- 0.35700 0.35994 0.36058 0.36284 0.36547 Eigenvalues --- 0.38607 0.39841 0.41456 0.42268 0.42494 Eigenvalues --- 0.43185 0.44372 0.45329 0.45500 0.46560 Eigenvalues --- 0.46819 0.46917 0.47343 0.47768 0.47804 Eigenvalues --- 0.48096 0.48284 0.49639 0.50784 0.51679 Eigenvalues --- 0.52836 0.53520 0.54508 0.56064 0.59199 Eigenvalues --- 0.63358 0.67310 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.49521167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85877143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65017 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 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2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.715030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962515 7.976545 6.690074 2 9 0 -2.017275 10.804819 2.789891 3 9 0 2.370995 9.380251 -0.060170 4 8 0 1.086104 8.435266 4.457238 5 7 0 1.114057 11.201001 5.099612 6 7 0 2.097954 10.929529 5.983450 7 7 0 2.721471 12.601866 4.591109 8 7 0 -0.484292 7.381171 6.490654 9 7 0 3.759708 4.203488 11.983769 10 6 0 3.035342 11.794245 5.636929 11 6 0 1.504587 12.195366 4.278938 12 6 0 -0.112837 10.439036 5.104447 13 6 0 -0.055275 9.197292 4.171208 14 6 0 -1.348781 8.336842 4.372337 15 6 0 -1.355710 7.109384 3.451680 16 6 0 -1.468514 7.891459 5.803972 17 6 0 -2.181141 7.280755 8.049664 18 6 0 -0.860613 7.035203 7.770817 19 6 0 2.978845 4.687741 11.271183 20 6 0 0.126608 6.441842 8.683644 21 6 0 -0.106661 6.376984 10.065277 22 6 0 0.822391 5.801190 10.916229 23 6 0 2.016680 5.281594 10.396192 24 6 0 2.265203 5.349675 9.018688 25 6 0 1.326835 5.924837 8.175845 26 6 0 0.059170 9.650887 2.719798 27 6 0 1.176775 9.302209 1.959857 28 6 0 1.284499 9.731886 0.645646 29 6 0 0.311463 10.509833 0.036794 30 6 0 -0.808052 10.865460 0.782487 31 6 0 -0.913197 10.435056 2.095241 32 1 0 3.978313 11.847430 6.164155 33 1 0 0.877873 12.587103 3.489871 34 1 0 0.930472 8.013149 5.323457 35 1 0 -2.212022 8.965325 4.135460 36 1 0 -2.731236 7.072841 8.956071 37 1 0 -1.014856 6.796765 10.485649 38 1 0 0.635231 5.758163 11.983814 39 1 0 3.189907 4.949400 8.616844 40 1 0 1.514993 5.971839 7.109132 41 1 0 1.957066 8.698075 2.405418 42 1 0 0.430819 10.827298 -0.992949 43 1 0 -1.601442 11.471658 0.359181 44 1 0 -0.937886 11.093229 4.816798 45 1 0 -0.267779 10.114804 6.135100 46 1 0 -0.468162 6.498726 3.631724 47 1 0 -2.244007 6.499185 3.635064 48 1 0 -1.360467 7.415312 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909587 0.000000 3 F 8.716795 5.423021 0.000000 4 O 4.646213 4.245678 4.790711 0.000000 5 N 5.435543 3.911139 5.614123 2.839493 0.000000 6 N 5.901506 5.210516 6.245011 3.094272 1.350156 7 N 7.622791 5.378613 5.668865 4.478047 2.191980 8 N 2.556527 5.269445 7.420396 2.777056 4.368160 9 N 9.351334 12.707418 13.182710 9.039069 10.166429 10 C 7.187366 5.883326 6.222994 4.058810 2.081342 11 C 6.600533 4.068709 5.244368 3.787516 1.347138 12 C 4.086409 3.019577 5.827839 2.423105 1.444258 13 C 4.035710 2.888187 4.881068 1.401871 2.498824 14 C 2.847079 3.006980 5.879843 2.438352 3.846805 15 C 3.717659 3.812068 5.601630 2.954922 5.055369 16 C 1.739096 4.227705 7.165647 2.938621 4.256626 17 C 1.715562 6.333332 9.534109 4.991324 5.910116 18 C 2.544037 6.352755 8.790159 4.090195 5.328089 19 C 8.191614 11.589312 12.279604 8.003515 9.164512 20 C 3.984008 7.639903 9.493461 4.770417 6.039034 21 C 4.701754 8.728540 10.848182 6.091741 7.029874 22 C 6.076024 9.956775 11.648570 6.980434 7.942044 23 C 6.766865 10.229106 11.236549 6.788431 7.994240 24 C 6.296977 9.321809 9.933901 5.631871 7.135987 25 C 4.981520 8.000362 8.992336 4.493133 6.111170 26 C 5.262803 2.376571 3.625742 2.356062 3.029712 27 C 6.423866 3.626120 2.347927 2.645131 3.669797 28 C 7.592987 4.080524 1.342497 4.030982 4.693097 29 C 7.835982 3.617952 2.350964 4.944109 5.172426 30 C 6.920052 2.344263 3.608636 4.795567 4.737579 31 C 5.599685 1.355821 4.067472 3.684480 3.704413 32 H 7.964637 6.958432 6.885685 4.787620 3.123314 33 H 6.800524 3.471079 5.011597 4.268127 2.137364 34 H 4.126055 4.785561 5.738250 0.976084 3.200971 35 H 2.840243 2.287404 6.227320 3.355911 4.121970 36 H 2.450492 7.242871 10.613647 6.055393 6.833759 37 H 4.426245 8.734645 11.373332 6.590937 7.275916 38 H 6.774119 10.818168 12.696060 8.001220 8.788971 39 H 7.122384 9.764940 9.777199 5.820616 7.467436 40 H 4.923670 7.381765 7.984291 3.644854 5.616321 41 H 6.563624 4.514596 2.591491 2.244462 3.772796 42 H 8.869631 4.505945 2.593898 5.987967 6.142131 43 H 7.358569 2.554592 4.508891 5.765124 5.469815 44 H 4.161971 2.314436 6.137410 3.360147 2.074143 45 H 3.484502 3.837614 6.773777 2.732959 2.039983 46 H 4.214172 4.653049 5.476686 2.616754 5.173925 47 H 3.468707 4.393655 6.576742 3.938783 5.960584 48 H 4.611230 3.474205 4.883681 3.353699 5.265763 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417703 6.414113 0.000000 9 N 9.165418 11.236641 7.634364 0.000000 10 C 1.321554 1.358126 5.708931 9.921022 0.000000 11 C 2.204493 1.320416 5.658958 11.327846 2.085245 12 C 2.429162 3.602034 3.377883 10.060007 3.468596 13 C 3.304733 4.413362 2.976941 10.026379 4.294696 14 C 4.604096 5.899597 2.479500 10.055604 5.724802 15 C 5.738568 6.934627 3.173107 10.363797 6.782667 16 C 4.688473 6.419887 1.304078 8.895242 5.961909 17 C 5.991114 8.019441 2.306489 7.761472 7.307843 18 C 5.207070 7.343678 1.378452 6.864032 6.510025 19 C 8.227758 10.359681 6.488554 1.162767 9.069200 20 C 5.596122 7.837605 2.462669 5.394485 6.811124 21 C 6.499793 8.758653 3.732147 4.832547 7.670017 22 C 7.229054 9.479601 4.877445 3.510004 8.287633 23 C 7.167850 9.369210 5.090806 2.592462 8.130368 24 C 6.354165 8.509167 4.251782 3.512690 7.318599 25 C 5.517986 7.705716 2.870706 4.835514 6.619293 26 C 4.054996 4.392941 4.434672 11.366147 4.686282 27 C 4.436896 4.494142 5.194001 11.538947 4.815119 28 C 5.530661 5.086094 6.543592 12.854682 5.677295 29 C 6.223376 5.561162 7.216236 13.942402 6.358517 30 C 5.958103 5.475238 6.695391 13.809960 6.260984 31 C 4.942641 4.912762 5.369342 12.587750 5.475573 32 H 2.100226 2.150186 6.322098 9.609659 1.081661 33 H 3.233278 2.147509 6.161325 12.277470 3.145338 34 H 3.209965 4.979993 1.939923 8.177887 4.338828 35 H 5.084196 6.145844 3.322881 10.951374 6.147521 36 H 6.857958 8.908144 3.349941 7.715730 8.158540 37 H 6.858507 9.077716 4.072224 5.636126 8.055370 38 H 8.055244 10.287894 5.836291 3.489895 9.081727 39 H 6.624883 8.659458 4.892232 3.495317 7.466973 40 H 5.117196 7.193976 2.523067 5.650477 6.195099 41 H 4.219189 4.538849 4.937977 10.732923 4.603435 42 H 7.173558 6.291095 8.289604 14.944951 7.188450 43 H 6.753654 6.154199 7.454869 14.720709 7.032670 44 H 3.256409 3.964570 4.097184 10.995517 4.117108 45 H 2.506684 4.183898 2.765148 9.239655 3.738890 46 H 5.634499 6.952877 2.992064 9.638446 6.658671 47 H 6.632909 7.925446 3.468269 10.536398 7.740584 48 H 6.093640 6.953550 4.180973 11.328266 6.997048 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381306 1.554406 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893460 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969402 2.523561 1.504088 2.481460 17 C 7.208077 4.788207 4.820253 3.915466 4.674630 18 C 6.664434 4.388027 4.275556 3.671817 4.348054 19 C 10.364813 8.981343 8.941564 8.924033 9.262686 20 C 7.375859 5.370805 5.290336 4.935095 5.478716 21 C 8.362500 6.411719 6.534280 6.147639 6.770244 22 C 9.241456 7.494069 7.602572 7.346158 7.885112 23 C 9.245717 7.690034 7.640426 7.546370 7.933479 24 C 8.361056 6.846748 6.609601 6.600957 6.870165 25 C 7.384918 5.646604 5.353158 5.238641 5.560300 26 C 3.315799 2.517402 1.524939 2.537701 2.999462 27 C 3.722359 3.583841 2.533580 3.623593 3.667082 28 C 4.395223 4.725834 3.809248 4.771639 4.660691 29 C 4.718088 5.085877 4.353233 5.125937 5.099407 30 C 4.397968 4.398238 3.851349 4.424174 4.640325 31 C 3.703094 3.113826 2.564709 3.126884 3.618817 32 H 3.129604 4.454668 5.221581 6.626672 7.632719 33 H 1.081136 2.864009 3.581314 4.878674 5.915721 34 H 4.348744 2.649790 1.923946 2.490864 3.089817 35 H 4.926148 2.741776 2.169480 1.093748 2.155305 36 H 8.127609 5.746503 5.879538 4.951716 5.673775 37 H 8.603240 6.560268 6.823158 6.313155 7.049159 38 H 10.077623 8.354393 8.563949 8.277710 8.864929 39 H 8.611722 7.306241 6.952659 7.077450 7.211594 40 H 6.836841 5.159888 4.636882 4.613511 4.786638 41 H 3.993227 3.821021 2.723371 3.863662 3.820090 42 H 5.551341 6.133885 5.437070 6.177025 6.063769 43 H 5.053283 5.079350 4.700524 5.098660 5.352884 44 H 2.733071 1.091520 2.188691 2.822065 4.231919 45 H 3.303840 1.091503 2.178040 2.727095 4.173354 46 H 6.063195 4.221518 2.782764 2.168563 1.092273 47 H 6.849307 4.714170 3.515363 2.173012 1.093181 48 H 5.880295 4.242539 2.829618 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741654 6.612667 5.701278 0.000000 20 C 3.596987 2.536023 1.469671 4.231723 0.000000 21 C 4.723028 3.030341 2.503246 3.718615 1.402687 22 C 5.979351 4.407665 3.774772 2.452765 2.424661 23 C 6.328227 5.208123 4.271598 1.429696 2.802029 24 C 5.543979 4.943486 3.764161 2.453808 2.424597 25 C 4.160211 3.763021 2.486340 3.720304 1.402033 26 C 3.865428 6.248519 5.761996 10.309389 6.772738 27 C 4.874935 7.242073 6.561823 10.547111 7.381995 28 C 6.129811 8.534529 7.914649 11.883444 8.762106 29 C 6.579099 8.991446 8.559318 12.931480 9.557758 30 C 5.873347 8.218719 7.969341 12.748236 9.103311 31 C 4.531330 6.856562 6.616187 11.505543 7.773931 32 H 6.741467 7.896110 7.010999 8.851091 7.099566 33 H 5.736695 7.635876 7.223048 11.285513 8.081083 34 H 2.449661 4.201278 3.186524 7.115448 3.795531 35 H 2.118944 4.261423 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607077 2.939327 37 H 4.829312 2.743810 2.729643 4.584178 2.162436 38 H 6.867834 5.072256 4.649486 2.673232 3.408407 39 H 6.186182 5.882607 4.633902 2.675542 3.408174 40 H 3.780171 4.032278 2.685530 4.595045 2.151186 41 H 4.892382 7.140803 6.284263 9.784099 6.917896 42 H 7.643609 10.058288 9.635942 13.949750 10.628322 43 H 6.517764 8.777428 8.669678 13.640834 9.878355 44 H 3.392257 5.150928 5.019938 9.901017 6.141746 45 H 2.548465 3.918972 3.537084 8.146958 4.487902 46 H 2.767502 4.802505 4.192125 8.574547 5.087129 47 H 2.691463 4.483692 4.393808 9.427079 5.577747 48 H 3.436175 5.707910 5.404760 10.243043 6.527616 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043755 9.087582 9.047076 7.939964 6.727472 27 C 8.712174 9.622853 9.383098 8.162983 7.075851 28 C 10.095550 11.006760 10.743106 9.501231 8.437968 29 C 10.854756 11.865684 11.728570 10.541288 9.396665 30 C 10.334822 11.445431 11.470919 10.378043 9.144902 31 C 8.979973 10.114089 10.200399 9.159555 7.895160 32 H 7.863304 8.312585 8.054089 7.300954 6.793699 33 H 9.097848 10.059944 10.117540 9.212647 8.157555 34 H 5.122259 6.015275 5.862924 4.746613 3.557284 35 H 6.804027 8.074543 8.405270 7.547475 6.171935 36 H 2.933078 4.252949 5.274962 5.285605 4.288892 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157792 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265583 9.061640 8.690705 7.419034 6.433185 42 H 11.932248 12.932270 12.766453 11.558642 10.435696 43 H 11.063380 12.226219 12.334881 11.287900 10.022089 44 H 7.104958 8.264823 8.581037 7.804106 6.566919 45 H 5.426191 6.531074 6.836342 6.118622 4.925774 46 H 6.444851 7.430753 7.308479 6.149063 4.919390 47 H 6.777227 7.931289 8.083862 7.116021 5.805125 48 H 7.833634 8.935943 8.936129 7.822029 6.540088 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725003 2.396369 1.385506 32 H 5.661103 5.657110 6.495083 7.264951 7.268831 33 H 3.143987 3.636044 4.050584 4.069351 3.624407 34 H 3.196935 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999207 5.054951 4.101715 36 H 7.302313 8.318030 9.605197 10.031172 9.213581 37 H 8.343140 9.152574 10.522719 11.168015 10.523706 38 H 10.065145 10.645809 12.031878 12.861356 12.395051 39 H 8.165822 8.204579 9.489086 10.621728 10.600028 40 H 5.909405 6.141725 7.481158 8.488806 8.328895 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974903 4.042821 45 H 3.462138 4.492182 5.717543 6.138477 5.431928 46 H 3.323523 3.655198 4.737278 5.442455 5.225135 47 H 4.009434 4.729165 5.642458 5.963494 5.409576 48 H 2.667160 3.192813 3.930581 4.238955 3.851448 31 32 33 34 35 31 C 0.000000 32 H 6.517494 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436905 4.969690 4.928069 0.000000 35 H 2.830114 7.123369 4.804322 3.491883 0.000000 36 H 7.853709 8.695375 8.562248 5.242916 5.204745 37 H 9.145842 8.313619 9.276386 5.649081 6.816213 38 H 11.047843 9.062219 10.901393 7.037932 8.943680 39 H 9.458287 7.363429 9.485034 5.033687 8.086488 40 H 7.138313 6.440769 7.567476 2.774391 5.629771 41 H 3.369231 5.303959 4.179144 3.168276 4.521699 42 H 3.390745 8.052920 4.836574 6.932970 6.062353 43 H 2.135915 8.060558 4.146377 6.558652 4.573269 44 H 2.800121 5.152981 2.699885 3.637906 2.572084 45 H 4.103606 4.586081 3.797633 2.551768 3.016611 46 H 4.248944 7.402228 6.237008 2.666761 3.062500 47 H 4.430935 8.585877 6.843242 3.901291 2.516598 48 H 3.068129 7.892723 5.739305 3.759901 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315553 0.000000 38 H 4.714733 2.458858 0.000000 39 H 6.299524 4.958349 4.303133 0.000000 40 H 4.759605 4.299012 4.958040 2.474655 0.000000 41 H 8.217823 8.816883 10.106236 7.358959 5.454605 42 H 11.094031 12.251260 13.933209 11.597861 9.507609 43 H 9.722785 11.168888 13.144537 11.562261 9.247811 44 H 6.042615 7.113465 9.072141 8.320196 6.123727 45 H 4.824939 5.522208 7.348688 6.692984 4.614235 46 H 5.813757 6.882150 8.457146 6.374426 4.037682 47 H 5.373973 6.966339 8.862322 7.533086 5.145612 48 H 6.703988 8.113983 9.926099 8.087193 5.701118 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974716 4.522595 0.000000 45 H 4.568105 7.197553 6.081197 1.773211 0.000000 46 H 3.496097 6.397836 6.060026 4.768070 4.402620 47 H 4.898587 6.877918 5.989139 4.920130 4.819580 48 H 3.556897 5.136198 4.548388 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722048 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717961714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000034 -0.000019 0.000026 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000464 -0.000000734 -0.000000683 2 9 0.000000155 -0.000000085 -0.000000088 3 9 0.000001038 0.000001151 0.000000304 4 8 0.000000555 0.000000140 -0.000000130 5 7 -0.000000675 0.000001010 -0.000000368 6 7 -0.000000118 0.000000128 0.000001159 7 7 -0.000000959 0.000000557 0.000000745 8 7 -0.000000294 -0.000000216 -0.000000416 9 7 -0.000000229 -0.000000475 -0.000000016 10 6 -0.000000384 0.000000292 0.000001125 11 6 -0.000000682 0.000000081 0.000001133 12 6 -0.000000259 -0.000000786 -0.000000017 13 6 -0.000000410 0.000001076 -0.000000056 14 6 0.000000190 -0.000000179 -0.000000410 15 6 0.000000670 -0.000000045 -0.000000439 16 6 0.000000537 -0.000000402 -0.000000485 17 6 -0.000000180 -0.000000685 -0.000000857 18 6 0.000000109 -0.000000861 -0.000000017 19 6 -0.000000545 -0.000000277 -0.000000347 20 6 -0.000000030 -0.000000601 -0.000000196 21 6 -0.000000476 -0.000000634 -0.000001057 22 6 0.000000003 -0.000000940 -0.000000375 23 6 -0.000000291 -0.000000470 -0.000000068 24 6 -0.000000242 -0.000000155 -0.000000204 25 6 -0.000000163 -0.000000271 -0.000000022 26 6 0.000000382 0.000000215 0.000000129 27 6 0.000000456 0.000000717 0.000000237 28 6 0.000000086 0.000001082 0.000000755 29 6 0.000000732 0.000000763 0.000000178 30 6 0.000000444 0.000000460 0.000000171 31 6 0.000000137 0.000000456 0.000000260 32 1 -0.000000637 0.000000571 0.000001162 33 1 -0.000000255 0.000000358 0.000000921 34 1 0.000000079 -0.000000040 0.000000378 35 1 0.000000103 -0.000000265 -0.000000359 36 1 -0.000000201 -0.000001151 -0.000000689 37 1 -0.000000532 -0.000000954 -0.000000477 38 1 -0.000000575 -0.000000940 -0.000000335 39 1 0.000000054 -0.000000007 0.000000016 40 1 0.000000099 -0.000000046 -0.000000151 41 1 0.000000524 0.000000794 0.000000258 42 1 0.000000670 0.000001003 0.000000420 43 1 0.000000312 0.000000442 0.000000173 44 1 -0.000000290 -0.000000097 0.000000067 45 1 -0.000000438 -0.000000124 0.000000307 46 1 0.000000629 0.000000154 -0.000000495 47 1 0.000000628 -0.000000192 -0.000000749 48 1 0.000000738 0.000000178 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000708 RMS 0.000000132 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 88 DE= 2.23D-11 DEPred=-2.72D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00275 0.00315 0.00368 0.00648 Eigenvalues --- 0.00802 0.00967 0.01421 0.01534 0.01625 Eigenvalues --- 0.01796 0.01876 0.02027 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02227 0.02234 Eigenvalues --- 0.02250 0.02255 0.02267 0.02283 0.02387 Eigenvalues --- 0.02443 0.02480 0.02955 0.03144 0.04433 Eigenvalues --- 0.04692 0.04890 0.05175 0.05400 0.05559 Eigenvalues --- 0.05597 0.05979 0.06507 0.06734 0.07256 Eigenvalues --- 0.07327 0.08313 0.08875 0.09652 0.12546 Eigenvalues --- 0.15008 0.15299 0.15816 0.15926 0.15979 Eigenvalues --- 0.15989 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16017 0.16110 0.16157 0.16882 0.18826 Eigenvalues --- 0.19141 0.19461 0.21139 0.21920 0.21950 Eigenvalues --- 0.22226 0.22847 0.23061 0.23502 0.23708 Eigenvalues --- 0.23990 0.24024 0.24751 0.24883 0.24914 Eigenvalues --- 0.25085 0.25122 0.25296 0.25847 0.26597 Eigenvalues --- 0.27836 0.29243 0.30027 0.30390 0.31316 Eigenvalues --- 0.32795 0.33342 0.34064 0.34455 0.34530 Eigenvalues --- 0.34614 0.34696 0.34822 0.35046 0.35337 Eigenvalues --- 0.35417 0.35468 0.35485 0.35494 0.35516 Eigenvalues --- 0.35695 0.35992 0.36031 0.36333 0.36503 Eigenvalues --- 0.38609 0.39826 0.41397 0.42290 0.42410 Eigenvalues --- 0.43083 0.44351 0.45136 0.45407 0.46552 Eigenvalues --- 0.46753 0.46925 0.47318 0.47698 0.47826 Eigenvalues --- 0.48082 0.48289 0.49525 0.50551 0.51188 Eigenvalues --- 0.52761 0.53539 0.54510 0.56000 0.59150 Eigenvalues --- 0.63019 0.67011 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.24112684D-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: 0.32858 0.67142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 0.00000 2.72925 R10 2.49738 0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 0.00000 -0.00000 0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 0.00000 2.13990 A41 2.16155 0.00000 -0.00000 0.00000 -0.00000 2.16155 A42 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A43 2.10713 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24744 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 -0.00000 0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 -0.00000 0.00000 -0.00000 2.11618 A49 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 0.00000 2.07381 A51 2.10921 -0.00000 -0.00000 0.00000 -0.00000 2.10921 A52 2.09766 0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 0.00000 2.07614 A54 2.09137 -0.00000 -0.00000 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2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 -0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 -0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11717 0.00000 0.00001 0.00000 0.00001 3.11718 D3 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 -0.00000 0.00000 -3.11015 D5 1.24154 -0.00000 0.00000 -0.00000 0.00000 1.24154 D6 -0.86516 0.00000 0.00000 -0.00000 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-3.13418 0.00000 -0.00000 0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 -0.00000 0.00000 -0.00000 3.13834 D100 0.00439 0.00000 -0.00000 0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 -0.00000 0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 0.00000 -3.13856 D108 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.212374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976561 6.690077 2 9 0 -2.017277 10.804805 2.789888 3 9 0 2.371013 9.380274 -0.060159 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114039 11.201013 5.099612 6 7 0 2.097950 10.929544 5.983436 7 7 0 2.721430 12.601903 4.591106 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759692 4.203451 11.983765 10 6 0 3.035323 11.794274 5.636913 11 6 0 1.504548 12.195392 4.278945 12 6 0 -0.112845 10.439032 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348773 8.336831 4.372333 15 6 0 -1.355687 7.109372 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280773 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978832 4.687712 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377039 10.065284 22 6 0 0.822416 5.801238 10.916236 23 6 0 2.016672 5.281573 10.396191 24 6 0 2.265167 5.349596 9.018679 25 6 0 1.326804 5.924767 8.175837 26 6 0 0.059176 9.650888 2.719801 27 6 0 1.176786 9.302219 1.959864 28 6 0 1.284511 9.731899 0.645654 29 6 0 0.311472 10.509839 0.036799 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435051 2.095242 32 1 0 3.978301 11.847466 6.164129 33 1 0 0.877820 12.587131 3.489891 34 1 0 0.930480 8.013149 5.323459 35 1 0 -2.212017 8.965307 4.135450 36 1 0 -2.731223 7.072867 8.956079 37 1 0 -1.014799 6.796876 10.485660 38 1 0 0.635279 5.758257 11.983827 39 1 0 3.189846 4.949269 8.616830 40 1 0 1.514940 5.971725 7.109118 41 1 0 1.957081 8.698091 2.405426 42 1 0 0.430829 10.827306 -0.992944 43 1 0 -1.601442 11.471650 0.359181 44 1 0 -0.937901 11.093216 4.816801 45 1 0 -0.267782 10.114799 6.135103 46 1 0 -0.468137 6.498719 3.631731 47 1 0 -2.243982 6.499168 3.635059 48 1 0 -1.360438 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435520 3.911131 5.614117 2.839499 0.000000 6 N 5.901495 5.210509 6.244986 3.094267 1.350156 7 N 7.622768 5.378596 5.668858 4.478059 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368172 9 N 9.351333 12.707424 13.182717 9.039075 10.166461 10 C 7.187352 5.883313 6.222969 4.058812 2.081342 11 C 6.600504 4.068694 5.244376 3.787531 1.347138 12 C 4.086385 3.019577 5.827838 2.423105 1.444258 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717674 3.812073 5.601634 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333319 9.534109 4.991320 5.910099 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589317 12.279611 8.003521 9.164541 20 C 3.984008 7.639901 9.493463 4.770419 6.039044 21 C 4.701755 8.728520 10.848167 6.091723 7.029841 22 C 6.076025 9.956760 11.648558 6.980420 7.942023 23 C 6.766863 10.229109 11.236554 6.788436 7.994264 24 C 6.296975 9.321828 9.933925 5.631898 7.136054 25 C 4.981517 8.000381 8.992359 4.493163 6.111236 26 C 5.262795 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693090 29 C 7.835976 3.617952 2.350964 4.944109 5.172418 30 C 6.920044 2.344263 3.608636 4.795567 4.737570 31 C 5.599675 1.355821 4.067471 3.684480 3.704404 32 H 7.964628 6.958419 6.885649 4.787619 3.123314 33 H 6.800488 3.471062 5.011628 4.268150 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200981 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242858 10.613646 6.055388 6.833738 37 H 4.426248 8.734607 11.373301 6.590902 7.275843 38 H 6.774121 10.818143 12.696038 8.001196 8.788927 39 H 7.122380 9.764973 9.777240 5.820660 7.467537 40 H 4.923665 7.381799 7.984334 3.644914 5.616430 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142122 43 H 7.358559 2.554592 4.508891 5.765124 5.469805 44 H 4.161937 2.314435 6.137412 3.360147 2.074141 45 H 3.484478 3.837617 6.773775 2.732958 2.039984 46 H 4.214186 4.653054 5.476695 2.616751 5.173928 47 H 3.468732 4.393657 6.576746 3.938782 5.960585 48 H 4.611244 3.474212 4.883682 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417721 6.414131 0.000000 9 N 9.165460 11.236699 7.634363 0.000000 10 C 1.321554 1.358126 5.708951 9.921080 0.000000 11 C 2.204493 1.320416 5.658971 11.327888 2.085245 12 C 2.429163 3.602034 3.377886 10.060020 3.468596 13 C 3.304728 4.413363 2.976944 10.026385 4.294693 14 C 4.604097 5.899598 2.479498 10.055603 5.724803 15 C 5.738564 6.934629 3.173098 10.363782 6.782664 16 C 4.688478 6.419888 1.304078 8.895241 5.961914 17 C 5.991108 8.019426 2.306489 7.761470 7.307837 18 C 5.207079 7.343684 1.378452 6.864031 6.510036 19 C 8.227798 10.359733 6.488554 1.162767 9.069255 20 C 5.596142 7.837625 2.462670 5.394484 6.811149 21 C 6.499765 8.758624 3.732142 4.832547 7.669992 22 C 7.229040 9.479587 4.877441 3.510004 8.287622 23 C 7.167885 9.369254 5.090806 2.592462 8.130414 24 C 6.354249 8.509262 4.251786 3.512690 7.318699 25 C 5.518068 7.705805 2.870712 4.835513 6.619387 26 C 4.054982 4.392934 4.434674 11.366153 4.686268 27 C 4.436875 4.494138 5.194003 11.538953 4.815100 28 C 5.530638 5.086084 6.543594 12.854689 5.677271 29 C 6.223356 5.561146 7.216237 13.942409 6.358493 30 C 5.958086 5.475220 6.695392 13.809967 6.260962 31 C 4.942628 4.912747 5.369342 12.587756 5.475556 32 H 2.100226 2.150186 6.322121 9.609730 1.081661 33 H 3.233278 2.147509 6.161335 12.277507 3.145338 34 H 3.209971 4.980011 1.939927 8.177892 4.338839 35 H 5.084200 6.145841 3.322882 10.951376 6.147522 36 H 6.857949 8.908123 3.349940 7.715724 8.158529 37 H 6.858438 9.077639 4.072214 5.636127 8.055298 38 H 8.055203 10.287850 5.836286 3.489896 9.081686 39 H 6.625005 8.659601 4.892238 3.495314 7.467120 40 H 5.117326 7.194113 2.523077 5.650477 6.195242 41 H 4.219169 4.538852 4.937981 10.732930 4.603419 42 H 7.173537 6.291078 8.289605 14.944958 7.188423 43 H 6.753638 6.154176 7.454869 14.720715 7.032648 44 H 3.256412 3.964566 4.097183 10.995527 4.117109 45 H 2.506691 4.183898 2.765154 9.239666 3.738895 46 H 5.634494 6.952884 2.992053 9.638426 6.658670 47 H 6.632909 7.925448 3.468261 10.536380 7.740584 48 H 6.093631 6.953548 4.180964 11.328250 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969396 2.523560 1.504088 2.481461 17 C 7.208055 4.788186 4.820245 3.915466 4.674638 18 C 6.664433 4.388020 4.275554 3.671817 4.348053 19 C 10.364851 8.981355 8.941570 8.924031 9.262672 20 C 7.375871 5.370804 5.290337 4.935094 5.478710 21 C 8.362466 6.411685 6.534261 6.147633 6.770245 22 C 9.241436 7.494045 7.602558 7.346153 7.885110 23 C 9.245748 7.690043 7.640431 7.546369 7.933467 24 C 8.361133 6.846788 6.609626 6.600960 6.870144 25 C 7.384991 5.646645 5.353184 5.238646 5.560280 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640331 31 C 3.703085 3.113825 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221576 6.626673 7.632715 33 H 1.081136 2.864008 3.581323 4.878675 5.915730 34 H 4.348761 2.649792 1.923948 2.490864 3.089811 35 H 4.926144 2.741778 2.169481 1.093748 2.155305 36 H 8.127582 5.746479 5.879530 4.951717 5.673786 37 H 8.603162 6.560203 6.823120 6.313143 7.049166 38 H 10.077576 8.354352 8.563925 8.277702 8.864931 39 H 8.611839 7.306305 6.952699 7.077457 7.211567 40 H 6.836959 5.159963 4.636932 4.613520 4.786606 41 H 3.993241 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053269 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063205 4.221516 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453808 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914648 11.883450 8.762107 29 C 6.579098 8.991441 8.559317 12.931486 9.557758 30 C 5.873345 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741474 7.896109 7.011015 8.851157 7.099598 33 H 5.736690 7.635849 7.223043 11.285546 8.081090 34 H 2.449661 4.201275 3.186523 7.115453 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643608 10.058283 9.635941 13.949756 10.628322 43 H 6.517761 8.777419 8.669674 13.640838 9.878353 44 H 3.392246 5.150900 5.019925 9.901025 6.141740 45 H 2.548462 3.918950 3.537076 8.146967 4.487900 46 H 2.767501 4.802512 4.192122 8.574528 5.087119 47 H 2.691466 4.483708 4.393809 9.427063 5.577742 48 H 3.436175 5.707918 5.404758 10.243029 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939986 6.727495 27 C 8.712157 9.622840 9.383103 8.163007 7.075875 28 C 10.095533 11.006747 10.743111 9.501254 8.437992 29 C 10.854739 11.865671 11.728575 10.541310 9.396687 30 C 10.334804 11.445417 11.470923 10.378064 9.144923 31 C 8.979954 10.114075 10.200402 9.159575 7.895182 32 H 7.863285 8.312581 8.054147 7.301068 6.793803 33 H 9.097812 10.059921 10.117566 9.212717 8.157621 34 H 5.122241 6.015262 5.862928 4.746636 3.557312 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288880 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690712 7.419060 6.433212 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226204 12.334884 11.287920 10.022108 44 H 7.104921 8.264796 8.581042 7.804140 6.566953 45 H 5.426153 6.531047 6.836349 6.118660 4.925816 46 H 6.444850 7.430748 7.308463 6.149036 4.919363 47 H 6.777239 7.931295 8.083849 7.115989 5.805094 48 H 7.833632 8.935938 8.936116 7.822009 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657085 6.495051 7.264919 7.268805 33 H 3.144000 3.636070 4.050608 4.069365 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343104 9.152540 10.522686 11.167981 10.523671 38 H 10.065121 10.645785 12.031854 12.861332 12.395026 39 H 8.165861 8.204620 9.489126 10.621766 10.600064 40 H 5.909450 6.141772 7.481201 8.488846 8.328933 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655206 4.737287 5.442464 5.225144 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969700 4.928088 0.000000 35 H 2.830113 7.123370 4.804315 3.491884 0.000000 36 H 7.853700 8.695371 8.562214 5.242911 5.204745 37 H 9.145806 8.313551 9.276306 5.649048 6.816201 38 H 11.047819 9.062182 10.901344 7.037910 8.943673 39 H 9.458322 7.363595 9.485142 5.033725 8.086498 40 H 7.138352 6.440922 7.567584 2.774452 5.629781 41 H 3.369232 5.303936 4.179174 3.168276 4.521699 42 H 3.390745 8.052886 4.836589 6.932970 6.062351 43 H 2.135914 8.060533 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016619 46 H 4.248951 7.402225 6.237025 2.666753 3.062500 47 H 4.430938 8.585877 6.843246 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958349 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816852 10.106214 7.359003 5.454657 42 H 11.094027 12.251227 13.933185 11.597899 9.507648 43 H 9.722775 11.168852 13.144512 11.562295 9.247846 44 H 6.042584 7.113397 9.072097 8.320253 6.123791 45 H 4.824914 5.522137 7.348643 6.693046 4.614311 46 H 5.813767 6.882156 8.457146 6.374390 4.037639 47 H 5.373992 6.966366 8.862337 7.533041 5.145558 48 H 6.703999 8.113987 9.926098 8.087168 5.701091 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898591 6.877921 5.989142 4.920126 4.819582 48 H 3.556895 5.136203 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717359257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000021 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000000786 -0.000000643 2 9 0.000000028 0.000000006 -0.000000030 3 9 0.000000767 0.000001226 0.000000489 4 8 0.000000155 0.000000272 0.000000184 5 7 -0.000000444 0.000000115 0.000000557 6 7 -0.000000535 0.000000276 0.000000666 7 7 -0.000000545 0.000000492 0.000001087 8 7 0.000000062 -0.000000299 -0.000000332 9 7 -0.000000329 -0.000000397 -0.000000088 10 6 -0.000000598 0.000000518 0.000000919 11 6 -0.000000417 0.000000444 0.000000798 12 6 -0.000000270 0.000000003 0.000000240 13 6 0.000000113 0.000000068 0.000000027 14 6 0.000000210 -0.000000098 -0.000000304 15 6 0.000000594 0.000000020 -0.000000508 16 6 0.000000063 -0.000000393 -0.000000393 17 6 -0.000000282 -0.000000867 -0.000000569 18 6 -0.000000123 -0.000000541 -0.000000522 19 6 -0.000000369 -0.000000393 -0.000000210 20 6 -0.000000169 -0.000000558 -0.000000302 21 6 -0.000000410 -0.000000794 -0.000000391 22 6 -0.000000442 -0.000000774 -0.000000341 23 6 -0.000000204 -0.000000496 -0.000000181 24 6 -0.000000006 -0.000000213 -0.000000132 25 6 0.000000004 -0.000000238 -0.000000266 26 6 0.000000241 0.000000400 0.000000117 27 6 0.000000446 0.000000695 0.000000260 28 6 0.000000632 0.000000901 0.000000339 29 6 0.000000545 0.000000852 0.000000312 30 6 0.000000380 0.000000521 0.000000162 31 6 0.000000267 0.000000270 0.000000081 32 1 -0.000000739 0.000000536 0.000001127 33 1 -0.000000411 0.000000407 0.000000695 34 1 0.000000131 0.000000153 -0.000000033 35 1 0.000000147 -0.000000259 -0.000000367 36 1 -0.000000325 -0.000001094 -0.000000752 37 1 -0.000000539 -0.000001031 -0.000000506 38 1 -0.000000617 -0.000000968 -0.000000384 39 1 0.000000106 0.000000031 -0.000000072 40 1 0.000000177 -0.000000033 -0.000000197 41 1 0.000000488 0.000000766 0.000000301 42 1 0.000000682 0.000001021 0.000000372 43 1 0.000000337 0.000000449 0.000000129 44 1 -0.000000360 -0.000000118 0.000000174 45 1 -0.000000403 -0.000000223 0.000000149 46 1 0.000000672 0.000000137 -0.000000450 47 1 0.000000675 -0.000000174 -0.000000751 48 1 0.000000718 0.000000169 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000020 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 89 DE= 9.09D-13 DEPred=-6.21D-11 R=-1.46D-02 Trust test=-1.46D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00237 0.00301 0.00360 0.00673 Eigenvalues --- 0.00818 0.00965 0.01407 0.01571 0.01634 Eigenvalues --- 0.01795 0.01876 0.02028 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02197 0.02204 0.02208 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02268 0.02279 0.02388 Eigenvalues --- 0.02443 0.02479 0.02956 0.03150 0.04475 Eigenvalues --- 0.04717 0.04864 0.05176 0.05409 0.05554 Eigenvalues --- 0.05607 0.05989 0.06511 0.06753 0.07336 Eigenvalues --- 0.07380 0.08314 0.08871 0.09681 0.12580 Eigenvalues --- 0.14975 0.15351 0.15869 0.15929 0.15983 Eigenvalues --- 0.15994 0.16002 0.16007 0.16012 0.16016 Eigenvalues --- 0.16020 0.16113 0.16159 0.16878 0.18827 Eigenvalues --- 0.19100 0.19789 0.21148 0.21829 0.22072 Eigenvalues --- 0.22307 0.22788 0.23022 0.23480 0.23723 Eigenvalues --- 0.24017 0.24437 0.24805 0.24882 0.24935 Eigenvalues --- 0.25099 0.25126 0.25326 0.25860 0.26678 Eigenvalues --- 0.27946 0.29232 0.30117 0.30464 0.31465 Eigenvalues --- 0.32923 0.33355 0.33918 0.34457 0.34529 Eigenvalues --- 0.34622 0.34707 0.34816 0.35117 0.35338 Eigenvalues --- 0.35416 0.35471 0.35486 0.35496 0.35522 Eigenvalues --- 0.35700 0.35994 0.36061 0.36277 0.36536 Eigenvalues --- 0.38637 0.39806 0.41371 0.42276 0.42456 Eigenvalues --- 0.43216 0.44391 0.45403 0.45898 0.46563 Eigenvalues --- 0.46822 0.46938 0.47253 0.47751 0.47811 Eigenvalues --- 0.48083 0.48287 0.49742 0.50628 0.51800 Eigenvalues --- 0.52616 0.53503 0.54492 0.56019 0.59199 Eigenvalues --- 0.63239 0.67182 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.83373576D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83739 0.16261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R9 2.72925 0.00000 -0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 -0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.507076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017277 10.804808 2.789889 3 9 0 2.371010 9.380270 -0.060161 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114042 11.201011 5.099612 6 7 0 2.097950 10.929542 5.983440 7 7 0 2.721438 12.601896 4.591106 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759694 4.203458 11.983766 10 6 0 3.035327 11.794268 5.636916 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280769 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978834 4.687718 11.271182 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106637 6.377030 10.065282 22 6 0 0.822412 5.801230 10.916234 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265173 5.349609 9.018681 25 6 0 1.326809 5.924778 8.175838 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284509 9.731897 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978303 11.847459 6.164134 33 1 0 0.877830 12.587125 3.489887 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212018 8.965310 4.135452 36 1 0 -2.731225 7.072860 8.956077 37 1 0 -1.014808 6.796858 10.485658 38 1 0 0.635271 5.758242 11.983825 39 1 0 3.189856 4.949290 8.616833 40 1 0 1.514948 5.971744 7.109120 41 1 0 1.957078 8.698089 2.405424 42 1 0 0.430826 10.827305 -0.992945 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937899 11.093218 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468141 6.498720 3.631730 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614118 2.839498 0.000000 6 N 5.901498 5.210510 6.244991 3.094268 1.350156 7 N 7.622773 5.378599 5.668858 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351333 12.707422 13.182716 9.039074 10.166455 10 C 7.187355 5.883315 6.222973 4.058812 2.081342 11 C 6.600510 4.068697 5.244374 3.787528 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910103 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589315 12.279610 8.003520 9.164536 20 C 3.984008 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728522 10.848170 6.091726 7.029846 22 C 6.076025 9.956762 11.648560 6.980422 7.942026 23 C 6.766864 10.229108 11.236554 6.788435 7.994260 24 C 6.296975 9.321824 9.933922 5.631893 7.136043 25 C 4.981518 8.000378 8.992356 4.493158 6.111225 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964631 6.958421 6.885656 4.787619 3.123314 33 H 6.800496 3.471065 5.011621 4.268145 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055389 6.833742 37 H 4.426247 8.734613 11.373306 6.590907 7.275855 38 H 6.774121 10.818146 12.696042 8.001200 8.788933 39 H 7.122381 9.764967 9.777234 5.820653 7.467520 40 H 4.923665 7.381794 7.984328 3.644904 5.616413 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161944 2.314434 6.137411 3.360147 2.074142 45 H 3.484483 3.837615 6.773776 2.732959 2.039984 46 H 4.214183 4.653053 5.476694 2.616752 5.173927 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165452 11.236688 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921069 0.000000 11 C 2.204493 1.320416 5.658968 11.327880 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304729 4.413362 2.976944 10.026384 4.294693 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738565 6.934628 3.173100 10.363784 6.782664 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991110 8.019429 2.306489 7.761470 7.307839 18 C 5.207077 7.343683 1.378452 6.864030 6.510034 19 C 8.227790 10.359724 6.488553 1.162767 9.069244 20 C 5.596138 7.837621 2.462670 5.394484 6.811145 21 C 6.499769 8.758628 3.732143 4.832547 7.669995 22 C 7.229041 9.479589 4.877442 3.510004 8.287623 23 C 7.167879 9.369246 5.090806 2.592462 8.130406 24 C 6.354235 8.509246 4.251785 3.512689 7.318682 25 C 5.518055 7.705789 2.870711 4.835513 6.619371 26 C 4.054985 4.392935 4.434674 11.366152 4.686270 27 C 4.436880 4.494137 5.194003 11.538952 4.815104 28 C 5.530643 5.086085 6.543593 12.854688 5.677275 29 C 6.223360 5.561149 7.216237 13.942408 6.358497 30 C 5.958090 5.475223 6.695391 13.809965 6.260966 31 C 4.942630 4.912749 5.369342 12.587755 5.475559 32 H 2.100226 2.150186 6.322117 9.609717 1.081661 33 H 3.233278 2.147509 6.161333 12.277500 3.145338 34 H 3.209970 4.980007 1.939926 8.177891 4.338836 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908128 3.349940 7.715724 8.158532 37 H 6.858448 9.077651 4.072216 5.636127 8.055309 38 H 8.055209 10.287856 5.836287 3.489896 9.081692 39 H 6.624985 8.659576 4.892237 3.495314 7.467095 40 H 5.117305 7.194090 2.523076 5.650477 6.195218 41 H 4.219173 4.538850 4.937980 10.732929 4.603422 42 H 7.173541 6.291081 8.289605 14.944957 7.188428 43 H 6.753641 6.154180 7.454869 14.720713 7.032652 44 H 3.256411 3.964567 4.097183 10.995525 4.117109 45 H 2.506690 4.183898 2.765153 9.239664 3.738894 46 H 5.634496 6.952882 2.992055 9.638430 6.658671 47 H 6.632909 7.925447 3.468263 10.536384 7.740584 48 H 6.093633 6.953548 4.180966 11.328253 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788191 4.820247 3.915466 4.674636 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364844 8.981353 8.941569 8.924032 9.262675 20 C 7.375869 5.370805 5.290337 4.935095 5.478711 21 C 8.362471 6.411691 6.534264 6.147634 6.770245 22 C 9.241439 7.494049 7.602560 7.346154 7.885110 23 C 9.245742 7.690041 7.640430 7.546369 7.933469 24 C 8.361120 6.846781 6.609622 6.600959 6.870148 25 C 7.384979 5.646639 5.353180 5.238645 5.560284 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127588 5.746485 5.879531 4.951717 5.673784 37 H 8.603174 6.560213 6.823126 6.313144 7.049165 38 H 10.077583 8.354358 8.563928 8.277703 8.864931 39 H 8.611820 7.306295 6.952692 7.077456 7.211572 40 H 6.836940 5.159951 4.636924 4.613519 4.786611 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453808 2.424597 25 C 4.160213 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896110 7.011013 8.851145 7.099592 33 H 5.736691 7.635855 7.223044 11.285540 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392248 5.150906 5.019928 9.901024 6.141742 45 H 2.548463 3.918955 3.537078 8.146965 4.487901 46 H 2.767501 4.802510 4.192122 8.574531 5.087121 47 H 2.691465 4.483704 4.393809 9.427066 5.577743 48 H 3.436175 5.707916 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727492 27 C 8.712159 9.622842 9.383102 8.163003 7.075872 28 C 10.095536 11.006749 10.743110 9.501250 8.437988 29 C 10.854741 11.865673 11.728574 10.541306 9.396684 30 C 10.334806 11.445419 11.470922 10.378061 9.144920 31 C 8.979957 10.114077 10.200401 9.159572 7.895178 32 H 7.863287 8.312580 8.054136 7.301049 6.793786 33 H 9.097817 10.059925 10.117561 9.212705 8.157609 34 H 5.122244 6.015264 5.862927 4.746632 3.557308 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061631 8.690711 7.419057 6.433208 42 H 11.932233 12.932259 12.766457 11.558660 10.435714 43 H 11.063363 12.226206 12.334883 11.287916 10.022105 44 H 7.104927 8.264801 8.581041 7.804135 6.566948 45 H 5.426159 6.531051 6.836348 6.118654 4.925810 46 H 6.444850 7.430749 7.308466 6.149041 4.919367 47 H 6.777238 7.931294 8.083851 7.115995 5.805099 48 H 7.833633 8.935939 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495057 7.264925 7.268810 33 H 3.143997 3.636064 4.050603 4.069362 3.624408 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343109 9.152546 10.522691 11.167986 10.523676 38 H 10.065125 10.645789 12.031858 12.861336 12.395030 39 H 8.165855 8.204614 9.489120 10.621761 10.600058 40 H 5.909443 6.141764 7.481195 8.488840 8.328927 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928084 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853702 8.695373 8.562221 5.242912 5.204745 37 H 9.145811 8.313562 9.276319 5.649053 6.816202 38 H 11.047822 9.062187 10.901352 7.037913 8.943674 39 H 9.458317 7.363567 9.485123 5.033719 8.086497 40 H 7.138346 6.440897 7.567566 2.774442 5.629780 41 H 3.369232 5.303940 4.179168 3.168277 4.521699 42 H 3.390745 8.052893 4.836585 6.932971 6.062351 43 H 2.135914 8.060537 4.146370 6.558652 4.573267 44 H 2.800120 5.152982 2.699875 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402226 6.237021 2.666755 3.062500 47 H 4.430937 8.585877 6.843245 3.901288 2.516596 48 H 3.068134 7.892714 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816857 10.106218 7.358996 5.454649 42 H 11.094028 12.251232 13.933189 11.597893 9.507642 43 H 9.722777 11.168857 13.144515 11.562290 9.247841 44 H 6.042592 7.113408 9.072105 8.320244 6.123781 45 H 4.824920 5.522148 7.348650 6.693037 4.614299 46 H 5.813764 6.882155 8.457146 6.374396 4.037647 47 H 5.373988 6.966362 8.862335 7.533050 5.145568 48 H 6.703997 8.113986 9.926098 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402619 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136201 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717665954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000003 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2454 579. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000000777 -0.000000660 2 9 0.000000046 -0.000000009 -0.000000050 3 9 0.000000792 0.000001222 0.000000473 4 8 0.000000192 0.000000290 0.000000103 5 7 -0.000000406 0.000000310 0.000000490 6 7 -0.000000474 0.000000161 0.000000699 7 7 -0.000000694 0.000000627 0.000000972 8 7 0.000000032 -0.000000321 -0.000000303 9 7 -0.000000297 -0.000000429 -0.000000056 10 6 -0.000000618 0.000000399 0.000001028 11 6 -0.000000448 0.000000350 0.000000749 12 6 -0.000000303 -0.000000046 0.000000225 13 6 0.000000078 0.000000180 0.000000044 14 6 0.000000226 -0.000000127 -0.000000308 15 6 0.000000593 0.000000001 -0.000000510 16 6 0.000000018 -0.000000358 -0.000000433 17 6 -0.000000213 -0.000000841 -0.000000636 18 6 -0.000000106 -0.000000590 -0.000000397 19 6 -0.000000455 -0.000000329 -0.000000286 20 6 -0.000000159 -0.000000542 -0.000000371 21 6 -0.000000395 -0.000000786 -0.000000415 22 6 -0.000000333 -0.000000802 -0.000000358 23 6 -0.000000208 -0.000000497 -0.000000179 24 6 -0.000000076 -0.000000209 -0.000000098 25 6 0.000000031 -0.000000274 -0.000000203 26 6 0.000000281 0.000000368 0.000000123 27 6 0.000000453 0.000000697 0.000000260 28 6 0.000000576 0.000000929 0.000000362 29 6 0.000000574 0.000000833 0.000000306 30 6 0.000000380 0.000000520 0.000000164 31 6 0.000000226 0.000000304 0.000000093 32 1 -0.000000693 0.000000547 0.000001144 33 1 -0.000000363 0.000000388 0.000000758 34 1 0.000000116 0.000000118 0.000000033 35 1 0.000000152 -0.000000256 -0.000000361 36 1 -0.000000329 -0.000001098 -0.000000732 37 1 -0.000000549 -0.000001003 -0.000000492 38 1 -0.000000616 -0.000000944 -0.000000397 39 1 0.000000074 0.000000022 -0.000000069 40 1 0.000000166 -0.000000050 -0.000000200 41 1 0.000000488 0.000000768 0.000000302 42 1 0.000000683 0.000001018 0.000000379 43 1 0.000000337 0.000000444 0.000000133 44 1 -0.000000340 -0.000000136 0.000000188 45 1 -0.000000397 -0.000000202 0.000000148 46 1 0.000000671 0.000000141 -0.000000452 47 1 0.000000674 -0.000000176 -0.000000753 48 1 0.000000719 0.000000169 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000483 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 0.000000024 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 90 DE= -2.00D-11 DEPred=-2.51D-12 R= 7.98D+00 Trust test= 7.98D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00252 0.00303 0.00360 0.00658 Eigenvalues --- 0.00807 0.00966 0.01417 0.01552 0.01628 Eigenvalues --- 0.01795 0.01875 0.02026 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02227 0.02234 Eigenvalues --- 0.02249 0.02255 0.02267 0.02281 0.02388 Eigenvalues --- 0.02440 0.02481 0.02955 0.03148 0.04453 Eigenvalues --- 0.04702 0.04857 0.05180 0.05399 0.05559 Eigenvalues --- 0.05602 0.05979 0.06509 0.06748 0.07274 Eigenvalues --- 0.07356 0.08311 0.08880 0.09671 0.12565 Eigenvalues --- 0.15020 0.15336 0.15840 0.15927 0.15980 Eigenvalues --- 0.15987 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16016 0.16111 0.16147 0.16877 0.18806 Eigenvalues --- 0.19136 0.19557 0.21169 0.21929 0.22053 Eigenvalues --- 0.22238 0.22867 0.23048 0.23494 0.23715 Eigenvalues --- 0.24019 0.24149 0.24757 0.24886 0.24920 Eigenvalues --- 0.25088 0.25120 0.25302 0.25849 0.26615 Eigenvalues --- 0.27883 0.29248 0.30033 0.30427 0.31401 Eigenvalues --- 0.32839 0.33348 0.34043 0.34457 0.34529 Eigenvalues --- 0.34619 0.34704 0.34820 0.35090 0.35336 Eigenvalues --- 0.35416 0.35471 0.35488 0.35494 0.35519 Eigenvalues --- 0.35696 0.35992 0.36042 0.36303 0.36529 Eigenvalues --- 0.38614 0.39844 0.41305 0.42231 0.42395 Eigenvalues --- 0.43176 0.44363 0.45405 0.45626 0.46567 Eigenvalues --- 0.46750 0.46921 0.47325 0.47706 0.47823 Eigenvalues --- 0.48067 0.48293 0.49671 0.50588 0.51343 Eigenvalues --- 0.52655 0.53540 0.54480 0.56046 0.59189 Eigenvalues --- 0.63148 0.67088 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.66417832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28357505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 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-0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000023 0.000004 NO Predicted change in Energy=-5.676781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380281 -0.060156 4 8 0 1.086115 8.435274 4.457244 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097947 10.929552 5.983434 7 7 0 2.721416 12.601919 4.591107 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759684 4.203436 11.983764 10 6 0 3.035315 11.794288 5.636912 11 6 0 1.504535 12.195402 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978826 4.687700 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377063 10.065286 22 6 0 0.822427 5.801258 10.916238 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265152 5.349562 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284515 9.731904 0.645656 29 6 0 0.311473 10.509840 0.036800 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847484 6.164125 33 1 0 0.877803 12.587140 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731218 7.072874 8.956082 37 1 0 -1.014774 6.796924 10.485664 38 1 0 0.635300 5.758298 11.983832 39 1 0 3.189820 4.949212 8.616823 40 1 0 1.514917 5.971675 7.109111 41 1 0 1.957086 8.698098 2.405428 42 1 0 0.430830 10.827307 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093212 4.816802 45 1 0 -0.267783 10.114798 6.135104 46 1 0 -0.468126 6.498717 3.631735 47 1 0 -2.243971 6.499161 3.635056 48 1 0 -1.360425 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911128 5.614116 2.839500 0.000000 6 N 5.901491 5.210507 6.244981 3.094266 1.350156 7 N 7.622760 5.378591 5.668860 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166474 10 C 7.187347 5.883310 6.222966 4.058814 2.081342 11 C 6.600495 4.068690 5.244380 3.787536 1.347138 12 C 4.086377 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333316 9.534108 4.991319 5.910094 18 C 2.544037 6.352748 8.790160 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003524 9.164553 20 C 3.984007 7.639901 9.493464 4.770420 6.039049 21 C 4.701756 8.728511 10.848161 6.091715 7.029827 22 C 6.076025 9.956754 11.648553 6.980414 7.942015 23 C 6.766862 10.229110 11.236557 6.788438 7.994275 24 C 6.296973 9.321836 9.933936 5.631910 7.136083 25 C 4.981516 8.000390 8.992370 4.493176 6.111265 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964625 6.958415 6.885644 4.787621 3.123314 33 H 6.800477 3.471057 5.011636 4.268155 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840241 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055387 6.833732 37 H 4.426248 8.734591 11.373287 6.590886 7.275812 38 H 6.774122 10.818132 12.696029 8.001186 8.788908 39 H 7.122378 9.764987 9.777259 5.820679 7.467581 40 H 4.923662 7.381815 7.984353 3.644940 5.616479 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142121 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161925 2.314435 6.137414 3.360147 2.074141 45 H 3.484471 3.837618 6.773775 2.732957 2.039984 46 H 4.214190 4.653056 5.476698 2.616751 5.173929 47 H 3.468741 4.393657 6.576745 3.938781 5.960585 48 H 4.611249 3.474215 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165477 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921103 0.000000 11 C 2.204493 1.320416 5.658977 11.327904 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991107 8.019422 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378451 6.864030 6.510040 19 C 8.227814 10.359754 6.488553 1.162767 9.069276 20 C 5.596150 7.837633 2.462670 5.394483 6.811159 21 C 6.499753 8.758610 3.732140 4.832547 7.669979 22 C 7.229032 9.479580 4.877439 3.510004 8.287616 23 C 7.167900 9.369271 5.090806 2.592462 8.130433 24 C 6.354285 8.509302 4.251787 3.512689 7.318742 25 C 5.518104 7.705842 2.870714 4.835513 6.619427 26 C 4.054979 4.392934 4.434675 11.366156 4.686265 27 C 4.436872 4.494139 5.194004 11.538957 4.815098 28 C 5.530634 5.086084 6.543594 12.854692 5.677268 29 C 6.223351 5.561144 7.216237 13.942412 6.358488 30 C 5.958082 5.475216 6.695392 13.809969 6.260958 31 C 4.942624 4.912744 5.369343 12.587758 5.475553 32 H 2.100226 2.150186 6.322130 9.609758 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908117 3.349940 7.715720 8.158526 37 H 6.858406 9.077604 4.072210 5.636128 8.055264 38 H 8.055184 10.287829 5.836283 3.489896 9.081666 39 H 6.625059 8.659661 4.892241 3.495313 7.467183 40 H 5.117384 7.194172 2.523082 5.650477 6.195305 41 H 4.219165 4.538856 4.937982 10.732933 4.603418 42 H 7.173532 6.291076 8.289605 14.944961 7.188419 43 H 6.753635 6.154172 7.454869 14.720717 7.032643 44 H 3.256412 3.964565 4.097183 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952888 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536373 7.740585 48 H 6.093628 6.953548 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481460 17 C 7.208050 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388018 4.275553 3.671816 4.348051 19 C 10.364866 8.981360 8.941572 8.924030 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362452 6.411671 6.534252 6.147629 6.770245 22 C 9.241427 7.494036 7.602552 7.346150 7.885108 23 C 9.245760 7.690047 7.640433 7.546368 7.933461 24 C 8.361166 6.846806 6.609636 6.600961 6.870136 25 C 7.385023 5.646665 5.353196 5.238648 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085877 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746473 5.879527 4.951718 5.673790 37 H 8.603129 6.560175 6.823103 6.313137 7.049169 38 H 10.077556 8.354334 8.563914 8.277698 8.864932 39 H 8.611889 7.306334 6.952716 7.077460 7.211555 40 H 6.837010 5.159997 4.636954 4.613524 4.786592 41 H 3.993246 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133885 5.437070 6.177025 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741478 7.896109 7.011022 8.851183 7.099610 33 H 5.736688 7.635842 7.223043 11.285559 8.081094 34 H 2.449662 4.201275 3.186524 7.115455 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392242 5.150891 5.019921 9.901029 6.141739 45 H 2.548462 3.918944 3.537074 8.146971 4.487901 46 H 2.767501 4.802514 4.192119 8.574519 5.087114 47 H 2.691466 4.483713 4.393809 9.427056 5.577739 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863273 8.312576 8.054169 7.301117 6.793848 33 H 9.097797 10.059912 10.117576 9.212746 8.157648 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274952 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226198 12.334886 11.287928 10.022117 44 H 7.104906 8.264785 8.581045 7.804155 6.566969 45 H 5.426138 6.531036 6.836352 6.118678 4.925836 46 H 6.444848 7.430745 7.308455 6.149024 4.919350 47 H 6.777244 7.931297 8.083843 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264914 7.268800 33 H 3.144003 3.636077 4.050615 4.069369 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204638 9.489143 10.621783 10.600080 40 H 5.909470 6.141792 7.481220 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192811 3.930581 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969706 4.928094 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695370 8.562205 5.242911 5.204746 37 H 9.145790 8.313518 9.276273 5.649034 6.816195 38 H 11.047808 9.062162 10.901324 7.037901 8.943670 39 H 9.458338 7.363666 9.485187 5.033743 8.086503 40 H 7.138369 6.440990 7.567629 2.774479 5.629786 41 H 3.369232 5.303934 4.179183 3.168276 4.521699 42 H 3.390745 8.052880 4.836592 6.932970 6.062349 43 H 2.135914 8.060527 4.146367 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016623 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430938 8.585878 6.843246 3.901285 2.516595 48 H 3.068137 7.892710 5.739317 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454679 42 H 11.094026 12.251212 13.933175 11.597915 9.507665 43 H 9.722772 11.168836 13.144501 11.562311 9.247862 44 H 6.042575 7.113367 9.072079 8.320278 6.123820 45 H 4.824907 5.522107 7.348624 6.693073 4.614344 46 H 5.813769 6.882158 8.457145 6.374374 4.037620 47 H 5.373999 6.966377 8.862344 7.533023 5.145536 48 H 6.704003 8.113988 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496106 6.397848 6.060037 4.768068 4.402617 47 H 4.898590 6.877920 5.989141 4.920125 4.819583 48 H 3.556892 5.136202 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715673310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2950 2775. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000000779 -0.000000609 2 9 0.000000046 -0.000000001 -0.000000043 3 9 0.000000775 0.000001222 0.000000481 4 8 0.000000227 0.000000319 0.000000017 5 7 -0.000000344 0.000000048 0.000000715 6 7 -0.000000645 0.000000376 0.000000540 7 7 -0.000000372 0.000000612 0.000001047 8 7 -0.000000035 -0.000000279 -0.000000299 9 7 -0.000000349 -0.000000386 -0.000000100 10 6 -0.000000650 0.000000391 0.000001001 11 6 -0.000000583 0.000000324 0.000000805 12 6 -0.000000210 0.000000063 0.000000218 13 6 0.000000075 0.000000069 0.000000024 14 6 0.000000227 -0.000000145 -0.000000379 15 6 0.000000579 0.000000009 -0.000000497 16 6 0.000000179 -0.000000441 -0.000000293 17 6 -0.000000208 -0.000000860 -0.000000623 18 6 -0.000000076 -0.000000549 -0.000000541 19 6 -0.000000329 -0.000000419 -0.000000180 20 6 -0.000000189 -0.000000527 -0.000000379 21 6 -0.000000385 -0.000000840 -0.000000365 22 6 -0.000000448 -0.000000757 -0.000000371 23 6 -0.000000216 -0.000000489 -0.000000175 24 6 -0.000000012 -0.000000219 -0.000000094 25 6 -0.000000018 -0.000000186 -0.000000272 26 6 0.000000268 0.000000363 0.000000131 27 6 0.000000447 0.000000696 0.000000286 28 6 0.000000618 0.000000919 0.000000331 29 6 0.000000582 0.000000826 0.000000306 30 6 0.000000349 0.000000537 0.000000189 31 6 0.000000221 0.000000303 0.000000074 32 1 -0.000000711 0.000000554 0.000001122 33 1 -0.000000430 0.000000439 0.000000671 34 1 0.000000077 0.000000105 0.000000109 35 1 0.000000145 -0.000000222 -0.000000354 36 1 -0.000000366 -0.000001073 -0.000000759 37 1 -0.000000540 -0.000001057 -0.000000497 38 1 -0.000000622 -0.000000970 -0.000000401 39 1 0.000000105 0.000000042 -0.000000084 40 1 0.000000195 -0.000000048 -0.000000177 41 1 0.000000479 0.000000760 0.000000305 42 1 0.000000684 0.000001023 0.000000368 43 1 0.000000341 0.000000450 0.000000120 44 1 -0.000000369 -0.000000128 0.000000188 45 1 -0.000000398 -0.000000217 0.000000108 46 1 0.000000675 0.000000148 -0.000000449 47 1 0.000000669 -0.000000184 -0.000000757 48 1 0.000000711 0.000000178 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000485 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 0.000000034 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 91 DE= 1.68D-11 DEPred=-5.68D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00183 0.00243 0.00300 0.00360 0.00675 Eigenvalues --- 0.00818 0.00965 0.01405 0.01574 0.01634 Eigenvalues --- 0.01795 0.01877 0.02028 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02169 0.02175 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02256 0.02268 0.02280 0.02388 Eigenvalues --- 0.02444 0.02480 0.02957 0.03150 0.04453 Eigenvalues --- 0.04714 0.04864 0.05186 0.05404 0.05558 Eigenvalues --- 0.05607 0.05995 0.06512 0.06773 0.07340 Eigenvalues --- 0.07391 0.08313 0.08880 0.09672 0.12591 Eigenvalues --- 0.15027 0.15370 0.15869 0.15928 0.15984 Eigenvalues --- 0.15989 0.16001 0.16006 0.16008 0.16014 Eigenvalues --- 0.16018 0.16115 0.16146 0.16879 0.18839 Eigenvalues --- 0.19130 0.19790 0.21178 0.21923 0.22089 Eigenvalues --- 0.22260 0.22876 0.23030 0.23496 0.23723 Eigenvalues --- 0.24019 0.24392 0.24793 0.24881 0.24933 Eigenvalues --- 0.25115 0.25129 0.25321 0.25860 0.26658 Eigenvalues --- 0.27934 0.29250 0.30112 0.30488 0.31483 Eigenvalues --- 0.32901 0.33348 0.33991 0.34460 0.34531 Eigenvalues --- 0.34621 0.34699 0.34816 0.35124 0.35338 Eigenvalues --- 0.35416 0.35472 0.35487 0.35496 0.35524 Eigenvalues --- 0.35700 0.35993 0.36059 0.36295 0.36532 Eigenvalues --- 0.38619 0.39865 0.41249 0.42169 0.42420 Eigenvalues --- 0.43252 0.44383 0.45406 0.45937 0.46579 Eigenvalues --- 0.46811 0.46932 0.47298 0.47717 0.47862 Eigenvalues --- 0.48089 0.48308 0.49822 0.50734 0.51609 Eigenvalues --- 0.52784 0.53530 0.54480 0.56078 0.59254 Eigenvalues --- 0.63310 0.67280 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.57738939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82715789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11717 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00001 -0.00001 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.407790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962515 7.976543 6.690073 2 9 0 -2.017275 10.804819 2.789892 3 9 0 2.370994 9.380252 -0.060171 4 8 0 1.086104 8.435266 4.457238 5 7 0 1.114057 11.201001 5.099613 6 7 0 2.097953 10.929529 5.983452 7 7 0 2.721473 12.601864 4.591110 8 7 0 -0.484291 7.381171 6.490654 9 7 0 3.759708 4.203490 11.983769 10 6 0 3.035342 11.794243 5.636931 11 6 0 1.504589 12.195366 4.278940 12 6 0 -0.112837 10.439037 5.104446 13 6 0 -0.055275 9.197292 4.171208 14 6 0 -1.348781 8.336842 4.372337 15 6 0 -1.355710 7.109385 3.451679 16 6 0 -1.468514 7.891458 5.803972 17 6 0 -2.181141 7.280753 8.049663 18 6 0 -0.860612 7.035202 7.770817 19 6 0 2.978844 4.687743 11.271183 20 6 0 0.126608 6.441842 8.683644 21 6 0 -0.106661 6.376985 10.065277 22 6 0 0.822391 5.801192 10.916229 23 6 0 2.016680 5.281595 10.396192 24 6 0 2.265203 5.349675 9.018689 25 6 0 1.326835 5.924836 8.175846 26 6 0 0.059169 9.650887 2.719798 27 6 0 1.176774 9.302209 1.959857 28 6 0 1.284498 9.731886 0.645646 29 6 0 0.311461 10.509833 0.036794 30 6 0 -0.808053 10.865460 0.782487 31 6 0 -0.913197 10.435056 2.095241 32 1 0 3.978314 11.847428 6.164157 33 1 0 0.877875 12.587103 3.489872 34 1 0 0.930472 8.013149 5.323457 35 1 0 -2.212022 8.965325 4.135460 36 1 0 -2.731235 7.072838 8.956070 37 1 0 -1.014855 6.796767 10.485648 38 1 0 0.635232 5.758165 11.983814 39 1 0 3.189907 4.949399 8.616845 40 1 0 1.514993 5.971838 7.109133 41 1 0 1.957066 8.698075 2.405417 42 1 0 0.430817 10.827298 -0.992949 43 1 0 -1.601443 11.471659 0.359182 44 1 0 -0.937886 11.093229 4.816797 45 1 0 -0.267780 10.114804 6.135099 46 1 0 -0.468162 6.498726 3.631724 47 1 0 -2.244007 6.499186 3.635063 48 1 0 -1.360467 7.415312 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909586 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646213 4.245678 4.790712 0.000000 5 N 5.435544 3.911139 5.614124 2.839493 0.000000 6 N 5.901506 5.210516 6.245013 3.094272 1.350156 7 N 7.622792 5.378614 5.668865 4.478045 2.191980 8 N 2.556527 5.269444 7.420396 2.777056 4.368159 9 N 9.351333 12.707417 13.182711 9.039069 10.166427 10 C 7.187366 5.883327 6.222996 4.058809 2.081342 11 C 6.600534 4.068711 5.244369 3.787515 1.347138 12 C 4.086411 3.019576 5.827839 2.423105 1.444258 13 C 4.035710 2.888186 4.881068 1.401871 2.498824 14 C 2.847078 3.006979 5.879843 2.438352 3.846805 15 C 3.717658 3.812068 5.601629 2.954922 5.055369 16 C 1.739096 4.227704 7.165647 2.938621 4.256626 17 C 1.715562 6.333331 9.534109 4.991323 5.910116 18 C 2.544037 6.352754 8.790159 4.090194 5.328089 19 C 8.191613 11.589311 12.279605 8.003515 9.164510 20 C 3.984008 7.639903 9.493462 4.770417 6.039034 21 C 4.701754 8.728538 10.848183 6.091741 7.029872 22 C 6.076023 9.956773 11.648570 6.980434 7.942042 23 C 6.766864 10.229106 11.236550 6.788431 7.994239 24 C 6.296977 9.321809 9.933903 5.631872 7.135987 25 C 4.981520 8.000362 8.992337 4.493134 6.111170 26 C 5.262803 2.376571 3.625742 2.356062 3.029713 27 C 6.423866 3.626120 2.347927 2.645132 3.669797 28 C 7.592987 4.080524 1.342497 4.030982 4.693098 29 C 7.835981 3.617952 2.350964 4.944110 5.172427 30 C 6.920052 2.344263 3.608636 4.795567 4.737580 31 C 5.599685 1.355821 4.067471 3.684480 3.704413 32 H 7.964637 6.958432 6.885687 4.787620 3.123314 33 H 6.800525 3.471081 5.011597 4.268127 2.137364 34 H 4.126055 4.785560 5.738251 0.976084 3.200970 35 H 2.840243 2.287404 6.227320 3.355911 4.121970 36 H 2.450493 7.242870 10.613647 6.055393 6.833759 37 H 4.426244 8.734643 11.373331 6.590936 7.275914 38 H 6.774118 10.818166 12.696061 8.001219 8.788968 39 H 7.122383 9.764940 9.777202 5.820617 7.467436 40 H 4.923671 7.381765 7.984293 3.644855 5.616321 41 H 6.563624 4.514596 2.591491 2.244462 3.772796 42 H 8.869630 4.505945 2.593898 5.987968 6.142132 43 H 7.358569 2.554592 4.508891 5.765124 5.469816 44 H 4.161973 2.314434 6.137409 3.360147 2.074143 45 H 3.484502 3.837612 6.773778 2.732960 2.039983 46 H 4.214171 4.653049 5.476686 2.616754 5.173926 47 H 3.468707 4.393654 6.576742 3.938784 5.960584 48 H 4.611230 3.474205 4.883680 3.353699 5.265763 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417701 6.414112 0.000000 9 N 9.165415 11.236638 7.634363 0.000000 10 C 1.321554 1.358126 5.708929 9.921018 0.000000 11 C 2.204493 1.320416 5.658957 11.327844 2.085245 12 C 2.429162 3.602034 3.377883 10.060006 3.468596 13 C 3.304734 4.413361 2.976941 10.026378 4.294696 14 C 4.604096 5.899597 2.479500 10.055604 5.724802 15 C 5.738568 6.934627 3.173107 10.363797 6.782666 16 C 4.688472 6.419887 1.304078 8.895241 5.961908 17 C 5.991113 8.019441 2.306489 7.761471 7.307843 18 C 5.207068 7.343677 1.378451 6.864031 6.510023 19 C 8.227756 10.359678 6.488553 1.162767 9.069197 20 C 5.596121 7.837603 2.462670 5.394484 6.811122 21 C 6.499790 8.758650 3.732147 4.832546 7.670014 22 C 7.229051 9.479598 4.877444 3.510003 8.287629 23 C 7.167848 9.369208 5.090806 2.592461 8.130365 24 C 6.354165 8.509165 4.251782 3.512689 7.318597 25 C 5.517985 7.705715 2.870707 4.835513 6.619291 26 C 4.054997 4.392941 4.434672 11.366147 4.686282 27 C 4.436898 4.494142 5.194001 11.538947 4.815120 28 C 5.530663 5.086094 6.543592 12.854683 5.677297 29 C 6.223378 5.561164 7.216236 13.942402 6.358519 30 C 5.958104 5.475240 6.695391 13.809960 6.260986 31 C 4.942642 4.912763 5.369341 12.587749 5.475574 32 H 2.100226 2.150186 6.322096 9.609655 1.081661 33 H 3.233277 2.147509 6.161324 12.277468 3.145338 34 H 3.209965 4.979992 1.939923 8.177887 4.338826 35 H 5.084197 6.145844 3.322881 10.951374 6.147522 36 H 6.857957 8.908144 3.349941 7.715728 8.158539 37 H 6.858503 9.077713 4.072224 5.636125 8.055366 38 H 8.055241 10.287891 5.836291 3.489895 9.081723 39 H 6.624883 8.659457 4.892232 3.495316 7.466971 40 H 5.117196 7.193975 2.523068 5.650476 6.195098 41 H 4.219191 4.538848 4.937978 10.732923 4.603435 42 H 7.173561 6.291097 8.289604 14.944952 7.188452 43 H 6.753655 6.154201 7.454869 14.720708 7.032672 44 H 3.256409 3.964570 4.097185 10.995517 4.117108 45 H 2.506684 4.183898 2.765149 9.239655 3.738891 46 H 5.634500 6.952876 2.992065 9.638447 6.658671 47 H 6.632909 7.925446 3.468270 10.536399 7.740583 48 H 6.093640 6.953550 4.180973 11.328266 6.997047 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381306 1.554406 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893460 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969402 2.523561 1.504088 2.481460 17 C 7.208077 4.788208 4.820253 3.915466 4.674629 18 C 6.664433 4.388028 4.275556 3.671817 4.348054 19 C 10.364811 8.981343 8.941564 8.924032 9.262686 20 C 7.375858 5.370806 5.290337 4.935096 5.478717 21 C 8.362498 6.411719 6.534280 6.147639 6.770244 22 C 9.241453 7.494069 7.602572 7.346158 7.885112 23 C 9.245715 7.690034 7.640426 7.546370 7.933479 24 C 8.361055 6.846749 6.609602 6.600957 6.870166 25 C 7.384918 5.646605 5.353159 5.238642 5.560301 26 C 3.315800 2.517402 1.524939 2.537701 2.999462 27 C 3.722360 3.583841 2.533580 3.623593 3.667082 28 C 4.395224 4.725834 3.809248 4.771638 4.660691 29 C 4.718090 5.085877 4.353233 5.125936 5.099407 30 C 4.397970 4.398237 3.851349 4.424174 4.640325 31 C 3.703095 3.113825 2.564708 3.126883 3.618816 32 H 3.129604 4.454668 5.221581 6.626672 7.632719 33 H 1.081136 2.864009 3.581314 4.878674 5.915721 34 H 4.348743 2.649790 1.923946 2.490864 3.089818 35 H 4.926149 2.741776 2.169480 1.093748 2.155305 36 H 8.127610 5.746504 5.879538 4.951716 5.673775 37 H 8.603238 6.560266 6.823157 6.313154 7.049158 38 H 10.077620 8.354392 8.563948 8.277709 8.864930 39 H 8.611722 7.306242 6.952660 7.077451 7.211596 40 H 6.836841 5.159890 4.636884 4.613512 4.786639 41 H 3.993227 3.821021 2.723371 3.863662 3.820090 42 H 5.551343 6.133885 5.437070 6.177025 6.063768 43 H 5.053285 5.079350 4.700524 5.098659 5.352883 44 H 2.733071 1.091520 2.188690 2.822065 4.231919 45 H 3.303840 1.091503 2.178040 2.727095 4.173354 46 H 6.063196 4.221518 2.782764 2.168563 1.092273 47 H 6.849307 4.714170 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723028 3.030340 2.503245 3.718614 1.402687 22 C 5.979351 4.407665 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271598 1.429696 2.802029 24 C 5.543980 4.943485 3.764161 2.453807 2.424597 25 C 4.160212 3.763021 2.486339 3.720303 1.402033 26 C 3.865428 6.248519 5.761996 10.309389 6.772738 27 C 4.874934 7.242073 6.561823 10.547111 7.381996 28 C 6.129810 8.534529 7.914649 11.883444 8.762107 29 C 6.579098 8.991445 8.559318 12.931480 9.557758 30 C 5.873347 8.218719 7.969340 12.748236 9.103310 31 C 4.531329 6.856562 6.616187 11.505542 7.773931 32 H 6.741466 7.896109 7.010997 8.851087 7.099564 33 H 5.736696 7.635877 7.223048 11.285511 8.081083 34 H 2.449661 4.201278 3.186524 7.115448 3.795531 35 H 2.118944 4.261423 4.332148 9.806189 5.702906 36 H 3.492897 1.080466 2.214830 6.607075 2.939327 37 H 4.829312 2.743809 2.729643 4.584178 2.162436 38 H 6.867834 5.072256 4.649486 2.673232 3.408407 39 H 6.186182 5.882607 4.633901 2.675542 3.408173 40 H 3.780172 4.032277 2.685529 4.595044 2.151186 41 H 4.892382 7.140803 6.284264 9.784100 6.917897 42 H 7.643608 10.058287 9.635942 13.949750 10.628322 43 H 6.517763 8.777428 8.669678 13.640833 9.878354 44 H 3.392259 5.150930 5.019939 9.901017 6.141747 45 H 2.548465 3.918973 3.537085 8.146958 4.487903 46 H 2.767502 4.802504 4.192125 8.574547 5.087129 47 H 2.691463 4.483691 4.393808 9.427080 5.577748 48 H 3.436175 5.707910 5.404760 10.243043 6.527617 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043755 9.087582 9.047077 7.939965 6.727472 27 C 8.712174 9.622853 9.383098 8.162984 7.075852 28 C 10.095550 11.006760 10.743107 9.501232 8.437970 29 C 10.854755 11.865684 11.728571 10.541289 9.396666 30 C 10.334821 11.445430 11.470919 10.378044 9.144903 31 C 8.979972 10.114088 10.200398 9.159555 7.895161 32 H 7.863301 8.312581 8.054086 7.300952 6.793697 33 H 9.097847 10.059942 10.117539 9.212647 8.157555 34 H 5.122258 6.015275 5.862924 4.746613 3.557284 35 H 6.804026 8.074542 8.405270 7.547476 6.171936 36 H 2.933077 4.252948 5.274960 5.285604 4.288891 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396010 2.143900 1.084200 41 H 8.265584 9.061641 8.690707 7.419036 6.433187 42 H 11.932247 12.932270 12.766453 11.558643 10.435697 43 H 11.063379 12.226218 12.334881 11.287901 10.022090 44 H 7.104958 8.264823 8.581038 7.804107 6.566921 45 H 5.426190 6.531074 6.836343 6.118623 4.925776 46 H 6.444851 7.430753 7.308480 6.149065 4.919391 47 H 6.777228 7.931290 8.083863 7.116022 5.805126 48 H 7.833634 8.935943 8.936129 7.822030 6.540089 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661103 5.657111 6.495085 7.264953 7.268833 33 H 3.143987 3.636044 4.050584 4.069352 3.624409 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999207 5.054951 4.101715 36 H 7.302314 8.318030 9.605196 10.031172 9.213580 37 H 8.343139 9.152573 10.522718 11.168014 10.523705 38 H 10.065144 10.645809 12.031877 12.861356 12.395050 39 H 8.165823 8.204581 9.489088 10.621730 10.600029 40 H 5.909406 6.141727 7.481160 8.488808 8.328896 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042819 45 H 3.462138 4.492182 5.717543 6.138477 5.431927 46 H 3.323524 3.655198 4.737278 5.442455 5.225135 47 H 4.009433 4.729165 5.642457 5.963493 5.409575 48 H 2.667159 3.192812 3.930580 4.238954 3.851447 31 32 33 34 35 31 C 0.000000 32 H 6.517495 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436905 4.969689 4.928068 0.000000 35 H 2.830114 7.123369 4.804323 3.491883 0.000000 36 H 7.853709 8.695375 8.562249 5.242915 5.204745 37 H 9.145841 8.313615 9.276384 5.649080 6.816212 38 H 11.047842 9.062214 10.901391 7.037931 8.943679 39 H 9.458287 7.363427 9.485033 5.033688 8.086489 40 H 7.138314 6.440768 7.567476 2.774392 5.629772 41 H 3.369231 5.303960 4.179143 3.168277 4.521699 42 H 3.390745 8.052923 4.836576 6.932971 6.062352 43 H 2.135915 8.060560 4.146379 6.558652 4.573269 44 H 2.800119 5.152981 2.699884 3.637906 2.572085 45 H 4.103605 4.586081 3.797633 2.551769 3.016610 46 H 4.248944 7.402228 6.237008 2.666762 3.062500 47 H 4.430935 8.585877 6.843242 3.901292 2.516597 48 H 3.068128 7.892723 5.739305 3.759902 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315553 0.000000 38 H 4.714732 2.458858 0.000000 39 H 6.299523 4.958348 4.303132 0.000000 40 H 4.759604 4.299011 4.958040 2.474654 0.000000 41 H 8.217823 8.816883 10.106236 7.358961 5.454607 42 H 11.094031 12.251259 13.933208 11.597863 9.507611 43 H 9.722784 11.168886 13.144535 11.562262 9.247813 44 H 6.042618 7.113465 9.072141 8.320197 6.123730 45 H 4.824940 5.522207 7.348687 6.692986 4.614238 46 H 5.813756 6.882150 8.457146 6.374427 4.037683 47 H 5.373972 6.966339 8.862323 7.533087 5.145613 48 H 6.703988 8.113983 9.926099 8.087194 5.701119 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464556 5.974715 4.522593 0.000000 45 H 4.568106 7.197553 6.081195 1.773211 0.000000 46 H 3.496097 6.397836 6.060026 4.768071 4.402620 47 H 4.898587 6.877917 5.989138 4.920130 4.819580 48 H 3.556896 5.136197 4.548387 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722048 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718552987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000029 -0.000018 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2971 2762. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000434 -0.000000747 -0.000000691 2 9 0.000000110 -0.000000068 -0.000000100 3 9 0.000000984 0.000001167 0.000000338 4 8 0.000000472 0.000000155 -0.000000099 5 7 -0.000000594 0.000000825 0.000000113 6 7 -0.000000199 0.000000102 0.000000879 7 7 -0.000000765 0.000000777 0.000000876 8 7 -0.000000389 -0.000000192 -0.000000426 9 7 -0.000000330 -0.000000415 -0.000000104 10 6 -0.000000590 0.000000205 0.000001117 11 6 -0.000000667 -0.000000053 0.000000913 12 6 -0.000000243 -0.000000603 0.000000054 13 6 -0.000000229 0.000000949 0.000000007 14 6 0.000000174 -0.000000224 -0.000000370 15 6 0.000000671 -0.000000053 -0.000000445 16 6 0.000000598 -0.000000402 -0.000000451 17 6 -0.000000108 -0.000000712 -0.000000815 18 6 0.000000010 -0.000000789 -0.000000118 19 6 -0.000000237 -0.000000462 -0.000000077 20 6 -0.000000147 -0.000000546 -0.000000280 21 6 -0.000000433 -0.000000686 -0.000000811 22 6 -0.000000083 -0.000000900 -0.000000384 23 6 -0.000000448 -0.000000382 -0.000000153 24 6 -0.000000205 -0.000000160 -0.000000234 25 6 -0.000000035 -0.000000316 -0.000000103 26 6 0.000000384 0.000000204 0.000000182 27 6 0.000000486 0.000000685 0.000000267 28 6 0.000000227 0.000001040 0.000000656 29 6 0.000000693 0.000000784 0.000000174 30 6 0.000000401 0.000000489 0.000000175 31 6 0.000000119 0.000000489 0.000000197 32 1 -0.000000638 0.000000584 0.000001151 33 1 -0.000000316 0.000000410 0.000000817 34 1 0.000000094 0.000000005 0.000000288 35 1 0.000000087 -0.000000246 -0.000000361 36 1 -0.000000230 -0.000001150 -0.000000687 37 1 -0.000000557 -0.000000951 -0.000000487 38 1 -0.000000575 -0.000000943 -0.000000363 39 1 0.000000068 -0.000000006 0.000000000 40 1 0.000000106 -0.000000036 -0.000000189 41 1 0.000000513 0.000000790 0.000000269 42 1 0.000000677 0.000001005 0.000000407 43 1 0.000000318 0.000000441 0.000000166 44 1 -0.000000309 -0.000000098 0.000000093 45 1 -0.000000428 -0.000000116 0.000000260 46 1 0.000000638 0.000000162 -0.000000489 47 1 0.000000627 -0.000000194 -0.000000749 48 1 0.000000733 0.000000183 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000101 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 92 DE= 3.50D-11 DEPred=-2.41D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00267 0.00310 0.00365 0.00652 Eigenvalues --- 0.00802 0.00966 0.01418 0.01536 0.01625 Eigenvalues --- 0.01796 0.01876 0.02026 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02227 0.02234 Eigenvalues --- 0.02249 0.02255 0.02267 0.02283 0.02388 Eigenvalues --- 0.02439 0.02481 0.02959 0.03146 0.04434 Eigenvalues --- 0.04697 0.04891 0.05178 0.05393 0.05559 Eigenvalues --- 0.05597 0.05980 0.06509 0.06743 0.07268 Eigenvalues --- 0.07360 0.08312 0.08881 0.09652 0.12548 Eigenvalues --- 0.15020 0.15322 0.15820 0.15926 0.15980 Eigenvalues --- 0.15989 0.16002 0.16006 0.16007 0.16014 Eigenvalues --- 0.16022 0.16113 0.16145 0.16884 0.18812 Eigenvalues --- 0.19141 0.19452 0.21167 0.21931 0.21974 Eigenvalues --- 0.22213 0.22852 0.23064 0.23484 0.23712 Eigenvalues --- 0.24008 0.24046 0.24753 0.24884 0.24921 Eigenvalues --- 0.25103 0.25122 0.25309 0.25853 0.26598 Eigenvalues --- 0.27870 0.29251 0.30037 0.30462 0.31328 Eigenvalues --- 0.32775 0.33356 0.34120 0.34455 0.34531 Eigenvalues --- 0.34620 0.34693 0.34824 0.35056 0.35337 Eigenvalues --- 0.35416 0.35469 0.35487 0.35494 0.35520 Eigenvalues --- 0.35696 0.35992 0.36044 0.36340 0.36527 Eigenvalues --- 0.38640 0.39897 0.41190 0.42157 0.42377 Eigenvalues --- 0.43144 0.44346 0.45362 0.45409 0.46579 Eigenvalues --- 0.46732 0.46922 0.47333 0.47692 0.47886 Eigenvalues --- 0.48081 0.48303 0.49718 0.50397 0.51090 Eigenvalues --- 0.52694 0.53548 0.54477 0.56039 0.59212 Eigenvalues --- 0.63152 0.67087 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.55024127D-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: 0.34246 0.65754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.026925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804806 2.789889 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097950 10.929542 5.983438 7 7 0 2.721434 12.601899 4.591107 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759693 4.203456 11.983766 10 6 0 3.035325 11.794270 5.636916 11 6 0 1.504551 12.195390 4.278946 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891452 5.803969 17 6 0 -2.181132 7.280770 8.049667 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687716 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377037 10.065283 22 6 0 0.822415 5.801236 10.916235 23 6 0 2.016673 5.281576 10.396191 24 6 0 2.265169 5.349601 9.018680 25 6 0 1.326806 5.924771 8.175837 26 6 0 0.059175 9.650889 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808048 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847461 6.164132 33 1 0 0.877824 12.587129 3.489890 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965308 4.135451 36 1 0 -2.731223 7.072863 8.956078 37 1 0 -1.014802 6.796870 10.485659 38 1 0 0.635277 5.758253 11.983826 39 1 0 3.189850 4.949276 8.616831 40 1 0 1.514943 5.971731 7.109119 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937900 11.093217 4.816800 45 1 0 -0.267783 10.114799 6.135102 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243984 6.499169 3.635058 48 1 0 -1.360440 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435523 3.911132 5.614118 2.839498 0.000000 6 N 5.901496 5.210509 6.244988 3.094267 1.350156 7 N 7.622770 5.378598 5.668859 4.478058 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182717 9.039075 10.166457 10 C 7.187353 5.883315 6.222971 4.058811 2.081342 11 C 6.600507 4.068696 5.244376 3.787530 1.347137 12 C 4.086388 3.019577 5.827838 2.423105 1.444258 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333320 9.534108 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279611 8.003520 9.164537 20 C 3.984008 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728520 10.848168 6.091723 7.029841 22 C 6.076025 9.956760 11.648558 6.980421 7.942023 23 C 6.766863 10.229108 11.236554 6.788436 7.994262 24 C 6.296975 9.321827 9.933924 5.631896 7.136050 25 C 4.981518 8.000380 8.992358 4.493161 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964629 6.958420 6.885653 4.787619 3.123314 33 H 6.800492 3.471064 5.011625 4.268148 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833740 37 H 4.426247 8.734608 11.373302 6.590903 7.275846 38 H 6.774121 10.818143 12.696039 8.001197 8.788927 39 H 7.122380 9.764971 9.777239 5.820658 7.467530 40 H 4.923665 7.381798 7.984333 3.644911 5.616424 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358559 2.554592 4.508891 5.765124 5.469806 44 H 4.161941 2.314434 6.137411 3.360147 2.074141 45 H 3.484481 3.837616 6.773776 2.732959 2.039984 46 H 4.214185 4.653054 5.476694 2.616752 5.173927 47 H 3.468729 4.393657 6.576745 3.938782 5.960585 48 H 4.611243 3.474212 4.883682 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414129 0.000000 9 N 9.165455 11.236692 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921073 0.000000 11 C 2.204493 1.320416 5.658969 11.327883 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304728 4.413363 2.976944 10.026384 4.294693 14 C 4.604097 5.899598 2.479499 10.055602 5.724803 15 C 5.738564 6.934629 3.173099 10.363783 6.782664 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991108 8.019427 2.306489 7.761469 7.307837 18 C 5.207077 7.343683 1.378451 6.864030 6.510034 19 C 8.227793 10.359727 6.488553 1.162767 9.069248 20 C 5.596139 7.837622 2.462670 5.394484 6.811145 21 C 6.499765 8.758623 3.732142 4.832547 7.669990 22 C 7.229038 9.479585 4.877441 3.510003 8.287620 23 C 7.167881 9.369249 5.090806 2.592461 8.130409 24 C 6.354242 8.509255 4.251786 3.512689 7.318691 25 C 5.518062 7.705798 2.870712 4.835513 6.619379 26 C 4.054983 4.392935 4.434674 11.366152 4.686269 27 C 4.436877 4.494138 5.194003 11.538953 4.815102 28 C 5.530640 5.086085 6.543593 12.854688 5.677273 29 C 6.223358 5.561148 7.216237 13.942408 6.358495 30 C 5.958088 5.475222 6.695392 13.809966 6.260965 31 C 4.942629 4.912748 5.369342 12.587755 5.475558 32 H 2.100226 2.150186 6.322118 9.609722 1.081661 33 H 3.233278 2.147509 6.161334 12.277503 3.145338 34 H 3.209969 4.980009 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857949 8.908125 3.349940 7.715723 8.158530 37 H 6.858439 9.077641 4.072215 5.636127 8.055299 38 H 8.055203 10.287849 5.836286 3.489896 9.081685 39 H 6.624996 8.659590 4.892238 3.495314 7.467109 40 H 5.117318 7.194104 2.523077 5.650477 6.195232 41 H 4.219170 4.538851 4.937980 10.732929 4.603420 42 H 7.173539 6.291080 8.289605 14.944957 7.188426 43 H 6.753640 6.154179 7.454869 14.720714 7.032651 44 H 3.256412 3.964566 4.097183 10.995526 4.117109 45 H 2.506690 4.183898 2.765154 9.239665 3.738895 46 H 5.634494 6.952883 2.992054 9.638428 6.658670 47 H 6.632908 7.925448 3.468262 10.536382 7.740583 48 H 6.093631 6.953548 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674637 18 C 6.664433 4.388020 4.275554 3.671817 4.348053 19 C 10.364846 8.981353 8.941569 8.924031 9.262674 20 C 7.375869 5.370804 5.290337 4.935095 5.478711 21 C 8.362466 6.411686 6.534261 6.147633 6.770245 22 C 9.241435 7.494046 7.602558 7.346153 7.885110 23 C 9.245744 7.690042 7.640430 7.546369 7.933468 24 C 8.361127 6.846785 6.609624 6.600960 6.870147 25 C 7.384986 5.646643 5.353183 5.238646 5.560282 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221576 6.626673 7.632715 33 H 1.081136 2.864008 3.581322 4.878675 5.915730 34 H 4.348759 2.649792 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603165 6.560205 6.823122 6.313143 7.049166 38 H 10.077577 8.354353 8.563925 8.277702 8.864931 39 H 8.611831 7.306302 6.952697 7.077457 7.211570 40 H 6.836952 5.159959 4.636930 4.613520 4.786609 41 H 3.993240 3.821020 2.723372 3.863664 3.820093 42 H 5.551339 6.133884 5.437069 6.177025 6.063773 43 H 5.053271 5.079349 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188688 2.822061 4.231917 45 H 3.303837 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896109 7.011013 8.851149 7.099594 33 H 5.736690 7.635851 7.223043 11.285542 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392247 5.150903 5.019926 9.901024 6.141741 45 H 2.548463 3.918952 3.537077 8.146966 4.487901 46 H 2.767501 4.802512 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939985 6.727494 27 C 8.712157 9.622841 9.383102 8.163006 7.075874 28 C 10.095534 11.006748 10.743111 9.501253 8.437991 29 C 10.854739 11.865671 11.728575 10.541309 9.396686 30 C 10.334804 11.445417 11.470923 10.378063 9.144922 31 C 8.979954 10.114075 10.200402 9.159574 7.895181 32 H 7.863283 8.312577 8.054140 7.301059 6.793795 33 H 9.097812 10.059921 10.117563 9.212712 8.157616 34 H 5.122241 6.015262 5.862927 4.746635 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933084 4.252952 5.274955 5.285593 4.288880 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419059 6.433211 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226205 12.334884 11.287919 10.022107 44 H 7.104923 8.264797 8.581042 7.804138 6.566952 45 H 5.426155 6.531048 6.836349 6.118659 4.925815 46 H 6.444850 7.430749 7.308465 6.149039 4.919365 47 H 6.777239 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657087 6.495054 7.264923 7.268808 33 H 3.143999 3.636068 4.050607 4.069365 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213574 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395027 39 H 8.165859 8.204618 9.489124 10.621765 10.600062 40 H 5.909448 6.141770 7.481199 8.488845 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969698 4.928087 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853701 8.695371 8.562217 5.242912 5.204745 37 H 9.145807 8.313552 9.276309 5.649049 6.816201 38 H 11.047819 9.062180 10.901345 7.037911 8.943673 39 H 9.458321 7.363582 9.485135 5.033724 8.086498 40 H 7.138350 6.440911 7.567577 2.774449 5.629782 41 H 3.369232 5.303938 4.179172 3.168277 4.521699 42 H 3.390745 8.052890 4.836588 6.932971 6.062351 43 H 2.135914 8.060536 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699874 3.637906 2.572082 45 H 4.103607 4.586087 3.797628 2.551769 3.016618 46 H 4.248951 7.402225 6.237024 2.666754 3.062500 47 H 4.430938 8.585877 6.843246 3.901288 2.516596 48 H 3.068134 7.892712 5.739315 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106215 7.359001 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722776 11.168853 13.144512 11.562294 9.247845 44 H 6.042588 7.113400 9.072099 8.320250 6.123788 45 H 4.824917 5.522140 7.348645 6.693043 4.614307 46 H 5.813766 6.882156 8.457146 6.374393 4.037643 47 H 5.373991 6.966365 8.862337 7.533045 5.145562 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773211 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717952127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000020 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000072 -0.000000788 -0.000000654 2 9 0.000000042 -0.000000002 -0.000000044 3 9 0.000000780 0.000001224 0.000000481 4 8 0.000000161 0.000000282 0.000000161 5 7 -0.000000440 0.000000166 0.000000552 6 7 -0.000000547 0.000000243 0.000000653 7 7 -0.000000557 0.000000521 0.000001094 8 7 0.000000045 -0.000000298 -0.000000340 9 7 -0.000000315 -0.000000407 -0.000000075 10 6 -0.000000574 0.000000523 0.000000926 11 6 -0.000000444 0.000000390 0.000000779 12 6 -0.000000283 0.000000014 0.000000241 13 6 0.000000107 0.000000079 0.000000013 14 6 0.000000203 -0.000000109 -0.000000292 15 6 0.000000587 0.000000022 -0.000000510 16 6 0.000000028 -0.000000362 -0.000000441 17 6 -0.000000265 -0.000000861 -0.000000586 18 6 -0.000000124 -0.000000568 -0.000000431 19 6 -0.000000379 -0.000000386 -0.000000213 20 6 -0.000000160 -0.000000554 -0.000000345 21 6 -0.000000419 -0.000000788 -0.000000398 22 6 -0.000000430 -0.000000779 -0.000000341 23 6 -0.000000186 -0.000000505 -0.000000199 24 6 -0.000000027 -0.000000205 -0.000000128 25 6 0.000000008 -0.000000242 -0.000000239 26 6 0.000000257 0.000000397 0.000000109 27 6 0.000000436 0.000000700 0.000000271 28 6 0.000000620 0.000000904 0.000000353 29 6 0.000000554 0.000000849 0.000000303 30 6 0.000000370 0.000000522 0.000000176 31 6 0.000000257 0.000000275 0.000000097 32 1 -0.000000741 0.000000537 0.000001123 33 1 -0.000000395 0.000000402 0.000000714 34 1 0.000000131 0.000000143 -0.000000020 35 1 0.000000157 -0.000000264 -0.000000360 36 1 -0.000000329 -0.000001093 -0.000000750 37 1 -0.000000543 -0.000001025 -0.000000499 38 1 -0.000000621 -0.000000960 -0.000000375 39 1 0.000000098 0.000000028 -0.000000075 40 1 0.000000177 -0.000000038 -0.000000204 41 1 0.000000488 0.000000766 0.000000298 42 1 0.000000682 0.000001022 0.000000370 43 1 0.000000338 0.000000449 0.000000126 44 1 -0.000000348 -0.000000129 0.000000184 45 1 -0.000000401 -0.000000220 0.000000156 46 1 0.000000676 0.000000134 -0.000000450 47 1 0.000000679 -0.000000174 -0.000000753 48 1 0.000000718 0.000000167 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000014 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 93 DE= -1.77D-11 DEPred=-5.03D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00200 0.00238 0.00300 0.00361 0.00673 Eigenvalues --- 0.00817 0.00965 0.01408 0.01566 0.01633 Eigenvalues --- 0.01795 0.01876 0.02027 0.02062 0.02068 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02196 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02256 0.02268 0.02281 0.02389 Eigenvalues --- 0.02440 0.02480 0.02956 0.03149 0.04473 Eigenvalues --- 0.04714 0.04874 0.05177 0.05396 0.05554 Eigenvalues --- 0.05605 0.05986 0.06512 0.06757 0.07333 Eigenvalues --- 0.07395 0.08313 0.08875 0.09678 0.12578 Eigenvalues --- 0.14969 0.15349 0.15871 0.15928 0.15981 Eigenvalues --- 0.15992 0.16002 0.16006 0.16008 0.16014 Eigenvalues --- 0.16024 0.16115 0.16145 0.16881 0.18811 Eigenvalues --- 0.19110 0.19763 0.21173 0.21828 0.22063 Eigenvalues --- 0.22287 0.22780 0.23029 0.23484 0.23723 Eigenvalues --- 0.24020 0.24443 0.24786 0.24877 0.24930 Eigenvalues --- 0.25107 0.25127 0.25334 0.25862 0.26684 Eigenvalues --- 0.27922 0.29236 0.30126 0.30509 0.31459 Eigenvalues --- 0.32896 0.33365 0.33974 0.34453 0.34530 Eigenvalues --- 0.34623 0.34701 0.34817 0.35099 0.35337 Eigenvalues --- 0.35416 0.35471 0.35488 0.35497 0.35524 Eigenvalues --- 0.35699 0.35994 0.36055 0.36292 0.36535 Eigenvalues --- 0.38656 0.39881 0.41194 0.42156 0.42398 Eigenvalues --- 0.43259 0.44385 0.45407 0.46069 0.46567 Eigenvalues --- 0.46818 0.46942 0.47268 0.47731 0.47860 Eigenvalues --- 0.48092 0.48284 0.49816 0.50529 0.51456 Eigenvalues --- 0.52701 0.53518 0.54472 0.56023 0.59233 Eigenvalues --- 0.63269 0.67222 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.82562492D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89085 0.10915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 -0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 -0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 -0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 -0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 0.00000 -0.01267 D106 3.12657 0.00000 -0.00000 0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D111 0.00355 -0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.665002D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976556 6.690075 2 9 0 -2.017276 10.804808 2.789889 3 9 0 2.371010 9.380271 -0.060161 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114043 11.201011 5.099612 6 7 0 2.097951 10.929540 5.983439 7 7 0 2.721439 12.601895 4.591106 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759694 4.203460 11.983767 10 6 0 3.035327 11.794267 5.636916 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280767 8.049666 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978834 4.687719 11.271182 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106637 6.377031 10.065282 22 6 0 0.822412 5.801231 10.916235 23 6 0 2.016673 5.281578 10.396191 24 6 0 2.265173 5.349609 9.018681 25 6 0 1.326809 5.924778 8.175838 26 6 0 0.059174 9.650889 2.719800 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284509 9.731898 0.645653 29 6 0 0.311469 10.509839 0.036798 30 6 0 -0.808049 10.865458 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978304 11.847458 6.164133 33 1 0 0.877830 12.587126 3.489887 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965310 4.135452 36 1 0 -2.731225 7.072859 8.956076 37 1 0 -1.014808 6.796859 10.485658 38 1 0 0.635271 5.758243 11.983825 39 1 0 3.189856 4.949291 8.616833 40 1 0 1.514948 5.971743 7.109120 41 1 0 1.957078 8.698089 2.405424 42 1 0 0.430826 10.827306 -0.992944 43 1 0 -1.601442 11.471652 0.359182 44 1 0 -0.937898 11.093218 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468142 6.498720 3.631730 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415300 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435526 3.911132 5.614118 2.839498 0.000000 6 N 5.901499 5.210510 6.244990 3.094267 1.350156 7 N 7.622774 5.378599 5.668858 4.478057 2.191980 8 N 2.556527 5.269444 7.420398 2.777059 4.368170 9 N 9.351332 12.707421 13.182716 9.039074 10.166453 10 C 7.187356 5.883315 6.222972 4.058811 2.081342 11 C 6.600510 4.068697 5.244374 3.787528 1.347137 12 C 4.086391 3.019577 5.827838 2.423105 1.444258 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717670 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256626 17 C 1.715562 6.333322 9.534109 4.991320 5.910103 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279610 8.003520 9.164534 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728522 10.848170 6.091726 7.029845 22 C 6.076025 9.956761 11.648560 6.980422 7.942025 23 C 6.766863 10.229108 11.236554 6.788435 7.994259 24 C 6.296975 9.321824 9.933922 5.631894 7.136043 25 C 4.981518 8.000378 8.992356 4.493158 6.111225 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964632 6.958421 6.885655 4.787619 3.123314 33 H 6.800496 3.471065 5.011621 4.268145 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613647 6.055389 6.833743 37 H 4.426247 8.734612 11.373305 6.590907 7.275854 38 H 6.774121 10.818146 12.696042 8.001200 8.788932 39 H 7.122381 9.764967 9.777235 5.820653 7.467520 40 H 4.923666 7.381794 7.984328 3.644905 5.616413 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161945 2.314434 6.137411 3.360147 2.074142 45 H 3.484484 3.837616 6.773776 2.732959 2.039984 46 H 4.214183 4.653053 5.476693 2.616752 5.173927 47 H 3.468726 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165450 11.236686 7.634363 0.000000 10 C 1.321554 1.358127 5.708946 9.921067 0.000000 11 C 2.204493 1.320416 5.658968 11.327878 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468596 13 C 3.304729 4.413362 2.976943 10.026383 4.294693 14 C 4.604097 5.899597 2.479499 10.055602 5.724803 15 C 5.738565 6.934628 3.173100 10.363785 6.782664 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991110 8.019430 2.306489 7.761469 7.307839 18 C 5.207077 7.343683 1.378452 6.864030 6.510034 19 C 8.227789 10.359722 6.488553 1.162767 9.069243 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499769 8.758627 3.732142 4.832547 7.669994 22 C 7.229040 9.479588 4.877442 3.510003 8.287622 23 C 7.167878 9.369245 5.090806 2.592461 8.130405 24 C 6.354234 8.509245 4.251785 3.512689 7.318681 25 C 5.518054 7.705789 2.870711 4.835513 6.619370 26 C 4.054984 4.392935 4.434673 11.366151 4.686270 27 C 4.436879 4.494137 5.194003 11.538952 4.815103 28 C 5.530642 5.086085 6.543593 12.854688 5.677275 29 C 6.223359 5.561148 7.216237 13.942407 6.358497 30 C 5.958089 5.475223 6.695391 13.809965 6.260966 31 C 4.942630 4.912749 5.369342 12.587754 5.475559 32 H 2.100226 2.150186 6.322116 9.609715 1.081661 33 H 3.233278 2.147509 6.161332 12.277499 3.145338 34 H 3.209969 4.980007 1.939926 8.177890 4.338836 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857952 8.908129 3.349940 7.715724 8.158533 37 H 6.858447 9.077650 4.072216 5.636127 8.055308 38 H 8.055208 10.287855 5.836286 3.489895 9.081691 39 H 6.624984 8.659576 4.892237 3.495314 7.467094 40 H 5.117304 7.194090 2.523076 5.650477 6.195218 41 H 4.219172 4.538850 4.937980 10.732929 4.603421 42 H 7.173541 6.291081 8.289605 14.944956 7.188428 43 H 6.753641 6.154180 7.454869 14.720713 7.032652 44 H 3.256411 3.964567 4.097183 10.995524 4.117109 45 H 2.506690 4.183898 2.765153 9.239663 3.738894 46 H 5.634495 6.952882 2.992055 9.638430 6.658670 47 H 6.632909 7.925447 3.468263 10.536384 7.740583 48 H 6.093632 6.953548 4.180966 11.328253 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788191 4.820247 3.915466 4.674636 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364842 8.981351 8.941568 8.924031 9.262675 20 C 7.375868 5.370804 5.290337 4.935095 5.478711 21 C 8.362470 6.411690 6.534263 6.147633 6.770245 22 C 9.241438 7.494048 7.602560 7.346153 7.885110 23 C 9.245741 7.690040 7.640430 7.546369 7.933469 24 C 8.361119 6.846781 6.609622 6.600960 6.870149 25 C 7.384979 5.646639 5.353180 5.238646 5.560284 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127589 5.746485 5.879532 4.951717 5.673784 37 H 8.603173 6.560212 6.823125 6.313144 7.049165 38 H 10.077582 8.354357 8.563928 8.277703 8.864931 39 H 8.611819 7.306294 6.952692 7.077456 7.211573 40 H 6.836940 5.159951 4.636925 4.613519 4.786612 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856556 6.616184 11.505546 7.773930 32 H 6.741473 7.896111 7.011013 8.851144 7.099592 33 H 5.736691 7.635855 7.223044 11.285539 8.081088 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595044 2.151185 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392248 5.150906 5.019928 9.901022 6.141741 45 H 2.548463 3.918955 3.537078 8.146964 4.487901 46 H 2.767501 4.802510 4.192122 8.574532 5.087121 47 H 2.691465 4.483704 4.393809 9.427066 5.577743 48 H 3.436175 5.707916 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727492 27 C 8.712159 9.622842 9.383102 8.163004 7.075872 28 C 10.095536 11.006749 10.743110 9.501251 8.437988 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445419 11.470922 10.378061 9.144920 31 C 8.979956 10.114076 10.200401 9.159572 7.895178 32 H 7.863287 8.312580 8.054135 7.301048 6.793785 33 H 9.097817 10.059924 10.117560 9.212704 8.157609 34 H 5.122243 6.015264 5.862927 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252951 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061630 8.690711 7.419057 6.433209 42 H 11.932233 12.932258 12.766457 11.558661 10.435715 43 H 11.063363 12.226206 12.334883 11.287917 10.022105 44 H 7.104926 8.264800 8.581041 7.804134 6.566948 45 H 5.426159 6.531051 6.836347 6.118654 4.925810 46 H 6.444850 7.430749 7.308467 6.149042 4.919368 47 H 6.777238 7.931295 8.083852 7.115996 5.805100 48 H 7.833633 8.935940 8.936119 7.822014 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661088 5.657088 6.495056 7.264925 7.268810 33 H 3.143997 3.636065 4.050603 4.069362 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343109 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645789 12.031858 12.861336 12.395029 39 H 8.165855 8.204614 9.489120 10.621761 10.600058 40 H 5.909443 6.141765 7.481195 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928084 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853702 8.695374 8.562222 5.242912 5.204745 37 H 9.145811 8.313561 9.276318 5.649053 6.816202 38 H 11.047822 9.062186 10.901351 7.037913 8.943674 39 H 9.458317 7.363566 9.485123 5.033719 8.086497 40 H 7.138346 6.440896 7.567566 2.774442 5.629780 41 H 3.369232 5.303939 4.179168 3.168277 4.521699 42 H 3.390745 8.052892 4.836586 6.932971 6.062351 43 H 2.135914 8.060537 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699875 3.637906 2.572083 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402225 6.237021 2.666755 3.062500 47 H 4.430937 8.585877 6.843245 3.901288 2.516596 48 H 3.068134 7.892713 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816857 10.106217 7.358997 5.454649 42 H 11.094028 12.251231 13.933188 11.597893 9.507642 43 H 9.722777 11.168856 13.144515 11.562290 9.247841 44 H 6.042592 7.113407 9.072103 8.320243 6.123781 45 H 4.824920 5.522148 7.348649 6.693036 4.614299 46 H 5.813764 6.882155 8.457146 6.374397 4.037648 47 H 5.373988 6.966362 8.862336 7.533050 5.145568 48 H 6.703997 8.113986 9.926098 8.087173 5.701096 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773211 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402619 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136201 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718176357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000002 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3060 2960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000788 -0.000000632 2 9 0.000000039 -0.000000007 -0.000000041 3 9 0.000000782 0.000001224 0.000000481 4 8 0.000000202 0.000000293 0.000000095 5 7 -0.000000460 0.000000192 0.000000500 6 7 -0.000000474 0.000000205 0.000000733 7 7 -0.000000619 0.000000510 0.000001066 8 7 0.000000069 -0.000000318 -0.000000344 9 7 -0.000000355 -0.000000392 -0.000000109 10 6 -0.000000603 0.000000509 0.000000917 11 6 -0.000000408 0.000000454 0.000000774 12 6 -0.000000290 -0.000000052 0.000000202 13 6 0.000000088 0.000000131 0.000000050 14 6 0.000000226 -0.000000136 -0.000000305 15 6 0.000000590 0.000000008 -0.000000506 16 6 0.000000003 -0.000000359 -0.000000420 17 6 -0.000000233 -0.000000836 -0.000000643 18 6 -0.000000165 -0.000000581 -0.000000378 19 6 -0.000000181 -0.000000502 -0.000000040 20 6 -0.000000174 -0.000000534 -0.000000349 21 6 -0.000000410 -0.000000777 -0.000000424 22 6 -0.000000496 -0.000000722 -0.000000323 23 6 -0.000000298 -0.000000445 -0.000000238 24 6 -0.000000034 -0.000000210 -0.000000245 25 6 -0.000000001 -0.000000249 -0.000000247 26 6 0.000000259 0.000000379 0.000000134 27 6 0.000000468 0.000000693 0.000000254 28 6 0.000000595 0.000000925 0.000000344 29 6 0.000000565 0.000000837 0.000000308 30 6 0.000000382 0.000000519 0.000000163 31 6 0.000000220 0.000000311 0.000000077 32 1 -0.000000722 0.000000534 0.000001138 33 1 -0.000000399 0.000000400 0.000000728 34 1 0.000000109 0.000000123 0.000000038 35 1 0.000000146 -0.000000249 -0.000000364 36 1 -0.000000320 -0.000001091 -0.000000751 37 1 -0.000000533 -0.000001013 -0.000000496 38 1 -0.000000602 -0.000000956 -0.000000360 39 1 0.000000120 -0.000000002 -0.000000072 40 1 0.000000174 -0.000000054 -0.000000208 41 1 0.000000492 0.000000763 0.000000306 42 1 0.000000683 0.000001018 0.000000379 43 1 0.000000338 0.000000444 0.000000132 44 1 -0.000000356 -0.000000122 0.000000179 45 1 -0.000000399 -0.000000214 0.000000161 46 1 0.000000676 0.000000139 -0.000000451 47 1 0.000000672 -0.000000177 -0.000000752 48 1 0.000000719 0.000000173 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000022 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 94 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00250 0.00303 0.00363 0.00660 Eigenvalues --- 0.00808 0.00966 0.01415 0.01548 0.01629 Eigenvalues --- 0.01795 0.01875 0.02026 0.02062 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02255 0.02267 0.02283 0.02388 Eigenvalues --- 0.02442 0.02480 0.02956 0.03149 0.04451 Eigenvalues --- 0.04703 0.04866 0.05180 0.05393 0.05559 Eigenvalues --- 0.05602 0.05983 0.06509 0.06749 0.07282 Eigenvalues --- 0.07369 0.08312 0.08881 0.09669 0.12569 Eigenvalues --- 0.15005 0.15344 0.15851 0.15927 0.15981 Eigenvalues --- 0.15983 0.16001 0.16005 0.16008 0.16014 Eigenvalues --- 0.16016 0.16114 0.16142 0.16878 0.18801 Eigenvalues --- 0.19136 0.19589 0.21171 0.21929 0.22066 Eigenvalues --- 0.22263 0.22874 0.23055 0.23497 0.23720 Eigenvalues --- 0.24019 0.24208 0.24760 0.24884 0.24919 Eigenvalues --- 0.25087 0.25121 0.25316 0.25852 0.26616 Eigenvalues --- 0.27856 0.29253 0.30062 0.30487 0.31405 Eigenvalues --- 0.32840 0.33343 0.34050 0.34459 0.34530 Eigenvalues --- 0.34620 0.34704 0.34819 0.35079 0.35337 Eigenvalues --- 0.35417 0.35470 0.35487 0.35495 0.35520 Eigenvalues --- 0.35697 0.35995 0.36053 0.36300 0.36555 Eigenvalues --- 0.38647 0.39913 0.41214 0.42190 0.42392 Eigenvalues --- 0.43190 0.44354 0.45405 0.45599 0.46573 Eigenvalues --- 0.46755 0.46924 0.47371 0.47739 0.47841 Eigenvalues --- 0.48083 0.48282 0.49695 0.50546 0.51227 Eigenvalues --- 0.52678 0.53537 0.54463 0.56044 0.59193 Eigenvalues --- 0.63219 0.67146 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-9.64187033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34828380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 -3.13705 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.620166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976565 6.690077 2 9 0 -2.017279 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114033 11.201018 5.099612 6 7 0 2.097945 10.929550 5.983436 7 7 0 2.721418 12.601916 4.591109 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759685 4.203439 11.983764 10 6 0 3.035315 11.794286 5.636915 11 6 0 1.504537 12.195401 4.278949 12 6 0 -0.112848 10.439032 5.104449 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355678 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978827 4.687702 11.271180 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106618 6.377064 10.065286 22 6 0 0.822428 5.801260 10.916238 23 6 0 2.016669 5.281566 10.396190 24 6 0 2.265152 5.349563 9.018675 25 6 0 1.326792 5.924737 8.175832 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509841 0.036799 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978292 11.847480 6.164129 33 1 0 0.877806 12.587139 3.489895 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072874 8.956081 37 1 0 -1.014774 6.796925 10.485664 38 1 0 0.635301 5.758299 11.983832 39 1 0 3.189821 4.949213 8.616823 40 1 0 1.514917 5.971675 7.109111 41 1 0 1.957086 8.698098 2.405428 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093213 4.816801 45 1 0 -0.267785 10.114798 6.135103 46 1 0 -0.468127 6.498717 3.631734 47 1 0 -2.243972 6.499161 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911130 5.614117 2.839500 0.000000 6 N 5.901490 5.210507 6.244983 3.094266 1.350156 7 N 7.622760 5.378594 5.668861 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368176 9 N 9.351331 12.707426 13.182721 9.039078 10.166471 10 C 7.187346 5.883311 6.222967 4.058814 2.081342 11 C 6.600495 4.068693 5.244380 3.787535 1.347138 12 C 4.086377 3.019577 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333316 9.534108 4.991318 5.910093 18 C 2.544037 6.352748 8.790160 4.090193 5.328089 19 C 8.191612 11.589318 12.279614 8.003523 9.164550 20 C 3.984007 7.639901 9.493464 4.770419 6.039047 21 C 4.701756 8.728511 10.848160 6.091714 7.029824 22 C 6.076025 9.956753 11.648552 6.980414 7.942012 23 C 6.766862 10.229110 11.236557 6.788438 7.994272 24 C 6.296973 9.321836 9.933936 5.631909 7.136081 25 C 4.981516 8.000390 8.992370 4.493176 6.111263 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172418 30 C 6.920041 2.344263 3.608636 4.795567 4.737569 31 C 5.599671 1.355821 4.067471 3.684480 3.704403 32 H 7.964623 6.958417 6.885647 4.787620 3.123314 33 H 6.800479 3.471060 5.011635 4.268154 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200984 35 H 2.840241 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055387 6.833731 37 H 4.426248 8.734590 11.373287 6.590886 7.275810 38 H 6.774122 10.818132 12.696028 8.001185 8.788905 39 H 7.122379 9.764987 9.777258 5.820679 7.467579 40 H 4.923662 7.381815 7.984353 3.644940 5.616477 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142122 43 H 7.358555 2.554592 4.508891 5.765124 5.469804 44 H 4.161927 2.314435 6.137413 3.360147 2.074141 45 H 3.484470 3.837617 6.773775 2.732958 2.039984 46 H 4.214190 4.653056 5.476698 2.616751 5.173928 47 H 3.468740 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883680 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414136 0.000000 9 N 9.165473 11.236715 7.634363 0.000000 10 C 1.321554 1.358127 5.708956 9.921097 0.000000 11 C 2.204493 1.320416 5.658975 11.327901 2.085245 12 C 2.429163 3.602034 3.377889 10.060025 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173095 10.363776 6.782664 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991104 8.019420 2.306489 7.761468 7.307832 18 C 5.207080 7.343685 1.378451 6.864030 6.510037 19 C 8.227810 10.359748 6.488553 1.162767 9.069270 20 C 5.596147 7.837630 2.462670 5.394483 6.811155 21 C 6.499749 8.758606 3.732140 4.832547 7.669974 22 C 7.229028 9.479575 4.877439 3.510004 8.287611 23 C 7.167896 9.369267 5.090806 2.592462 8.130428 24 C 6.354282 8.509298 4.251787 3.512689 7.318737 25 C 5.518101 7.705839 2.870714 4.835513 6.619423 26 C 4.054980 4.392935 4.434674 11.366155 4.686267 27 C 4.436873 4.494140 5.194004 11.538956 4.815099 28 C 5.530635 5.086086 6.543594 12.854692 5.677269 29 C 6.223353 5.561147 7.216237 13.942412 6.358491 30 C 5.958084 5.475219 6.695392 13.809969 6.260960 31 C 4.942626 4.912746 5.369343 12.587758 5.475554 32 H 2.100226 2.150186 6.322127 9.609751 1.081661 33 H 3.233278 2.147509 6.161338 12.277519 3.145338 34 H 3.209973 4.980016 1.939928 8.177894 4.338843 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857944 8.908116 3.349940 7.715721 8.158523 37 H 6.858402 9.077600 4.072210 5.636128 8.055260 38 H 8.055180 10.287824 5.836283 3.489896 9.081661 39 H 6.625055 8.659656 4.892241 3.495314 7.467178 40 H 5.117381 7.194169 2.523082 5.650477 6.195302 41 H 4.219166 4.538855 4.937982 10.732933 4.603419 42 H 7.173534 6.291078 8.289605 14.944961 7.188421 43 H 6.753636 6.154175 7.454869 14.720717 7.032646 44 H 3.256412 3.964565 4.097184 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634493 6.952887 2.992048 9.638418 6.658671 47 H 6.632909 7.925449 3.468258 10.536374 7.740584 48 H 6.093629 6.953549 4.180961 11.328244 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788180 4.820243 3.915466 4.674641 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364862 8.981359 8.941572 8.924031 9.262667 20 C 7.375874 5.370805 5.290337 4.935094 5.478708 21 C 8.362449 6.411671 6.534252 6.147629 6.770245 22 C 9.241424 7.494035 7.602551 7.346150 7.885109 23 C 9.245757 7.690046 7.640432 7.546368 7.933462 24 C 8.361163 6.846806 6.609636 6.600962 6.870136 25 C 7.385020 5.646664 5.353196 5.238648 5.560272 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660695 29 C 4.718087 5.085876 4.353233 5.125937 5.099413 30 C 4.397959 4.398237 3.851348 4.424174 4.640331 31 C 3.703085 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626674 7.632715 33 H 1.081136 2.864008 3.581325 4.878676 5.915733 34 H 4.348765 2.649794 1.923948 2.490864 3.089809 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746473 5.879527 4.951718 5.673790 37 H 8.603126 6.560174 6.823103 6.313136 7.049169 38 H 10.077553 8.354334 8.563914 8.277698 8.864933 39 H 8.611886 7.306333 6.952716 7.077461 7.211556 40 H 6.837008 5.159997 4.636954 4.613525 4.786593 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551339 6.133885 5.437070 6.177025 6.063774 43 H 5.053269 5.079350 4.700523 5.098658 5.352889 44 H 2.733063 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091504 2.178040 2.727099 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741476 7.896106 7.011018 8.851176 7.099605 33 H 5.736689 7.635842 7.223042 11.285556 8.081093 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392244 5.150893 5.019922 9.901029 6.141740 45 H 2.548462 3.918943 3.537074 8.146971 4.487901 46 H 2.767501 4.802514 4.192119 8.574521 5.087115 47 H 2.691466 4.483713 4.393810 9.427057 5.577740 48 H 3.436175 5.707921 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047082 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075886 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470924 10.378073 9.144932 31 C 8.979946 10.114068 10.200403 9.159585 7.895191 32 H 7.863267 8.312569 8.054162 7.301110 6.793843 33 H 9.097795 10.059910 10.117574 9.212744 8.157646 34 H 5.122233 6.015256 5.862930 4.746647 3.557325 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285587 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932223 12.932251 12.766459 11.558673 10.435727 43 H 11.063352 12.226198 12.334885 11.287928 10.022117 44 H 7.104906 8.264785 8.581045 7.804156 6.566970 45 H 5.426137 6.531036 6.836353 6.118678 4.925836 46 H 6.444849 7.430746 7.308456 6.149025 4.919351 47 H 6.777245 7.931298 8.083844 7.115977 5.805081 48 H 7.833632 8.935937 8.936111 7.822002 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495048 7.264917 7.268803 33 H 3.144004 3.636077 4.050615 4.069370 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343088 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204638 9.489143 10.621783 10.600080 40 H 5.909470 6.141792 7.481220 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436906 4.969704 4.928093 0.000000 35 H 2.830112 7.123372 4.804315 3.491885 0.000000 36 H 7.853697 8.695366 8.562205 5.242911 5.204746 37 H 9.145789 8.313512 9.276272 5.649034 6.816195 38 H 11.047808 9.062155 10.901322 7.037901 8.943670 39 H 9.458338 7.363660 9.485184 5.033743 8.086503 40 H 7.138369 6.440985 7.567628 2.774479 5.629787 41 H 3.369232 5.303934 4.179181 3.168277 4.521699 42 H 3.390745 8.052883 4.836593 6.932970 6.062349 43 H 2.135914 8.060530 4.146370 6.558652 4.573265 44 H 2.800121 5.152982 2.699872 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016622 46 H 4.248954 7.402226 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843248 3.901286 2.516596 48 H 3.068137 7.892710 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106204 7.359022 5.454679 42 H 11.094026 12.251211 13.933175 11.597915 9.507665 43 H 9.722773 11.168835 13.144501 11.562310 9.247862 44 H 6.042576 7.113368 9.072079 8.320279 6.123820 45 H 4.824907 5.522106 7.348624 6.693074 4.614345 46 H 5.813769 6.882159 8.457146 6.374375 4.037621 47 H 5.373999 6.966378 8.862345 7.533024 5.145536 48 H 6.704003 8.113989 9.926098 8.087158 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496106 6.397848 6.060036 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556893 5.136203 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716006710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2659 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000793 -0.000000639 2 9 0.000000061 -0.000000007 -0.000000051 3 9 0.000000783 0.000001219 0.000000478 4 8 0.000000222 0.000000325 0.000000003 5 7 -0.000000383 0.000000293 0.000000551 6 7 -0.000000516 0.000000202 0.000000711 7 7 -0.000000640 0.000000606 0.000000982 8 7 0.000000046 -0.000000301 -0.000000305 9 7 -0.000000304 -0.000000418 -0.000000059 10 6 -0.000000632 0.000000402 0.000001006 11 6 -0.000000446 0.000000356 0.000000705 12 6 -0.000000316 -0.000000007 0.000000226 13 6 0.000000079 0.000000104 0.000000024 14 6 0.000000238 -0.000000149 -0.000000345 15 6 0.000000584 0.000000013 -0.000000503 16 6 0.000000008 -0.000000358 -0.000000389 17 6 -0.000000187 -0.000000847 -0.000000672 18 6 -0.000000124 -0.000000591 -0.000000367 19 6 -0.000000551 -0.000000277 -0.000000375 20 6 -0.000000159 -0.000000522 -0.000000458 21 6 -0.000000354 -0.000000856 -0.000000322 22 6 -0.000000277 -0.000000842 -0.000000396 23 6 -0.000000190 -0.000000499 -0.000000195 24 6 -0.000000048 -0.000000221 0.000000066 25 6 0.000000048 -0.000000238 -0.000000190 26 6 0.000000273 0.000000366 0.000000142 27 6 0.000000462 0.000000694 0.000000264 28 6 0.000000582 0.000000934 0.000000337 29 6 0.000000587 0.000000820 0.000000315 30 6 0.000000371 0.000000529 0.000000176 31 6 0.000000196 0.000000315 0.000000080 32 1 -0.000000692 0.000000545 0.000001145 33 1 -0.000000375 0.000000386 0.000000757 34 1 0.000000085 0.000000092 0.000000117 35 1 0.000000156 -0.000000233 -0.000000351 36 1 -0.000000368 -0.000001081 -0.000000742 37 1 -0.000000574 -0.000001045 -0.000000490 38 1 -0.000000635 -0.000000964 -0.000000439 39 1 0.000000057 0.000000070 -0.000000077 40 1 0.000000192 -0.000000037 -0.000000199 41 1 0.000000481 0.000000758 0.000000304 42 1 0.000000680 0.000001021 0.000000379 43 1 0.000000346 0.000000446 0.000000125 44 1 -0.000000345 -0.000000133 0.000000199 45 1 -0.000000387 -0.000000214 0.000000133 46 1 0.000000676 0.000000142 -0.000000449 47 1 0.000000670 -0.000000182 -0.000000755 48 1 0.000000712 0.000000178 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000043 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 95 DE= -2.68D-11 DEPred=-5.62D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00178 0.00244 0.00300 0.00360 0.00677 Eigenvalues --- 0.00819 0.00966 0.01401 0.01582 0.01635 Eigenvalues --- 0.01795 0.01876 0.02029 0.02062 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02268 0.02282 0.02388 Eigenvalues --- 0.02440 0.02480 0.02957 0.03150 0.04469 Eigenvalues --- 0.04717 0.04861 0.05192 0.05407 0.05558 Eigenvalues --- 0.05607 0.05999 0.06511 0.06776 0.07348 Eigenvalues --- 0.07412 0.08315 0.08883 0.09682 0.12590 Eigenvalues --- 0.15014 0.15385 0.15861 0.15927 0.15980 Eigenvalues --- 0.15989 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16023 0.16114 0.16140 0.16885 0.18843 Eigenvalues --- 0.19126 0.19788 0.21189 0.21927 0.22059 Eigenvalues --- 0.22255 0.22835 0.23029 0.23508 0.23718 Eigenvalues --- 0.24026 0.24450 0.24798 0.24880 0.24933 Eigenvalues --- 0.25089 0.25135 0.25321 0.25861 0.26682 Eigenvalues --- 0.27977 0.29245 0.30142 0.30533 0.31482 Eigenvalues --- 0.32913 0.33359 0.34006 0.34465 0.34531 Eigenvalues --- 0.34620 0.34705 0.34816 0.35153 0.35337 Eigenvalues --- 0.35416 0.35476 0.35494 0.35498 0.35526 Eigenvalues --- 0.35698 0.35993 0.36049 0.36296 0.36546 Eigenvalues --- 0.38646 0.39898 0.41157 0.42088 0.42406 Eigenvalues --- 0.43311 0.44390 0.45407 0.46318 0.46648 Eigenvalues --- 0.46816 0.46956 0.47327 0.47722 0.47877 Eigenvalues --- 0.48095 0.48307 0.49756 0.50779 0.51697 Eigenvalues --- 0.52725 0.53537 0.54451 0.56077 0.59252 Eigenvalues --- 0.63231 0.67215 1.26169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.46149701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78285136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000392 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.932368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962516 7.976542 6.690074 2 9 0 -2.017273 10.804821 2.789894 3 9 0 2.370992 9.380247 -0.060172 4 8 0 1.086104 8.435265 4.457238 5 7 0 1.114060 11.201002 5.099609 6 7 0 2.097958 10.929531 5.983447 7 7 0 2.721474 12.601865 4.591102 8 7 0 -0.484291 7.381173 6.490656 9 7 0 3.759706 4.203489 11.983770 10 6 0 3.035346 11.794246 5.636923 11 6 0 1.504590 12.195366 4.278934 12 6 0 -0.112834 10.439037 5.104447 13 6 0 -0.055274 9.197292 4.171209 14 6 0 -1.348781 8.336844 4.372339 15 6 0 -1.355712 7.109387 3.451681 16 6 0 -1.468514 7.891460 5.803973 17 6 0 -2.181142 7.280751 8.049663 18 6 0 -0.860613 7.035202 7.770818 19 6 0 2.978843 4.687743 11.271184 20 6 0 0.126608 6.441842 8.683645 21 6 0 -0.106667 6.376973 10.065276 22 6 0 0.822385 5.801179 10.916228 23 6 0 2.016679 5.281594 10.396193 24 6 0 2.265207 5.349686 9.018692 25 6 0 1.326839 5.924848 8.175849 26 6 0 0.059170 9.650887 2.719799 27 6 0 1.176773 9.302207 1.959857 28 6 0 1.284497 9.731883 0.645645 29 6 0 0.311461 10.509831 0.036794 30 6 0 -0.808052 10.865460 0.782488 31 6 0 -0.913196 10.435057 2.095242 32 1 0 3.978319 11.847432 6.164148 33 1 0 0.877874 12.587101 3.489867 34 1 0 0.930472 8.013149 5.323458 35 1 0 -2.212021 8.965328 4.135462 36 1 0 -2.731238 7.072835 8.956069 37 1 0 -1.014867 6.796745 10.485648 38 1 0 0.635220 5.758143 11.983813 39 1 0 3.189916 4.949420 8.616849 40 1 0 1.515002 5.971858 7.109137 41 1 0 1.957064 8.698072 2.405416 42 1 0 0.430816 10.827296 -0.992949 43 1 0 -1.601442 11.471660 0.359183 44 1 0 -0.937883 11.093230 4.816800 45 1 0 -0.267773 10.114805 6.135101 46 1 0 -0.468165 6.498727 3.631725 47 1 0 -2.244010 6.499189 3.635066 48 1 0 -1.360470 7.415314 2.402663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909588 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646214 4.245678 4.790712 0.000000 5 N 5.435549 3.911137 5.614122 2.839494 0.000000 6 N 5.901514 5.210515 6.245011 3.094273 1.350156 7 N 7.622797 5.378609 5.668863 4.478048 2.191980 8 N 2.556527 5.269444 7.420397 2.777056 4.368161 9 N 9.351333 12.707417 13.182712 9.039069 10.166430 10 C 7.187373 5.883324 6.222994 4.058812 2.081342 11 C 6.600538 4.068706 5.244367 3.787516 1.347138 12 C 4.086414 3.019577 5.827840 2.423105 1.444259 13 C 4.035711 2.888187 4.881068 1.401871 2.498824 14 C 2.847078 3.006980 5.879843 2.438352 3.846806 15 C 3.717656 3.812068 5.601628 2.954922 5.055369 16 C 1.739096 4.227705 7.165647 2.938621 4.256628 17 C 1.715562 6.333333 9.534109 4.991325 5.910122 18 C 2.544037 6.352756 8.790160 4.090195 5.328093 19 C 8.191613 11.589310 12.279605 8.003515 9.164513 20 C 3.984008 7.639903 9.493462 4.770418 6.039038 21 C 4.701753 8.728542 10.848187 6.091746 7.029885 22 C 6.076023 9.956777 11.648574 6.980438 7.942053 23 C 6.766864 10.229106 11.236550 6.788431 7.994242 24 C 6.296978 9.321806 9.933900 5.631869 7.135982 25 C 4.981521 8.000359 8.992334 4.493130 6.111164 26 C 5.262804 2.376571 3.625742 2.356062 3.029711 27 C 6.423866 3.626120 2.347927 2.645132 3.669796 28 C 7.592987 4.080524 1.342497 4.030982 4.693096 29 C 7.835982 3.617952 2.350964 4.944110 5.172425 30 C 6.920053 2.344263 3.608636 4.795567 4.737577 31 C 5.599686 1.355821 4.067471 3.684480 3.704411 32 H 7.964645 6.958430 6.885685 4.787623 3.123314 33 H 6.800527 3.471075 5.011596 4.268127 2.137364 34 H 4.126056 4.785560 5.738251 0.976084 3.200972 35 H 2.840243 2.287404 6.227319 3.355910 4.121970 36 H 2.450492 7.242872 10.613647 6.055394 6.833767 37 H 4.426244 8.734651 11.373338 6.590945 7.275934 38 H 6.774118 10.818171 12.696066 8.001225 8.788985 39 H 7.122384 9.764935 9.777196 5.820610 7.467424 40 H 4.923672 7.381759 7.984286 3.644845 5.616307 41 H 6.563624 4.514595 2.591491 2.244462 3.772796 42 H 8.869631 4.505945 2.593898 5.987968 6.142129 43 H 7.358570 2.554592 4.508891 5.765124 5.469813 44 H 4.161974 2.314436 6.137412 3.360147 2.074143 45 H 3.484509 3.837614 6.773777 2.732959 2.039983 46 H 4.214169 4.653049 5.476684 2.616754 5.173926 47 H 3.468703 4.393654 6.576741 3.938783 5.960585 48 H 4.611228 3.474205 4.883679 3.353699 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417705 6.414114 0.000000 9 N 9.165420 11.236645 7.634362 0.000000 10 C 1.321554 1.358127 5.708933 9.921025 0.000000 11 C 2.204493 1.320416 5.658959 11.327848 2.085245 12 C 2.429162 3.602034 3.377882 10.060005 3.468596 13 C 3.304734 4.413361 2.976941 10.026378 4.294697 14 C 4.604097 5.899597 2.479500 10.055603 5.724803 15 C 5.738570 6.934627 3.173108 10.363797 6.782668 16 C 4.688476 6.419889 1.304078 8.895241 5.961912 17 C 5.991122 8.019448 2.306489 7.761470 7.307852 18 C 5.207076 7.343683 1.378451 6.864030 6.510031 19 C 8.227760 10.359685 6.488553 1.162767 9.069204 20 C 5.596128 7.837610 2.462670 5.394484 6.811131 21 C 6.499807 8.758667 3.732148 4.832545 7.670033 22 C 7.229067 9.479615 4.877445 3.510002 8.287648 23 C 7.167854 9.369215 5.090806 2.592461 8.130373 24 C 6.354160 8.509162 4.251782 3.512689 7.318594 25 C 5.517980 7.705711 2.870706 4.835513 6.619288 26 C 4.054996 4.392939 4.434672 11.366146 4.686281 27 C 4.436896 4.494141 5.194002 11.538947 4.815119 28 C 5.530661 5.086092 6.543593 12.854683 5.677294 29 C 6.223375 5.561159 7.216236 13.942402 6.358515 30 C 5.958102 5.475235 6.695391 13.809960 6.260982 31 C 4.942640 4.912759 5.369341 12.587749 5.475572 32 H 2.100226 2.150186 6.322101 9.609665 1.081661 33 H 3.233277 2.147509 6.161324 12.277471 3.145338 34 H 3.209968 4.979995 1.939923 8.177887 4.338830 35 H 5.084197 6.145842 3.322881 10.951373 6.147521 36 H 6.857968 8.908153 3.349941 7.715729 8.158550 37 H 6.858528 9.077738 4.072226 5.636124 8.055393 38 H 8.055262 10.287913 5.836292 3.489894 9.081748 39 H 6.624870 8.659445 4.892230 3.495316 7.466960 40 H 5.117181 7.193961 2.523066 5.650476 6.195083 41 H 4.219190 4.538849 4.937978 10.732924 4.603436 42 H 7.173557 6.291092 8.289604 14.944951 7.188448 43 H 6.753652 6.154194 7.454869 14.720708 7.032667 44 H 3.256409 3.964570 4.097182 10.995514 4.117108 45 H 2.506684 4.183898 2.765148 9.239652 3.738890 46 H 5.634502 6.952877 2.992066 9.638448 6.658673 47 H 6.632911 7.925446 3.468270 10.536399 7.740585 48 H 6.093641 6.953549 4.180974 11.328267 6.997048 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381305 1.554406 0.000000 14 C 4.799858 2.546128 1.566520 0.000000 15 C 5.893459 3.919561 2.562852 1.534376 0.000000 16 C 5.448733 2.969403 2.523562 1.504088 2.481460 17 C 7.208083 4.788212 4.820254 3.915466 4.674628 18 C 6.664438 4.388029 4.275557 3.671818 4.348054 19 C 10.364815 8.981342 8.941563 8.924032 9.262686 20 C 7.375863 5.370806 5.290337 4.935096 5.478717 21 C 8.362512 6.411726 6.534284 6.147641 6.770243 22 C 9.241466 7.494075 7.602575 7.346159 7.885111 23 C 9.245720 7.690034 7.640426 7.546370 7.933480 24 C 8.361051 6.846743 6.609599 6.600956 6.870169 25 C 7.384913 5.646598 5.353155 5.238641 5.560304 26 C 3.315798 2.517402 1.524939 2.537700 2.999461 27 C 3.722359 3.583842 2.533580 3.623592 3.667081 28 C 4.395222 4.725835 3.809248 4.771638 4.660690 29 C 4.718086 5.085877 4.353233 5.125936 5.099406 30 C 4.397965 4.398238 3.851349 4.424174 4.640324 31 C 3.703091 3.113825 2.564708 3.126883 3.618816 32 H 3.129604 4.454668 5.221582 6.626673 7.632721 33 H 1.081136 2.864009 3.581312 4.878672 5.915718 34 H 4.348744 2.649790 1.923946 2.490864 3.089818 35 H 4.926147 2.741776 2.169480 1.093748 2.155305 36 H 8.127617 5.746508 5.879540 4.951716 5.673773 37 H 8.603259 6.560280 6.823165 6.313157 7.049156 38 H 10.077638 8.354401 8.563954 8.277711 8.864928 39 H 8.611711 7.306232 6.952653 7.077449 7.211599 40 H 6.836827 5.159876 4.636875 4.613510 4.786644 41 H 3.993228 3.821022 2.723371 3.863662 3.820089 42 H 5.551338 6.133885 5.437070 6.177025 6.063767 43 H 5.053279 5.079350 4.700524 5.098659 5.352883 44 H 2.733071 1.091520 2.188691 2.822064 4.231919 45 H 3.303840 1.091503 2.178040 2.727096 4.173355 46 H 6.063195 4.221518 2.782764 2.168563 1.092273 47 H 6.849306 4.714170 3.515363 2.173012 1.093181 48 H 5.880294 4.242539 2.829618 2.174621 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723029 3.030340 2.503246 3.718614 1.402687 22 C 5.979351 4.407664 3.774771 2.452763 2.424661 23 C 6.328227 5.208122 4.271598 1.429695 2.802029 24 C 5.543979 4.943486 3.764161 2.453807 2.424597 25 C 4.160211 3.763022 2.486340 3.720302 1.402033 26 C 3.865428 6.248520 5.761997 10.309388 6.772739 27 C 4.874935 7.242074 6.561824 10.547111 7.381996 28 C 6.129810 8.534529 7.914649 11.883444 8.762107 29 C 6.579098 8.991446 8.559319 12.931479 9.557758 30 C 5.873347 8.218720 7.969341 12.748236 9.103311 31 C 4.531330 6.856563 6.616187 11.505542 7.773931 32 H 6.741471 7.896120 7.011006 8.851097 7.099574 33 H 5.736695 7.635881 7.223051 11.285514 8.081085 34 H 2.449661 4.201280 3.186525 7.115448 3.795532 35 H 2.118944 4.261423 4.332148 9.806189 5.702906 36 H 3.492897 1.080466 2.214830 6.607075 2.939328 37 H 4.829314 2.743808 2.729644 4.584177 2.162437 38 H 6.867835 5.072254 4.649486 2.673231 3.408407 39 H 6.186181 5.882608 4.633901 2.675541 3.408173 40 H 3.780171 4.032279 2.685530 4.595043 2.151186 41 H 4.892382 7.140804 6.284264 9.784100 6.917897 42 H 7.643608 10.058288 9.635943 13.949750 10.628322 43 H 6.517764 8.777429 8.669678 13.640833 9.878355 44 H 3.392257 5.150931 5.019938 9.901014 6.141746 45 H 2.548467 3.918979 3.537087 8.146955 4.487903 46 H 2.767502 4.802503 4.192125 8.574548 5.087130 47 H 2.691463 4.483688 4.393807 9.427079 5.577747 48 H 3.436175 5.707909 5.404760 10.243044 6.527617 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789166 2.412382 1.386265 0.000000 26 C 8.043759 9.087585 9.047077 7.939962 6.727469 27 C 8.712178 9.622857 9.383099 8.162981 7.075848 28 C 10.095554 11.006764 10.743107 9.501229 8.437966 29 C 10.854760 11.865687 11.728571 10.541286 9.396663 30 C 10.334826 11.445434 11.470919 10.378041 9.144900 31 C 8.979976 10.114092 10.200399 9.159552 7.895158 32 H 7.863323 8.312603 8.054096 7.300950 6.793695 33 H 9.097858 10.059953 10.117541 9.212642 8.157549 34 H 5.122263 6.015279 5.862924 4.746610 3.557280 35 H 6.804028 8.074543 8.405270 7.547475 6.171935 36 H 2.933076 4.252948 5.274961 5.285606 4.288894 37 H 1.085240 2.133552 3.390274 3.873606 3.402788 38 H 2.148052 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148719 40 H 3.395982 3.873344 3.396010 2.143900 1.084200 41 H 8.265588 9.061645 8.690707 7.419033 6.433183 42 H 11.932251 12.932273 12.766454 11.558640 10.435694 43 H 11.063383 12.226222 12.334881 11.287898 10.022087 44 H 7.104963 8.264827 8.581036 7.804100 6.566913 45 H 5.426198 6.531079 6.836341 6.118615 4.925767 46 H 6.444850 7.430752 7.308481 6.149068 4.919394 47 H 6.777225 7.931287 8.083863 7.116025 5.805130 48 H 7.833633 8.935943 8.936130 7.822032 6.540091 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396598 2.381103 2.725002 2.396369 1.385506 32 H 5.661102 5.657110 6.495082 7.264949 7.268829 33 H 3.143984 3.636043 4.050581 4.069347 3.624403 34 H 3.196935 3.610561 4.996130 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101715 36 H 7.302315 8.318031 9.605197 10.031173 9.213581 37 H 8.343146 9.152581 10.522726 11.168021 10.523712 38 H 10.065150 10.645814 12.031883 12.861361 12.395055 39 H 8.165817 8.204575 9.489081 10.621724 10.600023 40 H 5.909399 6.141719 7.481153 8.488801 8.328890 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974904 4.042822 45 H 3.462138 4.492182 5.717542 6.138477 5.431928 46 H 3.323523 3.655197 4.737277 5.442454 5.225135 47 H 4.009433 4.729164 5.642456 5.963493 5.409575 48 H 2.667159 3.192811 3.930579 4.238954 3.851447 31 32 33 34 35 31 C 0.000000 32 H 6.517493 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969693 4.928069 0.000000 35 H 2.830114 7.123369 4.804319 3.491882 0.000000 36 H 7.853710 8.695387 8.562254 5.242917 5.204745 37 H 9.145849 8.313646 9.276402 5.649087 6.816215 38 H 11.047848 9.062243 10.901406 7.037937 8.943681 39 H 9.458281 7.363416 9.485022 5.033681 8.086487 40 H 7.138307 6.440753 7.567462 2.774382 5.629770 41 H 3.369231 5.303961 4.179143 3.168276 4.521698 42 H 3.390745 8.052918 4.836571 6.932970 6.062352 43 H 2.135915 8.060555 4.146373 6.558652 4.573269 44 H 2.800121 5.152981 2.699885 3.637905 2.572083 45 H 4.103607 4.586081 3.797633 2.551767 3.016612 46 H 4.248944 7.402231 6.237006 2.666762 3.062500 47 H 4.430934 8.585880 6.843239 3.901292 2.516598 48 H 3.068128 7.892724 5.739301 3.759902 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315549 0.000000 38 H 4.714731 2.458857 0.000000 39 H 6.299526 4.958348 4.303132 0.000000 40 H 4.759607 4.299012 4.958039 2.474654 0.000000 41 H 8.217824 8.816890 10.106242 7.358954 5.454599 42 H 11.094032 12.251266 13.933214 11.597857 9.507604 43 H 9.722785 11.168894 13.144541 11.562256 9.247806 44 H 6.042619 7.113476 9.072148 8.320186 6.123716 45 H 4.824946 5.522221 7.348696 6.692973 4.614222 46 H 5.813754 6.882147 8.457145 6.374431 4.037689 47 H 5.373968 6.966333 8.862318 7.533093 5.145621 48 H 6.703986 8.113982 9.926098 8.087196 5.701122 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974717 4.522596 0.000000 45 H 4.568105 7.197553 6.081197 1.773211 0.000000 46 H 3.496096 6.397835 6.060026 4.768070 4.402620 47 H 4.898586 6.877916 5.989138 4.920129 4.819581 48 H 3.556896 5.136196 4.548387 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717602451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000037 -0.000020 0.000028 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2454 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3140 1502. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000438 -0.000000778 -0.000000638 2 9 0.000000135 -0.000000086 -0.000000094 3 9 0.000001034 0.000001152 0.000000306 4 8 0.000000589 0.000000101 -0.000000143 5 7 -0.000000896 0.000000681 -0.000000043 6 7 -0.000000096 0.000000209 0.000001011 7 7 -0.000000598 0.000000596 0.000001001 8 7 -0.000000365 -0.000000159 -0.000000577 9 7 -0.000000380 -0.000000382 -0.000000153 10 6 -0.000000525 0.000000393 0.000000926 11 6 -0.000000567 0.000000037 0.000001132 12 6 -0.000000225 -0.000000821 -0.000000060 13 6 -0.000000336 0.000001148 0.000000011 14 6 0.000000186 -0.000000228 -0.000000378 15 6 0.000000683 -0.000000064 -0.000000428 16 6 0.000000647 -0.000000429 -0.000000417 17 6 -0.000000158 -0.000000659 -0.000000897 18 6 -0.000000098 -0.000000821 0.000000017 19 6 0.000000074 -0.000000657 0.000000202 20 6 -0.000000162 -0.000000538 -0.000000207 21 6 -0.000000469 -0.000000660 -0.000000880 22 6 -0.000000219 -0.000000829 -0.000000355 23 6 -0.000000578 -0.000000321 -0.000000138 24 6 -0.000000164 -0.000000164 -0.000000427 25 6 -0.000000071 -0.000000288 -0.000000170 26 6 0.000000361 0.000000166 0.000000207 27 6 0.000000515 0.000000676 0.000000263 28 6 0.000000163 0.000001063 0.000000718 29 6 0.000000714 0.000000777 0.000000133 30 6 0.000000407 0.000000483 0.000000165 31 6 0.000000070 0.000000536 0.000000241 32 1 -0.000000685 0.000000566 0.000001136 33 1 -0.000000400 0.000000447 0.000000753 34 1 0.000000081 -0.000000019 0.000000367 35 1 0.000000064 -0.000000233 -0.000000372 36 1 -0.000000179 -0.000001145 -0.000000710 37 1 -0.000000525 -0.000000952 -0.000000505 38 1 -0.000000550 -0.000000949 -0.000000333 39 1 0.000000122 -0.000000039 0.000000002 40 1 0.000000095 -0.000000034 -0.000000210 41 1 0.000000524 0.000000792 0.000000264 42 1 0.000000676 0.000001005 0.000000409 43 1 0.000000310 0.000000442 0.000000172 44 1 -0.000000328 -0.000000054 0.000000053 45 1 -0.000000426 -0.000000116 0.000000291 46 1 0.000000637 0.000000162 -0.000000494 47 1 0.000000612 -0.000000199 -0.000000746 48 1 0.000000738 0.000000192 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001152 RMS 0.000000526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000122 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 96 DE= -2.27D-12 DEPred=-2.93D-11 R= 7.75D-02 Trust test= 7.75D-02 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00269 0.00311 0.00370 0.00651 Eigenvalues --- 0.00803 0.00966 0.01419 0.01532 0.01626 Eigenvalues --- 0.01796 0.01875 0.02027 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02227 0.02234 Eigenvalues --- 0.02250 0.02255 0.02267 0.02289 0.02389 Eigenvalues --- 0.02442 0.02481 0.02957 0.03145 0.04434 Eigenvalues --- 0.04698 0.04895 0.05179 0.05393 0.05560 Eigenvalues --- 0.05597 0.05984 0.06508 0.06744 0.07269 Eigenvalues --- 0.07371 0.08312 0.08884 0.09656 0.12543 Eigenvalues --- 0.14992 0.15324 0.15800 0.15926 0.15979 Eigenvalues --- 0.15991 0.16003 0.16006 0.16009 0.16014 Eigenvalues --- 0.16027 0.16113 0.16144 0.16897 0.18812 Eigenvalues --- 0.19145 0.19433 0.21187 0.21935 0.21961 Eigenvalues --- 0.22223 0.22856 0.23082 0.23525 0.23715 Eigenvalues --- 0.23985 0.24050 0.24754 0.24886 0.24915 Eigenvalues --- 0.25073 0.25121 0.25312 0.25853 0.26598 Eigenvalues --- 0.27913 0.29250 0.30054 0.30491 0.31320 Eigenvalues --- 0.32797 0.33336 0.34097 0.34460 0.34531 Eigenvalues --- 0.34620 0.34700 0.34824 0.35059 0.35339 Eigenvalues --- 0.35416 0.35470 0.35488 0.35495 0.35521 Eigenvalues --- 0.35693 0.35994 0.36042 0.36320 0.36555 Eigenvalues --- 0.38673 0.39912 0.41116 0.42085 0.42382 Eigenvalues --- 0.43190 0.44352 0.45397 0.45533 0.46600 Eigenvalues --- 0.46737 0.46924 0.47386 0.47732 0.47867 Eigenvalues --- 0.48085 0.48295 0.49637 0.50394 0.51065 Eigenvalues --- 0.52715 0.53556 0.54449 0.56040 0.59162 Eigenvalues --- 0.63092 0.66998 1.26171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.20449813D-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: 0.33068 0.66932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 -0.00000 0.00000 -0.00000 2.72925 R10 2.49738 0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 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0.00000 -0.00000 0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 -0.00000 0.00000 -0.00000 3.13834 D100 0.00439 0.00000 -0.00000 0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 -0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.638945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017276 10.804807 2.789889 3 9 0 2.371011 9.380272 -0.060160 4 8 0 1.086112 8.435270 4.457241 5 7 0 1.114041 11.201013 5.099611 6 7 0 2.097952 10.929543 5.983435 7 7 0 2.721432 12.601902 4.591103 8 7 0 -0.484288 7.381160 6.490651 9 7 0 3.759691 4.203453 11.983766 10 6 0 3.035326 11.794273 5.636910 11 6 0 1.504550 12.195391 4.278944 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348773 8.336832 4.372334 15 6 0 -1.355689 7.109373 3.451680 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181133 7.280771 8.049668 18 6 0 -0.860608 7.035204 7.770818 19 6 0 2.978831 4.687714 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106635 6.377033 10.065283 22 6 0 0.822413 5.801232 10.916235 23 6 0 2.016672 5.281574 10.396191 24 6 0 2.265170 5.349603 9.018681 25 6 0 1.326807 5.924774 8.175838 26 6 0 0.059176 9.650888 2.719801 27 6 0 1.176785 9.302218 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865458 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978304 11.847465 6.164125 33 1 0 0.877821 12.587130 3.489889 34 1 0 0.930480 8.013149 5.323460 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731224 7.072864 8.956078 37 1 0 -1.014805 6.796864 10.485659 38 1 0 0.635273 5.758246 11.983826 39 1 0 3.189852 4.949281 8.616832 40 1 0 1.514945 5.971736 7.109120 41 1 0 1.957080 8.698089 2.405425 42 1 0 0.430827 10.827305 -0.992944 43 1 0 -1.601442 11.471651 0.359182 44 1 0 -0.937900 11.093216 4.816802 45 1 0 -0.267779 10.114799 6.135103 46 1 0 -0.468139 6.498719 3.631731 47 1 0 -2.243984 6.499169 3.635059 48 1 0 -1.360440 7.415298 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911130 5.614117 2.839499 0.000000 6 N 5.901499 5.210508 6.244985 3.094267 1.350156 7 N 7.622771 5.378594 5.668857 4.478060 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368172 9 N 9.351332 12.707422 13.182717 9.039075 10.166460 10 C 7.187356 5.883312 6.222968 4.058813 2.081342 11 C 6.600507 4.068693 5.244376 3.787532 1.347137 12 C 4.086388 3.019577 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534109 4.991320 5.910102 18 C 2.544038 6.352750 8.790161 4.090194 5.328091 19 C 8.191613 11.589315 12.279611 8.003521 9.164540 20 C 3.984008 7.639901 9.493464 4.770419 6.039045 21 C 4.701755 8.728521 10.848169 6.091725 7.029846 22 C 6.076025 9.956761 11.648560 6.980422 7.942028 23 C 6.766863 10.229108 11.236555 6.788436 7.994265 24 C 6.296975 9.321826 9.933924 5.631896 7.136050 25 C 4.981518 8.000379 8.992358 4.493160 6.111232 26 C 5.262796 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693090 29 C 7.835977 3.617952 2.350964 4.944110 5.172418 30 C 6.920044 2.344263 3.608636 4.795567 4.737569 31 C 5.599676 1.355821 4.067471 3.684480 3.704404 32 H 7.964633 6.958418 6.885648 4.787620 3.123314 33 H 6.800490 3.471060 5.011627 4.268150 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200981 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242859 10.613647 6.055389 6.833742 37 H 4.426247 8.734611 11.373304 6.590906 7.275853 38 H 6.774121 10.818145 12.696041 8.001199 8.788934 39 H 7.122380 9.764969 9.777238 5.820656 7.467529 40 H 4.923665 7.381796 7.984331 3.644908 5.616421 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142122 43 H 7.358559 2.554592 4.508891 5.765124 5.469804 44 H 4.161939 2.314435 6.137413 3.360147 2.074141 45 H 3.484482 3.837617 6.773775 2.732958 2.039984 46 H 4.214184 4.653054 5.476694 2.616751 5.173928 47 H 3.468729 4.393657 6.576745 3.938782 5.960585 48 H 4.611242 3.474212 4.883681 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417721 6.414131 0.000000 9 N 9.165459 11.236699 7.634363 0.000000 10 C 1.321554 1.358127 5.708952 9.921080 0.000000 11 C 2.204493 1.320416 5.658971 11.327887 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304728 4.413363 2.976944 10.026384 4.294693 14 C 4.604098 5.899598 2.479499 10.055602 5.724804 15 C 5.738565 6.934629 3.173099 10.363782 6.782664 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991113 8.019430 2.306489 7.761469 7.307841 18 C 5.207081 7.343686 1.378452 6.864030 6.510039 19 C 8.227797 10.359734 6.488553 1.162767 9.069255 20 C 5.596144 7.837627 2.462670 5.394483 6.811151 21 C 6.499773 8.758631 3.732142 4.832546 7.670000 22 C 7.229046 9.479594 4.877441 3.510003 8.287629 23 C 7.167885 9.369255 5.090806 2.592461 8.130415 24 C 6.354244 8.509258 4.251785 3.512689 7.318694 25 C 5.518063 7.705800 2.870711 4.835513 6.619382 26 C 4.054981 4.392933 4.434674 11.366152 4.686267 27 C 4.436875 4.494137 5.194003 11.538953 4.815100 28 C 5.530638 5.086083 6.543594 12.854689 5.677270 29 C 6.223355 5.561145 7.216237 13.942408 6.358491 30 C 5.958085 5.475218 6.695392 13.809966 6.260961 31 C 4.942627 4.912745 5.369342 12.587755 5.475555 32 H 2.100226 2.150186 6.322122 9.609731 1.081661 33 H 3.233278 2.147509 6.161334 12.277506 3.145338 34 H 3.209971 4.980011 1.939926 8.177891 4.338840 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857954 8.908128 3.349940 7.715724 8.158534 37 H 6.858449 9.077650 4.072215 5.636126 8.055310 38 H 8.055212 10.287859 5.836286 3.489895 9.081697 39 H 6.624995 8.659591 4.892237 3.495314 7.467110 40 H 5.117315 7.194103 2.523076 5.650476 6.195231 41 H 4.219169 4.538852 4.937981 10.732930 4.603419 42 H 7.173536 6.291076 8.289605 14.944957 7.188422 43 H 6.753637 6.154174 7.454869 14.720714 7.032647 44 H 3.256412 3.964566 4.097182 10.995525 4.117109 45 H 2.506691 4.183898 2.765154 9.239664 3.738895 46 H 5.634495 6.952884 2.992054 9.638427 6.658671 47 H 6.632909 7.925448 3.468262 10.536381 7.740584 48 H 6.093631 6.953547 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208059 4.788189 4.820246 3.915466 4.674637 18 C 6.664435 4.388021 4.275554 3.671817 4.348053 19 C 10.364850 8.981353 8.941569 8.924031 9.262673 20 C 7.375872 5.370805 5.290337 4.935095 5.478710 21 C 8.362472 6.411689 6.534263 6.147633 6.770244 22 C 9.241441 7.494048 7.602560 7.346153 7.885109 23 C 9.245748 7.690042 7.640430 7.546369 7.933468 24 C 8.361129 6.846784 6.609624 6.600960 6.870147 25 C 7.384987 5.646641 5.353182 5.238645 5.560282 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397957 4.398237 3.851348 4.424174 4.640330 31 C 3.703084 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221576 6.626674 7.632716 33 H 1.081136 2.864008 3.581322 4.878674 5.915729 34 H 4.348761 2.649792 1.923948 2.490864 3.089812 35 H 4.926143 2.741778 2.169481 1.093748 2.155305 36 H 8.127586 5.746482 5.879531 4.951717 5.673785 37 H 8.603172 6.560209 6.823124 6.313144 7.049165 38 H 10.077584 8.354356 8.563927 8.277703 8.864931 39 H 8.611831 7.306299 6.952695 7.077456 7.211570 40 H 6.836950 5.159955 4.636927 4.613519 4.786609 41 H 3.993241 3.821020 2.723372 3.863664 3.820092 42 H 5.551336 6.133884 5.437069 6.177025 6.063773 43 H 5.053268 5.079349 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173356 46 H 6.063205 4.221516 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720302 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914649 11.883449 8.762108 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741476 7.896115 7.011019 8.851158 7.099601 33 H 5.736690 7.635851 7.223044 11.285545 8.081091 34 H 2.449661 4.201276 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673231 3.408406 39 H 6.186185 5.882601 4.633901 2.675540 3.408173 40 H 3.780175 4.032269 2.685528 4.595044 2.151185 41 H 4.892384 7.140803 6.284266 9.784106 6.917899 42 H 7.643607 10.058284 9.635941 13.949756 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392246 5.150902 5.019925 9.901023 6.141740 45 H 2.548463 3.918953 3.537077 8.146965 4.487900 46 H 2.767501 4.802511 4.192122 8.574529 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047081 7.939985 6.727493 27 C 8.712159 9.622842 9.383103 8.163005 7.075874 28 C 10.095535 11.006749 10.743111 9.501252 8.437990 29 C 10.854741 11.865672 11.728575 10.541308 9.396685 30 C 10.334806 11.445418 11.470923 10.378063 9.144921 31 C 8.979956 10.114076 10.200402 9.159574 7.895180 32 H 7.863294 8.312589 8.054148 7.301063 6.793799 33 H 9.097817 10.059926 10.117566 9.212713 8.157616 34 H 5.122243 6.015264 5.862928 4.746634 3.557310 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690712 7.419059 6.433210 42 H 11.932233 12.932258 12.766458 11.558662 10.435716 43 H 11.063362 12.226206 12.334884 11.287918 10.022106 44 H 7.104924 8.264798 8.581041 7.804136 6.566949 45 H 5.426157 6.531049 6.836348 6.118656 4.925812 46 H 6.444849 7.430748 7.308464 6.149038 4.919365 47 H 6.777238 7.931294 8.083850 7.115993 5.805097 48 H 7.833632 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657084 6.495050 7.264918 7.268804 33 H 3.143999 3.636070 4.050608 4.069364 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343107 9.152544 10.522689 11.167984 10.523674 38 H 10.065124 10.645788 12.031857 12.861335 12.395029 39 H 8.165857 8.204617 9.489123 10.621763 10.600061 40 H 5.909446 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442464 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969701 4.928088 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853701 8.695377 8.562217 5.242912 5.204745 37 H 9.145809 8.313565 9.276315 5.649052 6.816202 38 H 11.047821 9.062194 10.901351 7.037913 8.943674 39 H 9.458319 7.363584 9.485134 5.033722 8.086497 40 H 7.138348 6.440911 7.567575 2.774446 5.629781 41 H 3.369232 5.303936 4.179175 3.168277 4.521699 42 H 3.390745 8.052884 4.836587 6.932971 6.062350 43 H 2.135914 8.060531 4.146367 6.558652 4.573266 44 H 2.800121 5.152982 2.699873 3.637906 2.572081 45 H 4.103608 4.586087 3.797628 2.551768 3.016620 46 H 4.248951 7.402226 6.237024 2.666754 3.062500 47 H 4.430938 8.585878 6.843245 3.901288 2.516596 48 H 3.068135 7.892712 5.739314 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816856 10.106217 7.358999 5.454652 42 H 11.094027 12.251230 13.933188 11.597896 9.507644 43 H 9.722776 11.168855 13.144514 11.562292 9.247843 44 H 6.042587 7.113403 9.072101 8.320246 6.123784 45 H 4.824918 5.522144 7.348647 6.693039 4.614302 46 H 5.813765 6.882155 8.457145 6.374393 4.037644 47 H 5.373990 6.966363 8.862335 7.533046 5.145564 48 H 6.703998 8.113987 9.926097 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920126 4.819583 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717491045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000024 0.000013 -0.000019 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2454 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 -0.000000800 -0.000000619 2 9 0.000000023 0.000000006 -0.000000033 3 9 0.000000763 0.000001228 0.000000494 4 8 0.000000171 0.000000277 0.000000175 5 7 -0.000000487 0.000000071 0.000000606 6 7 -0.000000527 0.000000272 0.000000651 7 7 -0.000000494 0.000000478 0.000001155 8 7 0.000000098 -0.000000291 -0.000000398 9 7 -0.000000369 -0.000000371 -0.000000124 10 6 -0.000000613 0.000000565 0.000000863 11 6 -0.000000380 0.000000446 0.000000786 12 6 -0.000000263 0.000000011 0.000000234 13 6 0.000000114 0.000000049 0.000000035 14 6 0.000000209 -0.000000110 -0.000000296 15 6 0.000000585 0.000000026 -0.000000505 16 6 0.000000028 -0.000000386 -0.000000393 17 6 -0.000000320 -0.000000854 -0.000000586 18 6 -0.000000186 -0.000000536 -0.000000475 19 6 -0.000000241 -0.000000472 -0.000000095 20 6 -0.000000178 -0.000000551 -0.000000301 21 6 -0.000000428 -0.000000793 -0.000000346 22 6 -0.000000478 -0.000000756 -0.000000347 23 6 -0.000000240 -0.000000478 -0.000000202 24 6 0.000000008 -0.000000217 -0.000000146 25 6 0.000000027 -0.000000238 -0.000000307 26 6 0.000000234 0.000000404 0.000000122 27 6 0.000000458 0.000000692 0.000000257 28 6 0.000000640 0.000000904 0.000000325 29 6 0.000000542 0.000000850 0.000000317 30 6 0.000000381 0.000000519 0.000000167 31 6 0.000000260 0.000000283 0.000000066 32 1 -0.000000755 0.000000531 0.000001122 33 1 -0.000000439 0.000000420 0.000000669 34 1 0.000000125 0.000000154 -0.000000032 35 1 0.000000148 -0.000000256 -0.000000367 36 1 -0.000000318 -0.000001089 -0.000000760 37 1 -0.000000534 -0.000001027 -0.000000514 38 1 -0.000000617 -0.000000962 -0.000000368 39 1 0.000000122 0.000000018 -0.000000086 40 1 0.000000175 -0.000000035 -0.000000214 41 1 0.000000491 0.000000763 0.000000307 42 1 0.000000683 0.000001021 0.000000371 43 1 0.000000337 0.000000449 0.000000128 44 1 -0.000000369 -0.000000113 0.000000176 45 1 -0.000000400 -0.000000228 0.000000157 46 1 0.000000680 0.000000133 -0.000000448 47 1 0.000000678 -0.000000174 -0.000000752 48 1 0.000000718 0.000000170 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000023 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 97 DE= -2.36D-11 DEPred=-6.64D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00237 0.00300 0.00359 0.00675 Eigenvalues --- 0.00819 0.00965 0.01409 0.01567 0.01634 Eigenvalues --- 0.01795 0.01877 0.02028 0.02063 0.02068 Eigenvalues --- 0.02129 0.02141 0.02168 0.02175 0.02186 Eigenvalues --- 0.02196 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02256 0.02268 0.02285 0.02388 Eigenvalues --- 0.02443 0.02480 0.02957 0.03151 0.04477 Eigenvalues --- 0.04716 0.04876 0.05177 0.05397 0.05555 Eigenvalues --- 0.05607 0.05988 0.06511 0.06758 0.07338 Eigenvalues --- 0.07415 0.08312 0.08874 0.09688 0.12575 Eigenvalues --- 0.14935 0.15354 0.15859 0.15926 0.15980 Eigenvalues --- 0.15994 0.16003 0.16006 0.16010 0.16014 Eigenvalues --- 0.16039 0.16115 0.16145 0.16892 0.18808 Eigenvalues --- 0.19105 0.19777 0.21205 0.21823 0.22069 Eigenvalues --- 0.22321 0.22785 0.23038 0.23499 0.23730 Eigenvalues --- 0.24019 0.24454 0.24810 0.24881 0.24933 Eigenvalues --- 0.25076 0.25136 0.25336 0.25864 0.26700 Eigenvalues --- 0.27982 0.29234 0.30142 0.30557 0.31450 Eigenvalues --- 0.32940 0.33336 0.33939 0.34458 0.34531 Eigenvalues --- 0.34621 0.34712 0.34816 0.35127 0.35340 Eigenvalues --- 0.35416 0.35474 0.35487 0.35497 0.35523 Eigenvalues --- 0.35694 0.35999 0.36071 0.36278 0.36581 Eigenvalues --- 0.38651 0.39865 0.41234 0.42136 0.42417 Eigenvalues --- 0.43272 0.44386 0.45408 0.46077 0.46588 Eigenvalues --- 0.46802 0.46935 0.47284 0.47735 0.47871 Eigenvalues --- 0.48093 0.48312 0.49645 0.50625 0.51609 Eigenvalues --- 0.52715 0.53514 0.54444 0.56025 0.59196 Eigenvalues --- 0.63268 0.67211 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-5.13420477D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88606 0.11394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 -0.00000 0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 -0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 0.00000 1.90184 A17 1.85508 0.00000 -0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 0.00000 1.92683 A19 1.91226 0.00000 -0.00000 0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 -0.00000 0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 -0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 -0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 0.00000 1.93058 A36 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 -0.00000 -0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 -0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 -0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 -0.00000 0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 0.00000 -0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A50 2.07381 0.00000 -0.00000 0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 0.00000 2.09766 A53 2.07614 0.00000 -0.00000 0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.312070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976556 6.690075 2 9 0 -2.017276 10.804808 2.789890 3 9 0 2.371009 9.380270 -0.060161 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114043 11.201011 5.099612 6 7 0 2.097952 10.929540 5.983439 7 7 0 2.721440 12.601895 4.591105 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759695 4.203461 11.983767 10 6 0 3.035329 11.794267 5.636915 11 6 0 1.504556 12.195386 4.278944 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355692 7.109375 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280767 8.049666 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978834 4.687720 11.271182 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106638 6.377027 10.065282 22 6 0 0.822411 5.801228 10.916234 23 6 0 2.016673 5.281578 10.396191 24 6 0 2.265175 5.349613 9.018682 25 6 0 1.326811 5.924782 8.175839 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302217 1.959862 28 6 0 1.284509 9.731897 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782489 31 6 0 -0.913194 10.435053 2.095242 32 1 0 3.978305 11.847457 6.164132 33 1 0 0.877830 12.587125 3.489887 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965311 4.135452 36 1 0 -2.731226 7.072858 8.956076 37 1 0 -1.014812 6.796852 10.485657 38 1 0 0.635268 5.758237 11.983824 39 1 0 3.189859 4.949298 8.616834 40 1 0 1.514951 5.971750 7.109121 41 1 0 1.957078 8.698088 2.405424 42 1 0 0.430826 10.827305 -0.992944 43 1 0 -1.601442 11.471653 0.359182 44 1 0 -0.937898 11.093218 4.816801 45 1 0 -0.267781 10.114800 6.135102 46 1 0 -0.468143 6.498720 3.631730 47 1 0 -2.243987 6.499172 3.635059 48 1 0 -1.360444 7.415300 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435527 3.911132 5.614118 2.839498 0.000000 6 N 5.901500 5.210510 6.244990 3.094268 1.350156 7 N 7.622775 5.378598 5.668858 4.478057 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368170 9 N 9.351332 12.707421 13.182716 9.039073 10.166453 10 C 7.187357 5.883315 6.222972 4.058812 2.081342 11 C 6.600511 4.068697 5.244374 3.787529 1.347138 12 C 4.086392 3.019576 5.827838 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717670 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333322 9.534109 4.991321 5.910104 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589314 12.279610 8.003519 9.164534 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728523 10.848171 6.091727 7.029848 22 C 6.076025 9.956762 11.648560 6.980423 7.942028 23 C 6.766864 10.229108 11.236554 6.788435 7.994259 24 C 6.296975 9.321823 9.933921 5.631892 7.136040 25 C 4.981518 8.000376 8.992355 4.493156 6.111222 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920046 2.344263 3.608636 4.795567 4.737571 31 C 5.599677 1.355821 4.067471 3.684480 3.704405 32 H 7.964633 6.958421 6.885654 4.787619 3.123314 33 H 6.800497 3.471065 5.011621 4.268145 2.137364 34 H 4.126054 4.785561 5.738251 0.976084 3.200979 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613647 6.055389 6.833744 37 H 4.426247 8.734614 11.373308 6.590910 7.275859 38 H 6.774121 10.818147 12.696043 8.001201 8.788936 39 H 7.122381 9.764965 9.777232 5.820650 7.467515 40 H 4.923666 7.381792 7.984326 3.644901 5.616407 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505945 2.593898 5.987967 6.142123 43 H 7.358561 2.554592 4.508891 5.765124 5.469806 44 H 4.161946 2.314434 6.137411 3.360147 2.074142 45 H 3.484485 3.837616 6.773776 2.732959 2.039984 46 H 4.214182 4.653053 5.476693 2.616752 5.173927 47 H 3.468725 4.393656 6.576745 3.938782 5.960585 48 H 4.611240 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165450 11.236686 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921067 0.000000 11 C 2.204493 1.320416 5.658968 11.327878 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468596 13 C 3.304729 4.413362 2.976943 10.026383 4.294693 14 C 4.604097 5.899597 2.479499 10.055602 5.724803 15 C 5.738565 6.934628 3.173100 10.363785 6.782664 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991112 8.019431 2.306489 7.761470 7.307841 18 C 5.207078 7.343684 1.378452 6.864030 6.510035 19 C 8.227788 10.359722 6.488553 1.162767 9.069243 20 C 5.596139 7.837621 2.462670 5.394484 6.811145 21 C 6.499772 8.758631 3.732143 4.832547 7.669999 22 C 7.229043 9.479591 4.877442 3.510003 8.287626 23 C 7.167877 9.369245 5.090806 2.592461 8.130405 24 C 6.354231 8.509242 4.251785 3.512689 7.318678 25 C 5.518051 7.705786 2.870711 4.835513 6.619367 26 C 4.054984 4.392935 4.434673 11.366151 4.686270 27 C 4.436879 4.494137 5.194003 11.538952 4.815103 28 C 5.530642 5.086084 6.543593 12.854687 5.677274 29 C 6.223359 5.561148 7.216237 13.942407 6.358496 30 C 5.958089 5.475222 6.695391 13.809964 6.260965 31 C 4.942630 4.912748 5.369342 12.587754 5.475559 32 H 2.100226 2.150186 6.322117 9.609715 1.081661 33 H 3.233278 2.147509 6.161332 12.277498 3.145338 34 H 3.209969 4.980007 1.939926 8.177890 4.338836 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857954 8.908130 3.349940 7.715724 8.158534 37 H 6.858453 9.077656 4.072216 5.636126 8.055315 38 H 8.055213 10.287860 5.836287 3.489895 9.081696 39 H 6.624978 8.659570 4.892237 3.495314 7.467088 40 H 5.117298 7.194084 2.523075 5.650477 6.195211 41 H 4.219172 4.538850 4.937980 10.732928 4.603421 42 H 7.173540 6.291080 8.289605 14.944956 7.188427 43 H 6.753641 6.154179 7.454869 14.720712 7.032652 44 H 3.256412 3.964567 4.097182 10.995523 4.117109 45 H 2.506690 4.183898 2.765153 9.239662 3.738894 46 H 5.634496 6.952882 2.992055 9.638431 6.658671 47 H 6.632909 7.925447 3.468263 10.536385 7.740584 48 H 6.093632 6.953548 4.180966 11.328253 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208061 4.788192 4.820247 3.915466 4.674636 18 C 6.664434 4.388021 4.275555 3.671817 4.348053 19 C 10.364842 8.981351 8.941568 8.924031 9.262675 20 C 7.375869 5.370804 5.290337 4.935095 5.478712 21 C 8.362474 6.411692 6.534265 6.147634 6.770245 22 C 9.241440 7.494050 7.602561 7.346154 7.885110 23 C 9.245741 7.690040 7.640429 7.546369 7.933470 24 C 8.361116 6.846779 6.609620 6.600959 6.870150 25 C 7.384976 5.646636 5.353179 5.238645 5.560285 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397959 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169481 1.093748 2.155305 36 H 8.127590 5.746486 5.879532 4.951717 5.673783 37 H 8.603179 6.560216 6.823128 6.313145 7.049165 38 H 10.077586 8.354360 8.563929 8.277704 8.864931 39 H 8.611814 7.306291 6.952690 7.077456 7.211574 40 H 6.836934 5.159946 4.636921 4.613519 4.786613 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063772 43 H 5.053271 5.079349 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091504 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381997 28 C 6.129810 8.534527 7.914649 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856556 6.616184 11.505546 7.773930 32 H 6.741474 7.896113 7.011014 8.851143 7.099593 33 H 5.736691 7.635856 7.223045 11.285538 8.081089 34 H 2.449661 4.201276 3.186524 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595044 2.151186 41 H 4.892384 7.140803 6.284265 9.784104 6.917899 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777421 8.669675 13.640836 9.878353 44 H 3.392248 5.150907 5.019928 9.901022 6.141741 45 H 2.548464 3.918956 3.537078 8.146963 4.487901 46 H 2.767501 4.802510 4.192122 8.574532 5.087121 47 H 2.691465 4.483704 4.393809 9.427067 5.577744 48 H 3.436175 5.707916 5.404758 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087571 9.047080 7.939982 6.727490 27 C 8.712160 9.622843 9.383102 8.163002 7.075870 28 C 10.095537 11.006750 10.743110 9.501249 8.437987 29 C 10.854742 11.865673 11.728574 10.541305 9.396683 30 C 10.334807 11.445420 11.470922 10.378060 9.144919 31 C 8.979958 10.114077 10.200401 9.159571 7.895177 32 H 7.863291 8.312583 8.054135 7.301044 6.793782 33 H 9.097819 10.059926 10.117560 9.212702 8.157607 34 H 5.122245 6.015264 5.862927 4.746631 3.557306 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933083 4.252952 5.274956 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265572 9.061631 8.690711 7.419056 6.433207 42 H 11.932234 12.932259 12.766457 11.558659 10.435713 43 H 11.063364 12.226207 12.334883 11.287915 10.022104 44 H 7.104928 8.264801 8.581040 7.804132 6.566946 45 H 5.426161 6.531052 6.836347 6.118651 4.925807 46 H 6.444850 7.430749 7.308467 6.149042 4.919369 47 H 6.777237 7.931294 8.083853 7.115997 5.805102 48 H 7.833633 8.935940 8.936119 7.822014 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661088 5.657088 6.495056 7.264924 7.268809 33 H 3.143997 3.636065 4.050603 4.069362 3.624407 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343111 9.152548 10.522693 11.167988 10.523678 38 H 10.065126 10.645790 12.031859 12.861337 12.395031 39 H 8.165852 8.204612 9.489118 10.621758 10.600056 40 H 5.909440 6.141762 7.481193 8.488838 8.328925 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928084 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853702 8.695376 8.562222 5.242913 5.204745 37 H 9.145813 8.313568 9.276323 5.649055 6.816203 38 H 11.047823 9.062192 10.901354 7.037914 8.943674 39 H 9.458315 7.363559 9.485118 5.033717 8.086496 40 H 7.138343 6.440889 7.567561 2.774439 5.629779 41 H 3.369232 5.303939 4.179168 3.168277 4.521699 42 H 3.390745 8.052891 4.836585 6.932971 6.062351 43 H 2.135914 8.060536 4.146370 6.558652 4.573267 44 H 2.800120 5.152982 2.699875 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402226 6.237022 2.666755 3.062500 47 H 4.430937 8.585877 6.843245 3.901289 2.516596 48 H 3.068134 7.892713 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315572 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816859 10.106219 7.358994 5.454646 42 H 11.094028 12.251233 13.933190 11.597891 9.507640 43 H 9.722777 11.168859 13.144516 11.562288 9.247839 44 H 6.042593 7.113411 9.072106 8.320240 6.123777 45 H 4.824921 5.522152 7.348652 6.693032 4.614294 46 H 5.813764 6.882155 8.457146 6.374398 4.037649 47 H 5.373987 6.966361 8.862335 7.533052 5.145571 48 H 6.703996 8.113986 9.926098 8.087173 5.701097 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402619 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136201 4.548394 4.419694 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717940025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000000762 -0.000000672 2 9 0.000000053 -0.000000011 -0.000000053 3 9 0.000000795 0.000001221 0.000000471 4 8 0.000000174 0.000000290 0.000000115 5 7 -0.000000357 0.000000293 0.000000520 6 7 -0.000000506 0.000000180 0.000000680 7 7 -0.000000656 0.000000622 0.000000978 8 7 0.000000001 -0.000000331 -0.000000245 9 7 -0.000000317 -0.000000417 -0.000000076 10 6 -0.000000629 0.000000388 0.000001033 11 6 -0.000000512 0.000000357 0.000000729 12 6 -0.000000299 -0.000000035 0.000000228 13 6 0.000000098 0.000000182 0.000000042 14 6 0.000000221 -0.000000134 -0.000000314 15 6 0.000000599 -0.000000002 -0.000000514 16 6 0.000000063 -0.000000374 -0.000000401 17 6 -0.000000141 -0.000000856 -0.000000637 18 6 -0.000000078 -0.000000591 -0.000000431 19 6 -0.000000227 -0.000000470 -0.000000081 20 6 -0.000000175 -0.000000532 -0.000000382 21 6 -0.000000392 -0.000000774 -0.000000488 22 6 -0.000000493 -0.000000726 -0.000000308 23 6 -0.000000305 -0.000000439 -0.000000261 24 6 -0.000000062 -0.000000190 -0.000000281 25 6 -0.000000039 -0.000000244 -0.000000203 26 6 0.000000280 0.000000365 0.000000132 27 6 0.000000448 0.000000697 0.000000269 28 6 0.000000584 0.000000921 0.000000368 29 6 0.000000571 0.000000839 0.000000298 30 6 0.000000375 0.000000523 0.000000165 31 6 0.000000222 0.000000297 0.000000103 32 1 -0.000000682 0.000000547 0.000001151 33 1 -0.000000363 0.000000393 0.000000757 34 1 0.000000120 0.000000122 0.000000016 35 1 0.000000144 -0.000000253 -0.000000365 36 1 -0.000000337 -0.000001097 -0.000000731 37 1 -0.000000541 -0.000001013 -0.000000487 38 1 -0.000000601 -0.000000958 -0.000000358 39 1 0.000000112 0.000000002 -0.000000061 40 1 0.000000174 -0.000000057 -0.000000173 41 1 0.000000485 0.000000768 0.000000299 42 1 0.000000683 0.000001020 0.000000374 43 1 0.000000335 0.000000445 0.000000131 44 1 -0.000000336 -0.000000140 0.000000191 45 1 -0.000000396 -0.000000200 0.000000133 46 1 0.000000668 0.000000143 -0.000000452 47 1 0.000000671 -0.000000178 -0.000000752 48 1 0.000000718 0.000000170 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000483 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 0.000000024 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 98 DE= 9.55D-12 DEPred=-1.31D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00251 0.00303 0.00360 0.00661 Eigenvalues --- 0.00808 0.00966 0.01414 0.01551 0.01629 Eigenvalues --- 0.01796 0.01876 0.02027 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02186 Eigenvalues --- 0.02196 0.02203 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02255 0.02267 0.02286 0.02388 Eigenvalues --- 0.02441 0.02481 0.02956 0.03149 0.04456 Eigenvalues --- 0.04704 0.04864 0.05182 0.05392 0.05560 Eigenvalues --- 0.05602 0.05986 0.06510 0.06758 0.07284 Eigenvalues --- 0.07393 0.08311 0.08883 0.09676 0.12562 Eigenvalues --- 0.15006 0.15352 0.15830 0.15927 0.15980 Eigenvalues --- 0.15989 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16022 0.16114 0.16143 0.16888 0.18807 Eigenvalues --- 0.19142 0.19584 0.21206 0.21937 0.22062 Eigenvalues --- 0.22257 0.22876 0.23065 0.23515 0.23720 Eigenvalues --- 0.24020 0.24218 0.24768 0.24886 0.24922 Eigenvalues --- 0.25073 0.25127 0.25315 0.25853 0.26625 Eigenvalues --- 0.27925 0.29260 0.30077 0.30525 0.31398 Eigenvalues --- 0.32875 0.33353 0.34035 0.34461 0.34532 Eigenvalues --- 0.34620 0.34708 0.34817 0.35109 0.35338 Eigenvalues --- 0.35416 0.35472 0.35485 0.35495 0.35521 Eigenvalues --- 0.35693 0.35996 0.36056 0.36298 0.36564 Eigenvalues --- 0.38606 0.39890 0.41241 0.42200 0.42396 Eigenvalues --- 0.43227 0.44352 0.45406 0.45728 0.46557 Eigenvalues --- 0.46742 0.46929 0.47355 0.47770 0.47826 Eigenvalues --- 0.48084 0.48320 0.49608 0.50647 0.51238 Eigenvalues --- 0.52715 0.53552 0.54448 0.56063 0.59202 Eigenvalues --- 0.63204 0.67089 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.80902487D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27783745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000024 0.000004 NO Predicted change in Energy=-5.892081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976565 6.690077 2 9 0 -2.017278 10.804801 2.789887 3 9 0 2.371018 9.380281 -0.060157 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114034 11.201018 5.099611 6 7 0 2.097947 10.929551 5.983434 7 7 0 2.721417 12.601918 4.591107 8 7 0 -0.484286 7.381155 6.490649 9 7 0 3.759685 4.203438 11.983764 10 6 0 3.035316 11.794287 5.636911 11 6 0 1.504536 12.195402 4.278947 12 6 0 -0.112847 10.439032 5.104450 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372332 15 6 0 -1.355678 7.109368 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280777 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978826 4.687702 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106620 6.377061 10.065286 22 6 0 0.822426 5.801257 10.916238 23 6 0 2.016669 5.281566 10.396190 24 6 0 2.265153 5.349564 9.018675 25 6 0 1.326792 5.924739 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731903 0.645655 29 6 0 0.311473 10.509840 0.036799 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847482 6.164125 33 1 0 0.877804 12.587139 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072873 8.956081 37 1 0 -1.014777 6.796920 10.485664 38 1 0 0.635298 5.758295 11.983832 39 1 0 3.189822 4.949216 8.616824 40 1 0 1.514919 5.971679 7.109112 41 1 0 1.957086 8.698097 2.405428 42 1 0 0.430830 10.827307 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937906 11.093213 4.816802 45 1 0 -0.267782 10.114798 6.135104 46 1 0 -0.468127 6.498717 3.631734 47 1 0 -2.243972 6.499162 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435514 3.911128 5.614116 2.839500 0.000000 6 N 5.901492 5.210507 6.244981 3.094266 1.350156 7 N 7.622761 5.378592 5.668860 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368177 9 N 9.351331 12.707426 13.182721 9.039078 10.166473 10 C 7.187348 5.883310 6.222966 4.058814 2.081342 11 C 6.600496 4.068690 5.244380 3.787536 1.347137 12 C 4.086378 3.019577 5.827838 2.423105 1.444259 13 C 4.035698 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812074 5.601633 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333316 9.534108 4.991319 5.910095 18 C 2.544037 6.352748 8.790160 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003523 9.164552 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728512 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648553 6.980415 7.942015 23 C 6.766862 10.229110 11.236557 6.788438 7.994274 24 C 6.296973 9.321836 9.933935 5.631909 7.136081 25 C 4.981516 8.000389 8.992369 4.493175 6.111263 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920041 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964626 6.958415 6.885644 4.787621 3.123314 33 H 6.800478 3.471058 5.011636 4.268155 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840241 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242855 10.613646 6.055387 6.833733 37 H 4.426248 8.734592 11.373288 6.590888 7.275814 38 H 6.774122 10.818133 12.696029 8.001187 8.788909 39 H 7.122379 9.764986 9.777257 5.820678 7.467577 40 H 4.923662 7.381814 7.984352 3.644938 5.616475 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142121 43 H 7.358555 2.554592 4.508891 5.765124 5.469803 44 H 4.161926 2.314435 6.137414 3.360147 2.074141 45 H 3.484472 3.837618 6.773775 2.732957 2.039984 46 H 4.214190 4.653056 5.476697 2.616751 5.173928 47 H 3.468740 4.393657 6.576745 3.938781 5.960585 48 H 4.611249 3.474215 4.883680 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414138 0.000000 9 N 9.165476 11.236719 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921101 0.000000 11 C 2.204493 1.320416 5.658976 11.327903 2.085245 12 C 2.429163 3.602034 3.377888 10.060025 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173095 10.363776 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991107 8.019423 2.306489 7.761468 7.307836 18 C 5.207083 7.343687 1.378451 6.864030 6.510040 19 C 8.227813 10.359752 6.488553 1.162767 9.069274 20 C 5.596150 7.837633 2.462670 5.394483 6.811158 21 C 6.499754 8.758611 3.732140 4.832547 7.669980 22 C 7.229033 9.479581 4.877439 3.510004 8.287617 23 C 7.167898 9.369270 5.090806 2.592462 8.130432 24 C 6.354282 8.509299 4.251787 3.512689 7.318738 25 C 5.518101 7.705839 2.870714 4.835513 6.619424 26 C 4.054979 4.392934 4.434674 11.366155 4.686265 27 C 4.436872 4.494139 5.194004 11.538956 4.815098 28 C 5.530634 5.086085 6.543594 12.854692 5.677268 29 C 6.223351 5.561145 7.216237 13.942412 6.358488 30 C 5.958083 5.475216 6.695392 13.809969 6.260958 31 C 4.942625 4.912744 5.369343 12.587758 5.475553 32 H 2.100226 2.150186 6.322130 9.609756 1.081661 33 H 3.233278 2.147509 6.161338 12.277521 3.145338 34 H 3.209974 4.980017 1.939928 8.177894 4.338844 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857947 8.908118 3.349940 7.715721 8.158527 37 H 6.858408 9.077607 4.072210 5.636128 8.055267 38 H 8.055186 10.287831 5.836283 3.489896 9.081668 39 H 6.625054 8.659656 4.892241 3.495314 7.467178 40 H 5.117379 7.194168 2.523081 5.650477 6.195300 41 H 4.219165 4.538856 4.937982 10.732933 4.603418 42 H 7.173532 6.291076 8.289605 14.944961 7.188419 43 H 6.753635 6.154172 7.454869 14.720717 7.032644 44 H 3.256412 3.964565 4.097183 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738895 46 H 5.634494 6.952888 2.992048 9.638418 6.658672 47 H 6.632909 7.925449 3.468258 10.536373 7.740585 48 H 6.093628 6.953548 4.180961 11.328243 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481460 17 C 7.208051 4.788181 4.820243 3.915466 4.674640 18 C 6.664434 4.388018 4.275553 3.671816 4.348052 19 C 10.364864 8.981359 8.941572 8.924030 9.262667 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411672 6.534253 6.147630 6.770245 22 C 9.241428 7.494036 7.602552 7.346150 7.885108 23 C 9.245759 7.690046 7.640432 7.546368 7.933462 24 C 8.361163 6.846804 6.609635 6.600961 6.870136 25 C 7.385020 5.646663 5.353195 5.238648 5.560272 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722370 3.583840 2.533580 3.623593 3.667085 28 C 4.395230 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085877 4.353233 5.125936 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703083 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127576 5.746474 5.879528 4.951718 5.673789 37 H 8.603131 6.560177 6.823105 6.313137 7.049169 38 H 10.077558 8.354336 8.563915 8.277699 8.864932 39 H 8.611885 7.306331 6.952715 7.077460 7.211557 40 H 6.837007 5.159994 4.636952 4.613524 4.786593 41 H 3.993246 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133885 5.437070 6.177025 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352889 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856552 6.616182 11.505550 7.773930 32 H 6.741478 7.896110 7.011022 8.851181 7.099609 33 H 5.736689 7.635842 7.223043 11.285558 8.081094 34 H 2.449662 4.201275 3.186524 7.115455 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392243 5.150892 5.019921 9.901028 6.141739 45 H 2.548462 3.918945 3.537074 8.146970 4.487901 46 H 2.767501 4.802514 4.192119 8.574520 5.087115 47 H 2.691466 4.483712 4.393809 9.427057 5.577740 48 H 3.436175 5.707920 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087563 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095527 11.006742 10.743113 9.501264 8.438001 29 C 10.854732 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470925 10.378073 9.144931 31 C 8.979946 10.114069 10.200404 9.159584 7.895190 32 H 7.863275 8.312576 8.054167 7.301113 6.793844 33 H 9.097798 10.059913 10.117576 9.212744 8.157646 34 H 5.122234 6.015257 5.862930 4.746646 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265562 9.061624 8.690714 7.419071 6.433223 42 H 11.932224 12.932251 12.766459 11.558673 10.435726 43 H 11.063353 12.226199 12.334885 11.287928 10.022116 44 H 7.104907 8.264786 8.581044 7.804154 6.566968 45 H 5.426139 6.531037 6.836352 6.118676 4.925834 46 H 6.444849 7.430745 7.308456 6.149025 4.919351 47 H 6.777244 7.931297 8.083843 7.115978 5.805082 48 H 7.833632 8.935937 8.936111 7.822002 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264914 7.268800 33 H 3.144003 3.636077 4.050615 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343089 9.152527 10.522672 11.167967 10.523656 38 H 10.065111 10.645776 12.031845 12.861323 12.395017 39 H 8.165876 8.204637 9.489142 10.621782 10.600078 40 H 5.909468 6.141791 7.481219 8.488862 8.328948 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225146 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192811 3.930581 4.238959 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969705 4.928094 0.000000 35 H 2.830112 7.123372 4.804314 3.491885 0.000000 36 H 7.853698 8.695371 8.562206 5.242911 5.204746 37 H 9.145791 8.313521 9.276275 5.649035 6.816195 38 H 11.047809 9.062164 10.901326 7.037902 8.943670 39 H 9.458337 7.363660 9.485183 5.033741 8.086503 40 H 7.138368 6.440984 7.567626 2.774477 5.629786 41 H 3.369232 5.303934 4.179183 3.168276 4.521699 42 H 3.390745 8.052880 4.836593 6.932970 6.062349 43 H 2.135914 8.060527 4.146368 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016623 46 H 4.248954 7.402226 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516595 48 H 3.068137 7.892710 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816839 10.106205 7.359021 5.454677 42 H 11.094026 12.251213 13.933176 11.597914 9.507663 43 H 9.722773 11.168837 13.144502 11.562309 9.247861 44 H 6.042576 7.113370 9.072080 8.320276 6.123817 45 H 4.824908 5.522109 7.348626 6.693071 4.614342 46 H 5.813768 6.882158 8.457145 6.374375 4.037622 47 H 5.373998 6.966376 8.862343 7.533024 5.145538 48 H 6.704002 8.113988 9.926097 8.087158 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496106 6.397848 6.060037 4.768068 4.402617 47 H 4.898590 6.877920 5.989141 4.920125 4.819583 48 H 3.556893 5.136202 4.548397 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715795605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000000793 -0.000000592 2 9 0.000000044 -0.000000001 -0.000000041 3 9 0.000000776 0.000001222 0.000000483 4 8 0.000000226 0.000000322 0.000000025 5 7 -0.000000375 0.000000053 0.000000717 6 7 -0.000000642 0.000000351 0.000000547 7 7 -0.000000374 0.000000600 0.000001086 8 7 -0.000000008 -0.000000275 -0.000000348 9 7 -0.000000387 -0.000000362 -0.000000134 10 6 -0.000000640 0.000000436 0.000000959 11 6 -0.000000545 0.000000322 0.000000790 12 6 -0.000000216 0.000000062 0.000000222 13 6 0.000000077 0.000000059 0.000000022 14 6 0.000000227 -0.000000147 -0.000000370 15 6 0.000000578 0.000000017 -0.000000497 16 6 0.000000150 -0.000000425 -0.000000319 17 6 -0.000000244 -0.000000855 -0.000000618 18 6 -0.000000125 -0.000000542 -0.000000507 19 6 -0.000000212 -0.000000490 -0.000000076 20 6 -0.000000190 -0.000000530 -0.000000367 21 6 -0.000000385 -0.000000839 -0.000000353 22 6 -0.000000489 -0.000000740 -0.000000353 23 6 -0.000000276 -0.000000454 -0.000000224 24 6 0.000000014 -0.000000226 -0.000000125 25 6 -0.000000017 -0.000000185 -0.000000279 26 6 0.000000255 0.000000371 0.000000137 27 6 0.000000460 0.000000694 0.000000271 28 6 0.000000611 0.000000926 0.000000321 29 6 0.000000578 0.000000825 0.000000314 30 6 0.000000358 0.000000532 0.000000186 31 6 0.000000217 0.000000310 0.000000062 32 1 -0.000000721 0.000000549 0.000001121 33 1 -0.000000433 0.000000436 0.000000672 34 1 0.000000079 0.000000101 0.000000108 35 1 0.000000148 -0.000000224 -0.000000354 36 1 -0.000000359 -0.000001071 -0.000000768 37 1 -0.000000537 -0.000001056 -0.000000495 38 1 -0.000000612 -0.000000974 -0.000000390 39 1 0.000000120 0.000000032 -0.000000080 40 1 0.000000200 -0.000000048 -0.000000195 41 1 0.000000483 0.000000757 0.000000308 42 1 0.000000683 0.000001023 0.000000371 43 1 0.000000343 0.000000448 0.000000122 44 1 -0.000000370 -0.000000127 0.000000190 45 1 -0.000000400 -0.000000221 0.000000119 46 1 0.000000680 0.000000143 -0.000000448 47 1 0.000000670 -0.000000182 -0.000000756 48 1 0.000000711 0.000000178 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000485 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 0.000000032 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 99 DE= -1.82D-11 DEPred=-5.89D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00184 0.00243 0.00300 0.00359 0.00676 Eigenvalues --- 0.00818 0.00966 0.01405 0.01574 0.01635 Eigenvalues --- 0.01795 0.01877 0.02029 0.02062 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02175 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02250 0.02256 0.02268 0.02285 0.02389 Eigenvalues --- 0.02444 0.02480 0.02958 0.03151 0.04456 Eigenvalues --- 0.04716 0.04869 0.05188 0.05398 0.05559 Eigenvalues --- 0.05607 0.06000 0.06512 0.06779 0.07342 Eigenvalues --- 0.07417 0.08313 0.08885 0.09678 0.12588 Eigenvalues --- 0.15006 0.15381 0.15866 0.15928 0.15982 Eigenvalues --- 0.15991 0.16002 0.16006 0.16009 0.16014 Eigenvalues --- 0.16025 0.16118 0.16149 0.16892 0.18845 Eigenvalues --- 0.19134 0.19798 0.21208 0.21928 0.22100 Eigenvalues --- 0.22275 0.22865 0.23047 0.23511 0.23733 Eigenvalues --- 0.24024 0.24435 0.24802 0.24881 0.24932 Eigenvalues --- 0.25093 0.25138 0.25332 0.25864 0.26690 Eigenvalues --- 0.27973 0.29259 0.30155 0.30567 0.31455 Eigenvalues --- 0.32948 0.33338 0.33996 0.34464 0.34533 Eigenvalues --- 0.34619 0.34704 0.34816 0.35132 0.35340 Eigenvalues --- 0.35416 0.35473 0.35485 0.35497 0.35525 Eigenvalues --- 0.35697 0.35998 0.36081 0.36293 0.36597 Eigenvalues --- 0.38597 0.39875 0.41336 0.42260 0.42433 Eigenvalues --- 0.43260 0.44377 0.45406 0.45865 0.46526 Eigenvalues --- 0.46801 0.46937 0.47350 0.47790 0.47847 Eigenvalues --- 0.48086 0.48339 0.49662 0.50811 0.51527 Eigenvalues --- 0.52777 0.53541 0.54466 0.56090 0.59236 Eigenvalues --- 0.63378 0.67304 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.29948896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83969570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 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2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.158689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962515 7.976544 6.690073 2 9 0 -2.017275 10.804818 2.789892 3 9 0 2.370995 9.380253 -0.060170 4 8 0 1.086104 8.435265 4.457238 5 7 0 1.114056 11.201001 5.099612 6 7 0 2.097954 10.929529 5.983450 7 7 0 2.721470 12.601866 4.591109 8 7 0 -0.484291 7.381170 6.490654 9 7 0 3.759707 4.203489 11.983769 10 6 0 3.035342 11.794244 5.636928 11 6 0 1.504586 12.195367 4.278940 12 6 0 -0.112837 10.439036 5.104447 13 6 0 -0.055275 9.197291 4.171208 14 6 0 -1.348781 8.336841 4.372336 15 6 0 -1.355709 7.109384 3.451679 16 6 0 -1.468514 7.891458 5.803971 17 6 0 -2.181141 7.280754 8.049663 18 6 0 -0.860612 7.035202 7.770817 19 6 0 2.978844 4.687742 11.271184 20 6 0 0.126608 6.441842 8.683644 21 6 0 -0.106660 6.376987 10.065277 22 6 0 0.822392 5.801194 10.916229 23 6 0 2.016680 5.281594 10.396192 24 6 0 2.265201 5.349671 9.018689 25 6 0 1.326833 5.924834 8.175845 26 6 0 0.059170 9.650887 2.719798 27 6 0 1.176775 9.302209 1.959857 28 6 0 1.284499 9.731887 0.645646 29 6 0 0.311462 10.509834 0.036795 30 6 0 -0.808052 10.865460 0.782488 31 6 0 -0.913196 10.435056 2.095242 32 1 0 3.978314 11.847430 6.164153 33 1 0 0.877871 12.587105 3.489874 34 1 0 0.930473 8.013149 5.323458 35 1 0 -2.212021 8.965324 4.135459 36 1 0 -2.731235 7.072839 8.956070 37 1 0 -1.014853 6.796772 10.485649 38 1 0 0.635234 5.758169 11.983815 39 1 0 3.189904 4.949394 8.616845 40 1 0 1.514990 5.971833 7.109132 41 1 0 1.957067 8.698076 2.405418 42 1 0 0.430818 10.827299 -0.992949 43 1 0 -1.601443 11.471659 0.359182 44 1 0 -0.937886 11.093228 4.816798 45 1 0 -0.267779 10.114803 6.135100 46 1 0 -0.468162 6.498725 3.631724 47 1 0 -2.244006 6.499185 3.635063 48 1 0 -1.360466 7.415311 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909586 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646213 4.245678 4.790712 0.000000 5 N 5.435543 3.911138 5.614122 2.839493 0.000000 6 N 5.901507 5.210515 6.245010 3.094271 1.350156 7 N 7.622791 5.378612 5.668864 4.478047 2.191980 8 N 2.556527 5.269444 7.420397 2.777056 4.368160 9 N 9.351333 12.707417 13.182711 9.039069 10.166429 10 C 7.187367 5.883325 6.222992 4.058810 2.081342 11 C 6.600532 4.068709 5.244369 3.787517 1.347138 12 C 4.086410 3.019577 5.827839 2.423105 1.444258 13 C 4.035710 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846805 15 C 3.717659 3.812068 5.601630 2.954922 5.055369 16 C 1.739096 4.227704 7.165647 2.938621 4.256627 17 C 1.715562 6.333331 9.534109 4.991323 5.910116 18 C 2.544037 6.352754 8.790160 4.090194 5.328089 19 C 8.191614 11.589311 12.279605 8.003515 9.164512 20 C 3.984008 7.639903 9.493462 4.770417 6.039035 21 C 4.701754 8.728537 10.848182 6.091740 7.029871 22 C 6.076024 9.956773 11.648570 6.980433 7.942042 23 C 6.766864 10.229106 11.236550 6.788431 7.994240 24 C 6.296977 9.321810 9.933904 5.631873 7.135990 25 C 4.981520 8.000363 8.992338 4.493135 6.111173 26 C 5.262802 2.376571 3.625742 2.356062 3.029712 27 C 6.423866 3.626120 2.347927 2.645132 3.669797 28 C 7.592987 4.080524 1.342497 4.030982 4.693097 29 C 7.835981 3.617952 2.350964 4.944110 5.172426 30 C 6.920052 2.344263 3.608636 4.795567 4.737579 31 C 5.599684 1.355821 4.067471 3.684480 3.704412 32 H 7.964638 6.958431 6.885683 4.787620 3.123314 33 H 6.800523 3.471079 5.011600 4.268129 2.137364 34 H 4.126055 4.785560 5.738251 0.976084 3.200971 35 H 2.840243 2.287404 6.227320 3.355911 4.121970 36 H 2.450493 7.242870 10.613647 6.055393 6.833759 37 H 4.426245 8.734642 11.373330 6.590935 7.275912 38 H 6.774119 10.818165 12.696060 8.001218 8.788967 39 H 7.122383 9.764941 9.777203 5.820619 7.467440 40 H 4.923670 7.381766 7.984295 3.644857 5.616326 41 H 6.563625 4.514596 2.591491 2.244462 3.772796 42 H 8.869630 4.505945 2.593898 5.987968 6.142130 43 H 7.358568 2.554592 4.508891 5.765124 5.469814 44 H 4.161971 2.314434 6.137409 3.360147 2.074143 45 H 3.484501 3.837613 6.773777 2.732960 2.039983 46 H 4.214172 4.653049 5.476687 2.616754 5.173926 47 H 3.468707 4.393654 6.576742 3.938783 5.960584 48 H 4.611230 3.474205 4.883681 3.353699 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417703 6.414113 0.000000 9 N 9.165418 11.236642 7.634363 0.000000 10 C 1.321554 1.358126 5.708931 9.921022 0.000000 11 C 2.204493 1.320416 5.658958 11.327846 2.085245 12 C 2.429162 3.602034 3.377883 10.060006 3.468596 13 C 3.304733 4.413361 2.976941 10.026378 4.294696 14 C 4.604096 5.899597 2.479500 10.055604 5.724802 15 C 5.738568 6.934627 3.173107 10.363797 6.782666 16 C 4.688473 6.419887 1.304078 8.895241 5.961909 17 C 5.991114 8.019441 2.306489 7.761471 7.307844 18 C 5.207070 7.343678 1.378452 6.864031 6.510025 19 C 8.227758 10.359682 6.488553 1.162767 9.069201 20 C 5.596123 7.837605 2.462670 5.394484 6.811125 21 C 6.499790 8.758650 3.732147 4.832546 7.670015 22 C 7.229052 9.479599 4.877444 3.510003 8.287631 23 C 7.167850 9.369211 5.090806 2.592461 8.130368 24 C 6.354169 8.509170 4.251783 3.512690 7.318602 25 C 5.517989 7.705720 2.870707 4.835513 6.619296 26 C 4.054995 4.392940 4.434672 11.366147 4.686281 27 C 4.436895 4.494141 5.194002 11.538947 4.815118 28 C 5.530660 5.086093 6.543592 12.854683 5.677294 29 C 6.223376 5.561161 7.216236 13.942402 6.358516 30 C 5.958102 5.475238 6.695391 13.809960 6.260983 31 C 4.942640 4.912761 5.369341 12.587750 5.475572 32 H 2.100226 2.150186 6.322098 9.609660 1.081661 33 H 3.233277 2.147509 6.161325 12.277470 3.145338 34 H 3.209965 4.979993 1.939923 8.177887 4.338827 35 H 5.084197 6.145844 3.322881 10.951374 6.147521 36 H 6.857959 8.908144 3.349941 7.715728 8.158540 37 H 6.858502 9.077711 4.072223 5.636125 8.055365 38 H 8.055240 10.287890 5.836291 3.489895 9.081723 39 H 6.624888 8.659464 4.892232 3.495316 7.466978 40 H 5.117202 7.193982 2.523068 5.650477 6.195105 41 H 4.219188 4.538848 4.937978 10.732924 4.603433 42 H 7.173558 6.291095 8.289604 14.944952 7.188449 43 H 6.753653 6.154198 7.454869 14.720708 7.032669 44 H 3.256409 3.964570 4.097184 10.995516 4.117108 45 H 2.506685 4.183898 2.765149 9.239655 3.738891 46 H 5.634500 6.952877 2.992064 9.638446 6.658671 47 H 6.632909 7.925446 3.468269 10.536398 7.740584 48 H 6.093639 6.953550 4.180972 11.328266 6.997047 11 12 13 14 15 11 C 0.000000 12 C 2.526306 0.000000 13 C 3.381306 1.554406 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893460 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969402 2.523561 1.504088 2.481460 17 C 7.208076 4.788207 4.820253 3.915466 4.674630 18 C 6.664434 4.388027 4.275556 3.671817 4.348054 19 C 10.364813 8.981343 8.941564 8.924032 9.262686 20 C 7.375859 5.370805 5.290337 4.935096 5.478717 21 C 8.362497 6.411717 6.534279 6.147639 6.770244 22 C 9.241453 7.494068 7.602571 7.346158 7.885112 23 C 9.245717 7.690034 7.640426 7.546370 7.933479 24 C 8.361059 6.846750 6.609603 6.600957 6.870166 25 C 7.384922 5.646606 5.353160 5.238642 5.560301 26 C 3.315800 2.517402 1.524939 2.537701 2.999462 27 C 3.722360 3.583841 2.533580 3.623593 3.667082 28 C 4.395224 4.725834 3.809248 4.771639 4.660691 29 C 4.718089 5.085877 4.353233 5.125937 5.099407 30 C 4.397968 4.398237 3.851349 4.424174 4.640325 31 C 3.703094 3.113825 2.564708 3.126883 3.618816 32 H 3.129604 4.454668 5.221580 6.626672 7.632719 33 H 1.081136 2.864009 3.581315 4.878674 5.915722 34 H 4.348744 2.649790 1.923946 2.490864 3.089818 35 H 4.926148 2.741776 2.169480 1.093748 2.155305 36 H 8.127609 5.746503 5.879538 4.951716 5.673775 37 H 8.603235 6.560264 6.823155 6.313154 7.049159 38 H 10.077619 8.354390 8.563947 8.277709 8.864930 39 H 8.611727 7.306244 6.952661 7.077451 7.211595 40 H 6.836847 5.159892 4.636886 4.613513 4.786638 41 H 3.993229 3.821021 2.723371 3.863663 3.820090 42 H 5.551342 6.133884 5.437070 6.177025 6.063768 43 H 5.053283 5.079350 4.700524 5.098659 5.352883 44 H 2.733070 1.091520 2.188690 2.822065 4.231919 45 H 3.303839 1.091503 2.178040 2.727095 4.173354 46 H 6.063196 4.221518 2.782764 2.168563 1.092273 47 H 6.849308 4.714170 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612666 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723028 3.030341 2.503246 3.718614 1.402687 22 C 5.979351 4.407665 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271598 1.429696 2.802029 24 C 5.543980 4.943485 3.764161 2.453807 2.424597 25 C 4.160212 3.763021 2.486339 3.720303 1.402033 26 C 3.865428 6.248519 5.761996 10.309389 6.772738 27 C 4.874935 7.242073 6.561823 10.547111 7.381996 28 C 6.129810 8.534529 7.914649 11.883444 8.762107 29 C 6.579098 8.991445 8.559318 12.931480 9.557758 30 C 5.873347 8.218718 7.969340 12.748236 9.103310 31 C 4.531329 6.856562 6.616187 11.505542 7.773931 32 H 6.741467 7.896111 7.010999 8.851092 7.099567 33 H 5.736695 7.635876 7.223048 11.285513 8.081083 34 H 2.449661 4.201278 3.186524 7.115448 3.795531 35 H 2.118944 4.261423 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214830 6.607075 2.939327 37 H 4.829312 2.743810 2.729643 4.584178 2.162436 38 H 6.867834 5.072256 4.649486 2.673232 3.408407 39 H 6.186182 5.882607 4.633901 2.675542 3.408173 40 H 3.780172 4.032277 2.685529 4.595044 2.151186 41 H 4.892382 7.140803 6.284264 9.784100 6.917897 42 H 7.643608 10.058287 9.635942 13.949750 10.628322 43 H 6.517763 8.777427 8.669678 13.640833 9.878354 44 H 3.392257 5.150928 5.019938 9.901016 6.141746 45 H 2.548465 3.918972 3.537084 8.146957 4.487902 46 H 2.767502 4.802505 4.192125 8.574547 5.087129 47 H 2.691463 4.483692 4.393808 9.427079 5.577748 48 H 3.436175 5.707911 5.404760 10.243043 6.527616 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043754 9.087581 9.047077 7.939965 6.727473 27 C 8.712173 9.622853 9.383099 8.162985 7.075853 28 C 10.095549 11.006760 10.743107 9.501233 8.437970 29 C 10.854755 11.865683 11.728571 10.541290 9.396667 30 C 10.334821 11.445430 11.470919 10.378045 9.144904 31 C 8.979971 10.114088 10.200398 9.159556 7.895162 32 H 7.863302 8.312583 8.054090 7.300958 6.793703 33 H 9.097845 10.059942 10.117540 9.212650 8.157558 34 H 5.122257 6.015274 5.862924 4.746614 3.557285 35 H 6.804026 8.074542 8.405270 7.547476 6.171936 36 H 2.933078 4.252949 5.274960 5.285603 4.288891 37 H 1.085240 2.133552 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265583 9.061640 8.690707 7.419037 6.433188 42 H 11.932247 12.932269 12.766454 11.558644 10.435698 43 H 11.063378 12.226217 12.334881 11.287901 10.022090 44 H 7.104956 8.264821 8.581037 7.804108 6.566922 45 H 5.426189 6.531072 6.836342 6.118624 4.925777 46 H 6.444851 7.430753 7.308480 6.149064 4.919390 47 H 6.777229 7.931291 8.083863 7.116021 5.805125 48 H 7.833634 8.935943 8.936129 7.822029 6.540088 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410415 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661102 5.657108 6.495081 7.264949 7.268830 33 H 3.143988 3.636047 4.050586 4.069353 3.624408 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999207 5.054951 4.101715 36 H 7.302313 8.318030 9.605196 10.031172 9.213580 37 H 8.343137 9.152572 10.522717 11.168012 10.523703 38 H 10.065143 10.645808 12.031876 12.861355 12.395049 39 H 8.165825 8.204582 9.489089 10.621731 10.600030 40 H 5.909408 6.141728 7.481162 8.488809 8.328898 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492182 5.717542 6.138477 5.431928 46 H 3.323524 3.655199 4.737279 5.442455 5.225136 47 H 4.009433 4.729165 5.642457 5.963494 5.409576 48 H 2.667160 3.192812 3.930580 4.238955 3.851448 31 32 33 34 35 31 C 0.000000 32 H 6.517493 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436905 4.969690 4.928070 0.000000 35 H 2.830114 7.123369 4.804322 3.491883 0.000000 36 H 7.853708 8.695376 8.562247 5.242915 5.204745 37 H 9.145840 8.313615 9.276381 5.649078 6.816212 38 H 11.047841 9.062216 10.901389 7.037930 8.943679 39 H 9.458289 7.363436 9.485039 5.033689 8.086489 40 H 7.138315 6.440775 7.567481 2.774394 5.629772 41 H 3.369231 5.303957 4.179146 3.168277 4.521699 42 H 3.390745 8.052919 4.836576 6.932971 6.062352 43 H 2.135915 8.060557 4.146378 6.558652 4.573269 44 H 2.800119 5.152981 2.699883 3.637906 2.572084 45 H 4.103606 4.586082 3.797632 2.551768 3.016611 46 H 4.248945 7.402228 6.237010 2.666762 3.062500 47 H 4.430935 8.585877 6.843242 3.901292 2.516597 48 H 3.068129 7.892722 5.739306 3.759901 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315554 0.000000 38 H 4.714733 2.458858 0.000000 39 H 6.299523 4.958348 4.303132 0.000000 40 H 4.759603 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816882 10.106235 7.358962 5.454609 42 H 11.094031 12.251258 13.933207 11.597864 9.507612 43 H 9.722784 11.168885 13.144534 11.562263 9.247814 44 H 6.042616 7.113462 9.072139 8.320199 6.123731 45 H 4.824939 5.522204 7.348685 6.692988 4.614240 46 H 5.813757 6.882150 8.457147 6.374426 4.037682 47 H 5.373973 6.966341 8.862324 7.533086 5.145611 48 H 6.703989 8.113984 9.926099 8.087193 5.701118 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464556 5.974715 4.522594 0.000000 45 H 4.568105 7.197553 6.081196 1.773211 0.000000 46 H 3.496098 6.397837 6.060027 4.768070 4.402620 47 H 4.898588 6.877917 5.989138 4.920130 4.819580 48 H 3.556897 5.136197 4.548388 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301466 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718383665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000027 -0.000017 0.000024 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2369 2300. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000432 -0.000000742 -0.000000698 2 9 0.000000110 -0.000000066 -0.000000096 3 9 0.000000971 0.000001170 0.000000347 4 8 0.000000442 0.000000158 -0.000000064 5 7 -0.000000564 0.000000764 0.000000141 6 7 -0.000000223 0.000000124 0.000000878 7 7 -0.000000749 0.000000748 0.000000877 8 7 -0.000000355 -0.000000217 -0.000000368 9 7 -0.000000318 -0.000000425 -0.000000092 10 6 -0.000000590 0.000000214 0.000001116 11 6 -0.000000675 0.000000013 0.000000894 12 6 -0.000000260 -0.000000564 0.000000061 13 6 -0.000000183 0.000000889 0.000000011 14 6 0.000000173 -0.000000222 -0.000000366 15 6 0.000000671 -0.000000049 -0.000000450 16 6 0.000000550 -0.000000403 -0.000000435 17 6 -0.000000057 -0.000000728 -0.000000816 18 6 0.000000015 -0.000000783 -0.000000141 19 6 -0.000000138 -0.000000520 0.000000011 20 6 -0.000000150 -0.000000541 -0.000000298 21 6 -0.000000424 -0.000000683 -0.000000845 22 6 -0.000000222 -0.000000838 -0.000000336 23 6 -0.000000487 -0.000000356 -0.000000207 24 6 -0.000000183 -0.000000150 -0.000000367 25 6 -0.000000085 -0.000000293 -0.000000098 26 6 0.000000375 0.000000218 0.000000182 27 6 0.000000480 0.000000685 0.000000277 28 6 0.000000268 0.000001022 0.000000637 29 6 0.000000681 0.000000794 0.000000176 30 6 0.000000392 0.000000496 0.000000174 31 6 0.000000124 0.000000468 0.000000201 32 1 -0.000000635 0.000000580 0.000001155 33 1 -0.000000323 0.000000410 0.000000811 34 1 0.000000105 0.000000020 0.000000247 35 1 0.000000085 -0.000000247 -0.000000363 36 1 -0.000000242 -0.000001145 -0.000000688 37 1 -0.000000549 -0.000000961 -0.000000483 38 1 -0.000000564 -0.000000953 -0.000000344 39 1 0.000000090 -0.000000017 0.000000005 40 1 0.000000117 -0.000000043 -0.000000171 41 1 0.000000506 0.000000790 0.000000268 42 1 0.000000677 0.000001008 0.000000400 43 1 0.000000317 0.000000443 0.000000162 44 1 -0.000000313 -0.000000099 0.000000102 45 1 -0.000000422 -0.000000121 0.000000241 46 1 0.000000637 0.000000162 -0.000000486 47 1 0.000000630 -0.000000191 -0.000000748 48 1 0.000000732 0.000000183 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000096 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 19 100 DE= 3.05D-11 DEPred=-2.16D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00267 0.00310 0.00365 0.00655 Eigenvalues --- 0.00803 0.00966 0.01417 0.01536 0.01627 Eigenvalues --- 0.01796 0.01876 0.02027 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02168 0.02175 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02255 0.02267 0.02289 0.02388 Eigenvalues --- 0.02440 0.02481 0.02959 0.03147 0.04435 Eigenvalues --- 0.04699 0.04897 0.05179 0.05388 0.05560 Eigenvalues --- 0.05597 0.05987 0.06509 0.06751 0.07269 Eigenvalues --- 0.07388 0.08312 0.08885 0.09658 0.12544 Eigenvalues --- 0.14998 0.15331 0.15816 0.15927 0.15980 Eigenvalues --- 0.15992 0.16002 0.16007 0.16009 0.16015 Eigenvalues --- 0.16027 0.16117 0.16152 0.16897 0.18821 Eigenvalues --- 0.19145 0.19484 0.21182 0.21932 0.21990 Eigenvalues --- 0.22224 0.22850 0.23075 0.23501 0.23718 Eigenvalues --- 0.24014 0.24105 0.24758 0.24885 0.24920 Eigenvalues --- 0.25086 0.25126 0.25319 0.25856 0.26615 Eigenvalues --- 0.27910 0.29259 0.30074 0.30541 0.31310 Eigenvalues --- 0.32831 0.33355 0.34113 0.34458 0.34533 Eigenvalues --- 0.34620 0.34698 0.34822 0.35070 0.35339 Eigenvalues --- 0.35417 0.35469 0.35485 0.35497 0.35523 Eigenvalues --- 0.35693 0.35995 0.36063 0.36338 0.36566 Eigenvalues --- 0.38616 0.39890 0.41302 0.42298 0.42389 Eigenvalues --- 0.43158 0.44339 0.45284 0.45406 0.46548 Eigenvalues --- 0.46723 0.46927 0.47346 0.47748 0.47875 Eigenvalues --- 0.48084 0.48343 0.49619 0.50368 0.51060 Eigenvalues --- 0.52728 0.53558 0.54472 0.56050 0.59198 Eigenvalues --- 0.63198 0.67096 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.41552751D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34036742D-03 Quartic linear search produced a step of -0.72663. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 -0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 -0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 0.00000 2.13990 A41 2.16155 0.00000 -0.00000 0.00000 -0.00000 2.16155 A42 1.92831 0.00000 -0.00000 0.00000 0.00000 1.92831 A43 2.10713 0.00000 0.00000 -0.00000 0.00000 2.10714 A44 2.24743 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 -0.00000 0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 -0.00000 0.00000 -0.00000 2.11618 A49 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 0.00000 2.07381 A51 2.10921 0.00000 -0.00000 0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 0.00000 2.07614 A54 2.09137 -0.00000 -0.00000 0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 -0.00000 0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A60 2.09179 0.00000 -0.00000 0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 -0.00000 0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 -0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 0.00000 2.08400 A82 2.05163 0.00000 -0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 -0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11717 0.00000 0.00001 -0.00000 0.00001 3.11718 D3 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 -0.00000 0.00000 -3.11015 D5 1.24154 -0.00000 0.00000 -0.00000 0.00000 1.24154 D6 -0.86516 0.00000 0.00000 -0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 -0.00000 0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 -0.00000 -0.00000 -0.00000 -0.00000 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0.00439 D101 -3.12682 0.00000 -0.00000 0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 -0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 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 0.000036 0.000004 NO Predicted change in Energy=-4.704323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804806 2.789889 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114040 11.201012 5.099612 6 7 0 2.097950 10.929542 5.983437 7 7 0 2.721433 12.601901 4.591106 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759692 4.203455 11.983766 10 6 0 3.035325 11.794271 5.636914 11 6 0 1.504550 12.195391 4.278946 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348773 8.336832 4.372333 15 6 0 -1.355688 7.109372 3.451679 16 6 0 -1.468508 7.891452 5.803969 17 6 0 -2.181133 7.280770 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978832 4.687715 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377038 10.065283 22 6 0 0.822415 5.801237 10.916235 23 6 0 2.016672 5.281575 10.396191 24 6 0 2.265168 5.349599 9.018680 25 6 0 1.326805 5.924769 8.175837 26 6 0 0.059175 9.650889 2.719801 27 6 0 1.176786 9.302219 1.959863 28 6 0 1.284511 9.731899 0.645653 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865458 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847462 6.164130 33 1 0 0.877822 12.587130 3.489891 34 1 0 0.930479 8.013149 5.323459 35 1 0 -2.212017 8.965308 4.135450 36 1 0 -2.731224 7.072863 8.956078 37 1 0 -1.014801 6.796873 10.485659 38 1 0 0.635278 5.758255 11.983827 39 1 0 3.189848 4.949274 8.616831 40 1 0 1.514942 5.971728 7.109118 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430828 10.827306 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937900 11.093217 4.816801 45 1 0 -0.267782 10.114799 6.135103 46 1 0 -0.468138 6.498719 3.631731 47 1 0 -2.243983 6.499169 3.635058 48 1 0 -1.360439 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435523 3.911131 5.614117 2.839499 0.000000 6 N 5.901497 5.210509 6.244986 3.094266 1.350156 7 N 7.622770 5.378597 5.668858 4.478059 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182717 9.039075 10.166458 10 C 7.187354 5.883314 6.222969 4.058812 2.081342 11 C 6.600506 4.068695 5.244376 3.787531 1.347137 12 C 4.086388 3.019577 5.827838 2.423105 1.444258 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717673 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534108 4.991320 5.910101 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589316 12.279611 8.003521 9.164538 20 C 3.984008 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728520 10.848168 6.091723 7.029841 22 C 6.076025 9.956760 11.648558 6.980420 7.942023 23 C 6.766863 10.229108 11.236554 6.788436 7.994262 24 C 6.296975 9.321827 9.933925 5.631897 7.136051 25 C 4.981517 8.000380 8.992359 4.493162 6.111233 26 C 5.262796 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920044 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964630 6.958419 6.885650 4.787619 3.123314 33 H 6.800491 3.471063 5.011627 4.268149 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121971 36 H 2.450494 7.242859 10.613646 6.055388 6.833740 37 H 4.426247 8.734608 11.373301 6.590903 7.275845 38 H 6.774121 10.818143 12.696039 8.001197 8.788927 39 H 7.122380 9.764972 9.777240 5.820659 7.467533 40 H 4.923665 7.381799 7.984333 3.644912 5.616427 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358559 2.554592 4.508891 5.765124 5.469806 44 H 4.161940 2.314434 6.137412 3.360147 2.074141 45 H 3.484481 3.837616 6.773776 2.732959 2.039984 46 H 4.214185 4.653054 5.476695 2.616751 5.173928 47 H 3.468730 4.393657 6.576745 3.938782 5.960585 48 H 4.611243 3.474212 4.883681 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414130 0.000000 9 N 9.165456 11.236694 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921075 0.000000 11 C 2.204493 1.320416 5.658970 11.327884 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304728 4.413363 2.976944 10.026384 4.294693 14 C 4.604097 5.899598 2.479499 10.055603 5.724803 15 C 5.738564 6.934629 3.173099 10.363783 6.782664 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991110 8.019428 2.306489 7.761469 7.307838 18 C 5.207078 7.343684 1.378452 6.864030 6.510035 19 C 8.227794 10.359729 6.488553 1.162767 9.069250 20 C 5.596140 7.837624 2.462670 5.394484 6.811147 21 C 6.499765 8.758623 3.732142 4.832547 7.669991 22 C 7.229039 9.479586 4.877441 3.510004 8.287621 23 C 7.167882 9.369251 5.090806 2.592462 8.130411 24 C 6.354245 8.509258 4.251786 3.512689 7.318694 25 C 5.518064 7.705801 2.870712 4.835513 6.619382 26 C 4.054982 4.392935 4.434674 11.366152 4.686268 27 C 4.436876 4.494138 5.194003 11.538953 4.815101 28 C 5.530639 5.086084 6.543593 12.854689 5.677272 29 C 6.223356 5.561147 7.216237 13.942408 6.358494 30 C 5.958087 5.475221 6.695392 13.809966 6.260963 31 C 4.942628 4.912747 5.369342 12.587755 5.475557 32 H 2.100226 2.150186 6.322119 9.609725 1.081661 33 H 3.233278 2.147509 6.161334 12.277504 3.145338 34 H 3.209970 4.980010 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908126 3.349940 7.715723 8.158531 37 H 6.858439 9.077640 4.072214 5.636127 8.055299 38 H 8.055203 10.287849 5.836286 3.489896 9.081686 39 H 6.624999 8.659594 4.892238 3.495314 7.467113 40 H 5.117321 7.194108 2.523077 5.650477 6.195237 41 H 4.219169 4.538852 4.937980 10.732929 4.603419 42 H 7.173537 6.291079 8.289605 14.944957 7.188424 43 H 6.753639 6.154178 7.454869 14.720714 7.032649 44 H 3.256412 3.964566 4.097182 10.995526 4.117109 45 H 2.506691 4.183898 2.765154 9.239665 3.738895 46 H 5.634494 6.952884 2.992053 9.638428 6.658670 47 H 6.632908 7.925448 3.468262 10.536382 7.740583 48 H 6.093631 6.953548 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674637 18 C 6.664433 4.388020 4.275554 3.671817 4.348053 19 C 10.364848 8.981353 8.941569 8.924031 9.262673 20 C 7.375870 5.370804 5.290337 4.935095 5.478710 21 C 8.362466 6.411686 6.534261 6.147633 6.770245 22 C 9.241435 7.494045 7.602558 7.346153 7.885110 23 C 9.245745 7.690042 7.640430 7.546369 7.933468 24 C 8.361130 6.846786 6.609625 6.600960 6.870146 25 C 7.384988 5.646644 5.353184 5.238646 5.560281 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221576 6.626673 7.632715 33 H 1.081136 2.864008 3.581323 4.878675 5.915730 34 H 4.348760 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603163 6.560204 6.823121 6.313143 7.049166 38 H 10.077576 8.354352 8.563925 8.277702 8.864932 39 H 8.611835 7.306303 6.952697 7.077457 7.211569 40 H 6.836955 5.159960 4.636931 4.613521 4.786608 41 H 3.993241 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079350 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063205 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741474 7.896111 7.011015 8.851152 7.099596 33 H 5.736690 7.635851 7.223044 11.285543 8.081090 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643608 10.058284 9.635941 13.949756 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392247 5.150902 5.019926 9.901024 6.141741 45 H 2.548463 3.918952 3.537077 8.146966 4.487900 46 H 2.767501 4.802511 4.192122 8.574529 5.087120 47 H 2.691466 4.483706 4.393810 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939986 6.727495 27 C 8.712157 9.622840 9.383103 8.163006 7.075875 28 C 10.095534 11.006747 10.743111 9.501253 8.437991 29 C 10.854739 11.865671 11.728575 10.541309 9.396687 30 C 10.334804 11.445417 11.470923 10.378064 9.144922 31 C 8.979954 10.114075 10.200402 9.159575 7.895181 32 H 7.863284 8.312579 8.054142 7.301062 6.793798 33 H 9.097812 10.059921 10.117564 9.212714 8.157618 34 H 5.122241 6.015262 5.862928 4.746636 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285593 4.288880 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061629 8.690711 7.419060 6.433211 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226204 12.334884 11.287919 10.022108 44 H 7.104922 8.264796 8.581041 7.804139 6.566952 45 H 5.426154 6.531047 6.836348 6.118659 4.925815 46 H 6.444850 7.430748 7.308464 6.149038 4.919364 47 H 6.777239 7.931296 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657085 6.495052 7.264921 7.268806 33 H 3.144000 3.636070 4.050608 4.069366 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213574 37 H 8.343104 9.152541 10.522686 11.167981 10.523671 38 H 10.065121 10.645786 12.031854 12.861333 12.395027 39 H 8.165860 8.204619 9.489125 10.621765 10.600063 40 H 5.909449 6.141771 7.481200 8.488845 8.328932 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655206 4.737287 5.442464 5.225144 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969699 4.928088 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853701 8.695373 8.562217 5.242912 5.204745 37 H 9.145806 8.313552 9.276307 5.649049 6.816201 38 H 11.047819 9.062181 10.901344 7.037910 8.943673 39 H 9.458321 7.363587 9.485138 5.033724 8.086498 40 H 7.138351 6.440916 7.567580 2.774450 5.629782 41 H 3.369232 5.303936 4.179174 3.168277 4.521699 42 H 3.390745 8.052887 4.836589 6.932971 6.062351 43 H 2.135914 8.060534 4.146370 6.558652 4.573267 44 H 2.800121 5.152983 2.699874 3.637906 2.572082 45 H 4.103607 4.586087 3.797628 2.551769 3.016619 46 H 4.248951 7.402225 6.237025 2.666754 3.062500 47 H 4.430938 8.585877 6.843246 3.901288 2.516596 48 H 3.068135 7.892711 5.739315 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816852 10.106214 7.359002 5.454655 42 H 11.094028 12.251227 13.933185 11.597898 9.507647 43 H 9.722776 11.168852 13.144512 11.562294 9.247846 44 H 6.042588 7.113398 9.072098 8.320251 6.123789 45 H 4.824917 5.522139 7.348644 6.693044 4.614309 46 H 5.813765 6.882156 8.457146 6.374392 4.037642 47 H 5.373991 6.966366 8.862338 7.533044 5.145561 48 H 6.703998 8.113987 9.926098 8.087169 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717622737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000019 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1405 164. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000000776 -0.000000692 2 9 0.000000054 -0.000000006 -0.000000045 3 9 0.000000778 0.000001224 0.000000483 4 8 0.000000149 0.000000289 0.000000149 5 7 -0.000000384 0.000000299 0.000000450 6 7 -0.000000475 0.000000175 0.000000761 7 7 -0.000000754 0.000000566 0.000000936 8 7 0.000000042 -0.000000342 -0.000000226 9 7 -0.000000293 -0.000000428 -0.000000055 10 6 -0.000000598 0.000000415 0.000001030 11 6 -0.000000402 0.000000452 0.000000732 12 6 -0.000000359 -0.000000050 0.000000227 13 6 0.000000133 0.000000119 0.000000038 14 6 0.000000222 -0.000000116 -0.000000293 15 6 0.000000592 0.000000005 -0.000000521 16 6 -0.000000027 -0.000000336 -0.000000469 17 6 -0.000000140 -0.000000871 -0.000000602 18 6 -0.000000093 -0.000000595 -0.000000399 19 6 -0.000000299 -0.000000430 -0.000000138 20 6 -0.000000172 -0.000000532 -0.000000416 21 6 -0.000000396 -0.000000792 -0.000000463 22 6 -0.000000486 -0.000000745 -0.000000301 23 6 -0.000000264 -0.000000456 -0.000000279 24 6 -0.000000051 -0.000000189 -0.000000241 25 6 -0.000000027 -0.000000234 -0.000000173 26 6 0.000000265 0.000000382 0.000000126 27 6 0.000000452 0.000000696 0.000000257 28 6 0.000000606 0.000000910 0.000000351 29 6 0.000000558 0.000000845 0.000000308 30 6 0.000000381 0.000000522 0.000000160 31 6 0.000000223 0.000000288 0.000000097 32 1 -0.000000696 0.000000545 0.000001145 33 1 -0.000000346 0.000000368 0.000000782 34 1 0.000000133 0.000000141 -0.000000015 35 1 0.000000154 -0.000000256 -0.000000360 36 1 -0.000000344 -0.000001092 -0.000000737 37 1 -0.000000554 -0.000001019 -0.000000486 38 1 -0.000000609 -0.000000964 -0.000000364 39 1 0.000000104 0.000000018 -0.000000059 40 1 0.000000181 -0.000000047 -0.000000189 41 1 0.000000485 0.000000768 0.000000299 42 1 0.000000681 0.000001020 0.000000376 43 1 0.000000340 0.000000445 0.000000130 44 1 -0.000000331 -0.000000131 0.000000189 45 1 -0.000000395 -0.000000218 0.000000153 46 1 0.000000672 0.000000139 -0.000000450 47 1 0.000000674 -0.000000176 -0.000000749 48 1 0.000000716 0.000000170 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000021 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 19 101 DE= -1.68D-11 DEPred=-4.70D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00223 0.00239 0.00300 0.00360 0.00671 Eigenvalues --- 0.00816 0.00965 0.01408 0.01561 0.01633 Eigenvalues --- 0.01796 0.01876 0.02027 0.02062 0.02068 Eigenvalues --- 0.02129 0.02142 0.02167 0.02175 0.02186 Eigenvalues --- 0.02196 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02249 0.02256 0.02268 0.02286 0.02389 Eigenvalues --- 0.02441 0.02480 0.02957 0.03148 0.04475 Eigenvalues --- 0.04711 0.04880 0.05177 0.05389 0.05555 Eigenvalues --- 0.05604 0.05989 0.06510 0.06755 0.07318 Eigenvalues --- 0.07419 0.08313 0.08878 0.09683 0.12568 Eigenvalues --- 0.14937 0.15336 0.15869 0.15930 0.15982 Eigenvalues --- 0.15992 0.16002 0.16007 0.16010 0.16015 Eigenvalues --- 0.16029 0.16119 0.16153 0.16902 0.18811 Eigenvalues --- 0.19114 0.19768 0.21199 0.21817 0.22057 Eigenvalues --- 0.22290 0.22776 0.23037 0.23480 0.23720 Eigenvalues --- 0.24027 0.24465 0.24796 0.24876 0.24930 Eigenvalues --- 0.25096 0.25136 0.25344 0.25867 0.26709 Eigenvalues --- 0.27959 0.29246 0.30161 0.30583 0.31429 Eigenvalues --- 0.32948 0.33395 0.33935 0.34456 0.34532 Eigenvalues --- 0.34622 0.34702 0.34816 0.35125 0.35339 Eigenvalues --- 0.35417 0.35471 0.35486 0.35500 0.35527 Eigenvalues --- 0.35701 0.35994 0.36061 0.36280 0.36563 Eigenvalues --- 0.38634 0.39845 0.41341 0.42355 0.42405 Eigenvalues --- 0.43230 0.44374 0.45405 0.45824 0.46549 Eigenvalues --- 0.46806 0.46944 0.47253 0.47764 0.47899 Eigenvalues --- 0.48082 0.48329 0.49707 0.50571 0.51255 Eigenvalues --- 0.52707 0.53523 0.54470 0.56015 0.59225 Eigenvalues --- 0.63203 0.67021 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.56007315D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23268160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.328185D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017276 10.804807 2.789889 3 9 0 2.371011 9.380271 -0.060160 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114041 11.201014 5.099610 6 7 0 2.097952 10.929545 5.983435 7 7 0 2.721432 12.601903 4.591102 8 7 0 -0.484288 7.381160 6.490651 9 7 0 3.759691 4.203451 11.983766 10 6 0 3.035325 11.794275 5.636911 11 6 0 1.504549 12.195392 4.278943 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348773 8.336833 4.372334 15 6 0 -1.355688 7.109373 3.451680 16 6 0 -1.468507 7.891453 5.803970 17 6 0 -2.181132 7.280770 8.049668 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978831 4.687712 11.271182 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106635 6.377034 10.065283 22 6 0 0.822413 5.801233 10.916235 23 6 0 2.016671 5.281573 10.396191 24 6 0 2.265169 5.349600 9.018681 25 6 0 1.326806 5.924771 8.175838 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176786 9.302218 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311470 10.509838 0.036798 30 6 0 -0.808048 10.865457 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978303 11.847468 6.164126 33 1 0 0.877821 12.587130 3.489888 34 1 0 0.930480 8.013150 5.323460 35 1 0 -2.212016 8.965309 4.135451 36 1 0 -2.731224 7.072862 8.956078 37 1 0 -1.014804 6.796867 10.485659 38 1 0 0.635274 5.758248 11.983826 39 1 0 3.189850 4.949277 8.616832 40 1 0 1.514944 5.971733 7.109120 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430827 10.827304 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937900 11.093217 4.816802 45 1 0 -0.267779 10.114800 6.135103 46 1 0 -0.468138 6.498720 3.631732 47 1 0 -2.243983 6.499170 3.635060 48 1 0 -1.360439 7.415298 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911130 5.614117 2.839499 0.000000 6 N 5.901500 5.210508 6.244987 3.094268 1.350156 7 N 7.622772 5.378594 5.668858 4.478060 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368173 9 N 9.351332 12.707423 13.182718 9.039076 10.166462 10 C 7.187356 5.883312 6.222970 4.058813 2.081342 11 C 6.600507 4.068693 5.244376 3.787531 1.347137 12 C 4.086388 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256627 17 C 1.715562 6.333321 9.534108 4.991320 5.910103 18 C 2.544038 6.352750 8.790160 4.090194 5.328092 19 C 8.191613 11.589316 12.279612 8.003521 9.164542 20 C 3.984008 7.639901 9.493464 4.770419 6.039046 21 C 4.701755 8.728521 10.848169 6.091725 7.029846 22 C 6.076025 9.956761 11.648559 6.980422 7.942028 23 C 6.766863 10.229109 11.236555 6.788436 7.994266 24 C 6.296975 9.321827 9.933925 5.631897 7.136053 25 C 4.981517 8.000380 8.992358 4.493161 6.111234 26 C 5.262796 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920044 2.344263 3.608636 4.795567 4.737570 31 C 5.599676 1.355821 4.067471 3.684480 3.704404 32 H 7.964633 6.958418 6.885651 4.787621 3.123314 33 H 6.800491 3.471060 5.011626 4.268149 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200981 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055389 6.833743 37 H 4.426247 8.734610 11.373303 6.590905 7.275852 38 H 6.774121 10.818145 12.696041 8.001199 8.788933 39 H 7.122380 9.764970 9.777239 5.820658 7.467533 40 H 4.923665 7.381797 7.984332 3.644910 5.616425 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142122 43 H 7.358559 2.554592 4.508891 5.765124 5.469804 44 H 4.161940 2.314435 6.137413 3.360147 2.074141 45 H 3.484483 3.837617 6.773776 2.732958 2.039984 46 H 4.214184 4.653054 5.476694 2.616752 5.173928 47 H 3.468729 4.393657 6.576744 3.938782 5.960585 48 H 4.611242 3.474212 4.883680 3.353693 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417722 6.414132 0.000000 9 N 9.165462 11.236701 7.634363 0.000000 10 C 1.321554 1.358127 5.708952 9.921083 0.000000 11 C 2.204493 1.320416 5.658971 11.327890 2.085245 12 C 2.429163 3.602034 3.377886 10.060020 3.468596 13 C 3.304729 4.413363 2.976944 10.026385 4.294693 14 C 4.604098 5.899598 2.479499 10.055603 5.724804 15 C 5.738565 6.934629 3.173099 10.363782 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991113 8.019431 2.306489 7.761469 7.307842 18 C 5.207082 7.343687 1.378451 6.864030 6.510039 19 C 8.227800 10.359736 6.488553 1.162767 9.069258 20 C 5.596145 7.837628 2.462669 5.394484 6.811153 21 C 6.499772 8.758631 3.732142 4.832547 7.670000 22 C 7.229046 9.479594 4.877441 3.510004 8.287630 23 C 7.167888 9.369257 5.090806 2.592462 8.130418 24 C 6.354247 8.509261 4.251785 3.512689 7.318698 25 C 5.518066 7.705803 2.870711 4.835513 6.619385 26 C 4.054982 4.392934 4.434674 11.366153 4.686268 27 C 4.436876 4.494138 5.194003 11.538954 4.815101 28 C 5.530639 5.086084 6.543594 12.854690 5.677271 29 C 6.223356 5.561145 7.216237 13.942409 6.358493 30 C 5.958086 5.475218 6.695392 13.809967 6.260962 31 C 4.942627 4.912745 5.369342 12.587756 5.475556 32 H 2.100226 2.150186 6.322123 9.609734 1.081661 33 H 3.233278 2.147509 6.161334 12.277508 3.145338 34 H 3.209972 4.980011 1.939927 8.177892 4.338840 35 H 5.084201 6.145840 3.322881 10.951375 6.147522 36 H 6.857955 8.908129 3.349940 7.715723 8.158535 37 H 6.858447 9.077649 4.072215 5.636127 8.055309 38 H 8.055212 10.287859 5.836286 3.489896 9.081696 39 H 6.625000 8.659596 4.892238 3.495314 7.467115 40 H 5.117320 7.194107 2.523076 5.650477 6.195236 41 H 4.219170 4.538852 4.937981 10.732931 4.603420 42 H 7.173537 6.291077 8.289605 14.944958 7.188423 43 H 6.753638 6.154175 7.454869 14.720715 7.032647 44 H 3.256412 3.964566 4.097182 10.995527 4.117108 45 H 2.506690 4.183898 2.765154 9.239666 3.738895 46 H 5.634496 6.952884 2.992053 9.638427 6.658672 47 H 6.632910 7.925448 3.468262 10.536381 7.740584 48 H 6.093631 6.953547 4.180965 11.328250 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208059 4.788189 4.820246 3.915466 4.674637 18 C 6.664435 4.388021 4.275554 3.671817 4.348052 19 C 10.364852 8.981355 8.941570 8.924031 9.262673 20 C 7.375873 5.370805 5.290337 4.935095 5.478710 21 C 8.362472 6.411689 6.534263 6.147633 6.770244 22 C 9.241441 7.494048 7.602559 7.346153 7.885109 23 C 9.245750 7.690043 7.640431 7.546369 7.933467 24 C 8.361131 6.846786 6.609624 6.600960 6.870146 25 C 7.384989 5.646643 5.353183 5.238646 5.560281 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722366 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771638 4.660694 29 C 4.718084 5.085876 4.353233 5.125937 5.099411 30 C 4.397957 4.398237 3.851348 4.424174 4.640330 31 C 3.703083 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632717 33 H 1.081136 2.864008 3.581322 4.878673 5.915728 34 H 4.348761 2.649792 1.923948 2.490864 3.089812 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127587 5.746483 5.879531 4.951717 5.673784 37 H 8.603170 6.560208 6.823123 6.313143 7.049165 38 H 10.077584 8.354356 8.563927 8.277703 8.864931 39 H 8.611835 7.306301 6.952696 7.077457 7.211569 40 H 6.836954 5.159958 4.636929 4.613520 4.786608 41 H 3.993241 3.821021 2.723372 3.863664 3.820092 42 H 5.551337 6.133885 5.437069 6.177025 6.063772 43 H 5.053268 5.079350 4.700523 5.098658 5.352888 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063205 4.221517 2.782766 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883450 8.762108 29 C 6.579097 8.991441 8.559317 12.931486 9.557758 30 C 5.873345 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856555 6.616184 11.505548 7.773930 32 H 6.741476 7.896115 7.011020 8.851162 7.099602 33 H 5.736690 7.635852 7.223045 11.285547 8.081092 34 H 2.449661 4.201276 3.186524 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032268 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917899 42 H 7.643607 10.058283 9.635941 13.949756 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392246 5.150902 5.019926 9.901025 6.141741 45 H 2.548464 3.918954 3.537078 8.146967 4.487901 46 H 2.767501 4.802511 4.192121 8.574529 5.087119 47 H 2.691465 4.483705 4.393809 9.427063 5.577742 48 H 3.436175 5.707917 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087570 9.047081 7.939986 6.727494 27 C 8.712158 9.622842 9.383103 8.163006 7.075874 28 C 10.095535 11.006749 10.743111 9.501253 8.437991 29 C 10.854740 11.865672 11.728576 10.541309 9.396686 30 C 10.334805 11.445418 11.470923 10.378063 9.144922 31 C 8.979955 10.114076 10.200402 9.159574 7.895180 32 H 7.863294 8.312590 8.054151 7.301068 6.793802 33 H 9.097816 10.059926 10.117567 9.212715 8.157618 34 H 5.122243 6.015264 5.862928 4.746635 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252951 5.274955 5.285593 4.288880 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690712 7.419060 6.433211 42 H 11.932232 12.932258 12.766458 11.558663 10.435716 43 H 11.063362 12.226206 12.334884 11.287919 10.022107 44 H 7.104923 8.264798 8.581042 7.804138 6.566951 45 H 5.426157 6.531050 6.836349 6.118658 4.925814 46 H 6.444849 7.430747 7.308463 6.149037 4.919364 47 H 6.777238 7.931294 8.083849 7.115991 5.805096 48 H 7.833632 8.935938 8.936116 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495052 7.264920 7.268805 33 H 3.143998 3.636069 4.050607 4.069363 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343106 9.152543 10.522688 11.167983 10.523673 38 H 10.065123 10.645788 12.031857 12.861335 12.395029 39 H 8.165859 8.204618 9.489124 10.621764 10.600062 40 H 5.909447 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192812 3.930581 4.238958 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969702 4.928088 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853701 8.695378 8.562218 5.242912 5.204745 37 H 9.145808 8.313563 9.276313 5.649051 6.816201 38 H 11.047821 9.062194 10.901351 7.037913 8.943674 39 H 9.458320 7.363590 9.485137 5.033723 8.086498 40 H 7.138349 6.440917 7.567578 2.774448 5.629781 41 H 3.369232 5.303938 4.179173 3.168277 4.521699 42 H 3.390745 8.052886 4.836587 6.932970 6.062350 43 H 2.135914 8.060532 4.146367 6.558652 4.573266 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248951 7.402227 6.237023 2.666754 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516596 48 H 3.068134 7.892712 5.739313 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816855 10.106217 7.359001 5.454654 42 H 11.094027 12.251229 13.933187 11.597897 9.507645 43 H 9.722776 11.168854 13.144514 11.562293 9.247844 44 H 6.042588 7.113401 9.072101 8.320249 6.123786 45 H 4.824919 5.522143 7.348647 6.693042 4.614305 46 H 5.813764 6.882155 8.457145 6.374392 4.037642 47 H 5.373989 6.966363 8.862336 7.533045 5.145562 48 H 6.703997 8.113986 9.926097 8.087169 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397844 6.060034 4.768068 4.402618 47 H 4.898590 6.877920 5.989140 4.920126 4.819583 48 H 3.556894 5.136201 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716645766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000763 -0.000000645 2 9 0.000000048 -0.000000015 -0.000000047 3 9 0.000000792 0.000001228 0.000000478 4 8 0.000000196 0.000000282 0.000000124 5 7 -0.000000418 0.000000198 0.000000534 6 7 -0.000000536 0.000000244 0.000000638 7 7 -0.000000564 0.000000600 0.000001002 8 7 -0.000000007 -0.000000329 -0.000000283 9 7 -0.000000336 -0.000000378 -0.000000098 10 6 -0.000000604 0.000000397 0.000001012 11 6 -0.000000478 0.000000384 0.000000832 12 6 -0.000000278 -0.000000034 0.000000204 13 6 0.000000097 0.000000142 0.000000037 14 6 0.000000206 -0.000000135 -0.000000316 15 6 0.000000592 0.000000008 -0.000000506 16 6 0.000000093 -0.000000398 -0.000000397 17 6 -0.000000186 -0.000000862 -0.000000610 18 6 -0.000000070 -0.000000577 -0.000000458 19 6 -0.000000114 -0.000000560 0.000000030 20 6 -0.000000183 -0.000000540 -0.000000369 21 6 -0.000000416 -0.000000745 -0.000000517 22 6 -0.000000575 -0.000000665 -0.000000265 23 6 -0.000000302 -0.000000435 -0.000000271 24 6 -0.000000036 -0.000000213 -0.000000366 25 6 -0.000000094 -0.000000230 -0.000000233 26 6 0.000000261 0.000000369 0.000000110 27 6 0.000000443 0.000000698 0.000000274 28 6 0.000000600 0.000000920 0.000000352 29 6 0.000000570 0.000000841 0.000000304 30 6 0.000000370 0.000000523 0.000000178 31 6 0.000000233 0.000000299 0.000000094 32 1 -0.000000706 0.000000543 0.000001129 33 1 -0.000000392 0.000000415 0.000000726 34 1 0.000000111 0.000000133 0.000000020 35 1 0.000000146 -0.000000248 -0.000000365 36 1 -0.000000339 -0.000001084 -0.000000744 37 1 -0.000000516 -0.000001011 -0.000000482 38 1 -0.000000585 -0.000000949 -0.000000329 39 1 0.000000134 -0.000000021 -0.000000058 40 1 0.000000175 -0.000000074 -0.000000173 41 1 0.000000485 0.000000768 0.000000301 42 1 0.000000687 0.000001024 0.000000372 43 1 0.000000337 0.000000448 0.000000129 44 1 -0.000000352 -0.000000123 0.000000182 45 1 -0.000000403 -0.000000212 0.000000137 46 1 0.000000672 0.000000144 -0.000000452 47 1 0.000000674 -0.000000177 -0.000000754 48 1 0.000000717 0.000000172 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000482 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 0.000000050 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 19 102 Trust test= 0.00D+00 RLast= 7.04D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00239 0.00287 0.00312 0.00380 0.00664 Eigenvalues --- 0.00815 0.00966 0.01422 0.01524 0.01634 Eigenvalues --- 0.01796 0.01879 0.02026 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02168 0.02178 0.02184 Eigenvalues --- 0.02195 0.02203 0.02208 0.02226 0.02234 Eigenvalues --- 0.02250 0.02254 0.02266 0.02291 0.02394 Eigenvalues --- 0.02449 0.02481 0.02957 0.03149 0.04409 Eigenvalues --- 0.04698 0.04901 0.05180 0.05386 0.05558 Eigenvalues --- 0.05599 0.05987 0.06507 0.06752 0.07248 Eigenvalues --- 0.07379 0.08310 0.08878 0.09661 0.12561 Eigenvalues --- 0.14922 0.15326 0.15853 0.15929 0.15983 Eigenvalues --- 0.15984 0.16000 0.16007 0.16008 0.16016 Eigenvalues --- 0.16019 0.16120 0.16153 0.16896 0.18795 Eigenvalues --- 0.19140 0.19634 0.21148 0.21902 0.22049 Eigenvalues --- 0.22287 0.22828 0.23063 0.23471 0.23716 Eigenvalues --- 0.24026 0.24235 0.24773 0.24879 0.24912 Eigenvalues --- 0.25070 0.25127 0.25338 0.25858 0.26633 Eigenvalues --- 0.27839 0.29255 0.30114 0.30539 0.31357 Eigenvalues --- 0.32886 0.33377 0.34006 0.34457 0.34532 Eigenvalues --- 0.34616 0.34697 0.34818 0.35076 0.35339 Eigenvalues --- 0.35417 0.35467 0.35486 0.35498 0.35524 Eigenvalues --- 0.35702 0.35996 0.36057 0.36281 0.36585 Eigenvalues --- 0.38645 0.39828 0.41347 0.42324 0.42516 Eigenvalues --- 0.43124 0.44357 0.45175 0.45417 0.46576 Eigenvalues --- 0.46787 0.46931 0.47330 0.47762 0.47881 Eigenvalues --- 0.48079 0.48306 0.49690 0.50604 0.51048 Eigenvalues --- 0.52681 0.53540 0.54475 0.56011 0.59196 Eigenvalues --- 0.63159 0.66956 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.20362251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39174272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 -0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 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D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.012171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976562 6.690073 2 9 0 -2.017281 10.804797 2.789886 3 9 0 2.371022 9.380294 -0.060155 4 8 0 1.086115 8.435273 4.457241 5 7 0 1.114029 11.201014 5.099618 6 7 0 2.097940 10.929544 5.983442 7 7 0 2.721413 12.601916 4.591123 8 7 0 -0.484287 7.381147 6.490643 9 7 0 3.759688 4.203448 11.983766 10 6 0 3.035309 11.794282 5.636926 11 6 0 1.504533 12.195401 4.278959 12 6 0 -0.112852 10.439028 5.104450 13 6 0 -0.055271 9.197288 4.171208 14 6 0 -1.348769 8.336822 4.372327 15 6 0 -1.355674 7.109363 3.451672 16 6 0 -1.468506 7.891443 5.803962 17 6 0 -2.181127 7.280776 8.049666 18 6 0 -0.860604 7.035201 7.770813 19 6 0 2.978829 4.687709 11.271180 20 6 0 0.126612 6.441835 8.683640 21 6 0 -0.106605 6.377093 10.065286 22 6 0 0.822442 5.801291 10.916240 23 6 0 2.016670 5.281570 10.396189 24 6 0 2.265140 5.349536 9.018670 25 6 0 1.326779 5.924709 8.175826 26 6 0 0.059177 9.650890 2.719801 27 6 0 1.176791 9.302228 1.959865 28 6 0 1.284517 9.731912 0.645656 29 6 0 0.311475 10.509849 0.036801 30 6 0 -0.808048 10.865459 0.782489 31 6 0 -0.913195 10.435049 2.095241 32 1 0 3.978286 11.847475 6.164143 33 1 0 0.877803 12.587141 3.489906 34 1 0 0.930483 8.013147 5.323457 35 1 0 -2.212015 8.965294 4.135440 36 1 0 -2.731215 7.072874 8.956080 37 1 0 -1.014749 6.796977 10.485665 38 1 0 0.635326 5.758355 11.983837 39 1 0 3.189799 4.949165 8.616816 40 1 0 1.514895 5.971625 7.109102 41 1 0 1.957088 8.698103 2.405428 42 1 0 0.430833 10.827319 -0.992940 43 1 0 -1.601444 11.471649 0.359181 44 1 0 -0.937911 11.093208 4.816802 45 1 0 -0.267790 10.114791 6.135103 46 1 0 -0.468122 6.498714 3.631729 47 1 0 -2.243966 6.499155 3.635048 48 1 0 -1.360421 7.415288 2.402654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435506 3.911131 5.614117 2.839498 0.000000 6 N 5.901481 5.210509 6.244983 3.094264 1.350156 7 N 7.622753 5.378598 5.668863 4.478062 2.191980 8 N 2.556528 5.269445 7.420400 2.777060 4.368174 9 N 9.351331 12.707423 13.182722 9.039077 10.166461 10 C 7.187338 5.883314 6.222969 4.058812 2.081342 11 C 6.600489 4.068696 5.244382 3.787535 1.347138 12 C 4.086372 3.019577 5.827838 2.423104 1.444258 13 C 4.035695 2.888186 4.881068 1.401871 2.498824 14 C 2.847080 3.006979 5.879845 2.438353 3.846807 15 C 3.717683 3.812075 5.601636 2.954917 5.055370 16 C 1.739097 4.227698 7.165649 2.938621 4.256624 17 C 1.715563 6.333313 9.534109 4.991317 5.910085 18 C 2.544037 6.352746 8.790161 4.090192 5.328082 19 C 8.191611 11.589315 12.279615 8.003522 9.164541 20 C 3.984007 7.639898 9.493464 4.770418 6.039039 21 C 4.701755 8.728499 10.848152 6.091704 7.029795 22 C 6.076025 9.956742 11.648545 6.980405 7.941985 23 C 6.766861 10.229107 11.236558 6.788437 7.994263 24 C 6.296972 9.321842 9.933945 5.631918 7.136093 25 C 4.981514 8.000397 8.992380 4.493187 6.111278 26 C 5.262792 2.376571 3.625742 2.356062 3.029708 27 C 6.423861 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693091 29 C 7.835974 3.617952 2.350964 4.944110 5.172419 30 C 6.920039 2.344263 3.608636 4.795567 4.737571 31 C 5.599669 1.355821 4.067471 3.684480 3.704405 32 H 7.964614 6.958419 6.885649 4.787618 3.123314 33 H 6.800474 3.471065 5.011637 4.268155 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287402 6.227317 3.355911 4.121972 36 H 2.450496 7.242851 10.613647 6.055385 6.833721 37 H 4.426248 8.734569 11.373271 6.590868 7.275764 38 H 6.774122 10.818116 12.696016 8.001171 8.788866 39 H 7.122377 9.764999 9.777276 5.820695 7.467605 40 H 4.923660 7.381831 7.984373 3.644966 5.616514 41 H 6.563624 4.514596 2.591491 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142122 43 H 7.358553 2.554592 4.508891 5.765124 5.469806 44 H 4.161922 2.314435 6.137412 3.360146 2.074141 45 H 3.484462 3.837616 6.773775 2.732958 2.039984 46 H 4.214194 4.653057 5.476700 2.616750 5.173927 47 H 3.468747 4.393658 6.576747 3.938781 5.960585 48 H 4.611253 3.474217 4.883681 3.353690 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417722 6.414134 0.000000 9 N 9.165460 11.236701 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921081 0.000000 11 C 2.204493 1.320416 5.658974 11.327890 2.085245 12 C 2.429163 3.602034 3.377888 10.060020 3.468596 13 C 3.304726 4.413365 2.976945 10.026385 4.294693 14 C 4.604096 5.899600 2.479498 10.055602 5.724804 15 C 5.738561 6.934632 3.173094 10.363777 6.782664 16 C 4.688476 6.419887 1.304078 8.895240 5.961912 17 C 5.991093 8.019410 2.306489 7.761467 7.307821 18 C 5.207070 7.343677 1.378451 6.864029 6.510028 19 C 8.227797 10.359735 6.488553 1.162767 9.069255 20 C 5.596136 7.837620 2.462669 5.394483 6.811143 21 C 6.499714 8.758571 3.732137 4.832547 7.669937 22 C 7.228995 9.479541 4.877437 3.510004 8.287573 23 C 7.167883 9.369254 5.090805 2.592462 8.130413 24 C 6.354294 8.509311 4.251789 3.512689 7.318749 25 C 5.518117 7.705855 2.870717 4.835513 6.619439 26 C 4.054980 4.392938 4.434674 11.366154 4.686268 27 C 4.436873 4.494143 5.194004 11.538956 4.815101 28 C 5.530636 5.086089 6.543595 12.854692 5.677272 29 C 6.223354 5.561151 7.216237 13.942411 6.358494 30 C 5.958085 5.475223 6.695392 13.809968 6.260963 31 C 4.942627 4.912750 5.369342 12.587756 5.475557 32 H 2.100226 2.150186 6.322123 9.609732 1.081661 33 H 3.233278 2.147509 6.161338 12.277509 3.145338 34 H 3.209970 4.980014 1.939928 8.177893 4.338840 35 H 5.084201 6.145843 3.322882 10.951376 6.147524 36 H 6.857931 8.908104 3.349940 7.715719 8.158510 37 H 6.858349 9.077546 4.072204 5.636129 8.055203 38 H 8.055134 10.287775 5.836280 3.489896 9.081608 39 H 6.625085 8.659688 4.892244 3.495314 7.467210 40 H 5.117422 7.194210 2.523088 5.650477 6.195344 41 H 4.219165 4.538857 4.937982 10.732933 4.603419 42 H 7.173535 6.291083 8.289606 14.944960 7.188424 43 H 6.753638 6.154179 7.454869 14.720715 7.032649 44 H 3.256413 3.964565 4.097184 10.995526 4.117109 45 H 2.506691 4.183898 2.765156 9.239665 3.738895 46 H 5.634490 6.952888 2.992046 9.638420 6.658670 47 H 6.632907 7.925450 3.468257 10.536376 7.740583 48 H 6.093627 6.953551 4.180960 11.328245 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554405 0.000000 14 C 4.799863 2.546127 1.566521 0.000000 15 C 5.893468 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208041 4.788174 4.820240 3.915467 4.674645 18 C 6.664426 4.388013 4.275551 3.671816 4.348053 19 C 10.364852 8.981354 8.941570 8.924030 9.262668 20 C 7.375866 5.370800 5.290335 4.935094 5.478709 21 C 8.362419 6.411649 6.534240 6.147626 6.770250 22 C 9.241395 7.494016 7.602541 7.346147 7.885113 23 C 9.245747 7.690041 7.640430 7.546368 7.933463 24 C 8.361175 6.846816 6.609643 6.600964 6.870134 25 C 7.385036 5.646677 5.353205 5.238651 5.560269 26 C 3.315806 2.517401 1.524938 2.537701 2.999466 27 C 3.722373 3.583840 2.533580 3.623594 3.667087 28 C 4.395233 4.725833 3.809248 4.771639 4.660697 29 C 4.718090 5.085876 4.353233 5.125937 5.099415 30 C 4.397963 4.398237 3.851349 4.424174 4.640333 31 C 3.703089 3.113825 2.564708 3.126883 3.618824 32 H 3.129604 4.454669 5.221576 6.626673 7.632714 33 H 1.081136 2.864008 3.581327 4.878679 5.915737 34 H 4.348765 2.649794 1.923948 2.490864 3.089808 35 H 4.926147 2.741780 2.169481 1.093748 2.155305 36 H 8.127565 5.746466 5.879525 4.951718 5.673794 37 H 8.603079 6.560139 6.823083 6.313129 7.049175 38 H 10.077511 8.354306 8.563898 8.277694 8.864938 39 H 8.611914 7.306354 6.952730 7.077465 7.211552 40 H 6.837046 5.160027 4.636975 4.613531 4.786585 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551342 6.133884 5.437070 6.177025 6.063776 43 H 5.053273 5.079349 4.700523 5.098659 5.352892 44 H 2.733063 1.091520 2.188689 2.822061 4.231918 45 H 3.303837 1.091503 2.178040 2.727099 4.173354 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849313 4.714169 3.515363 2.173011 1.093181 48 H 5.880303 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774770 2.452765 2.424660 23 C 6.328225 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943475 3.764159 2.453808 2.424596 25 C 4.160217 3.763010 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761992 10.309395 6.772737 27 C 4.874935 7.242069 6.561822 10.547119 7.381997 28 C 6.129811 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559315 12.931487 9.557757 30 C 5.873344 8.218708 7.969335 12.748242 9.103308 31 C 4.531326 6.856549 6.616180 11.505548 7.773928 32 H 6.741473 7.896094 7.011007 8.851158 7.099591 33 H 5.736689 7.635835 7.223037 11.285547 8.081086 34 H 2.449663 4.201274 3.186522 7.115454 3.795532 35 H 2.118944 4.261422 4.332147 9.806191 5.702906 36 H 3.492898 1.080466 2.214828 6.607065 2.939321 37 H 4.829295 2.743827 2.729640 4.584181 2.162435 38 H 6.867825 5.072265 4.649486 2.673232 3.408406 39 H 6.186190 5.882594 4.633900 2.675540 3.408173 40 H 3.780182 4.032259 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284265 9.784109 6.917900 42 H 7.643607 10.058282 9.635939 13.949758 10.628322 43 H 6.517759 8.777415 8.669671 13.640838 9.878351 44 H 3.392243 5.150887 5.019918 9.901024 6.141736 45 H 2.548460 3.918935 3.537068 8.146966 4.487895 46 H 2.767501 4.802518 4.192121 8.574522 5.087116 47 H 2.691467 4.483719 4.393812 9.427060 5.577743 48 H 3.436176 5.707924 5.404758 10.243024 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414395 2.789168 2.412382 1.386265 0.000000 26 C 8.043717 9.087552 9.047081 7.940004 6.727515 27 C 8.712140 9.622826 9.383104 8.163027 7.075896 28 C 10.095517 11.006733 10.743113 9.501273 8.438012 29 C 10.854721 11.865656 11.728576 10.541328 9.396706 30 C 10.334785 11.445401 11.470923 10.378081 9.144940 31 C 8.979934 10.114058 10.200401 9.159592 7.895199 32 H 7.863226 8.312528 8.054145 7.301123 6.793859 33 H 9.097768 10.059884 10.117566 9.212755 8.157661 34 H 5.122223 6.015248 5.862928 4.746655 3.557336 35 H 6.804014 8.074533 8.405270 7.547487 6.171948 36 H 2.933093 4.252956 5.274950 5.285582 4.288869 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148054 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873346 3.396012 2.143901 1.084200 41 H 8.265552 9.061615 8.690714 7.419081 6.433234 42 H 11.932214 12.932242 12.766459 11.558681 10.435736 43 H 11.063341 12.226188 12.334883 11.287935 10.022124 44 H 7.104886 8.264767 8.581040 7.804165 6.566982 45 H 5.426114 6.531015 6.836347 6.118688 4.925850 46 H 6.444854 7.430751 7.308457 6.149021 4.919347 47 H 6.777255 7.931307 8.083846 7.115972 5.805074 48 H 7.833635 8.935940 8.936112 7.822000 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657084 6.495051 7.264920 7.268806 33 H 3.144008 3.636080 4.050618 4.069374 3.624416 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041121 4.999204 5.054948 4.101711 36 H 7.302303 8.318026 9.605193 10.031166 9.213569 37 H 8.343068 9.152508 10.522654 11.167947 10.523635 38 H 10.065095 10.645762 12.031831 12.861308 12.395000 39 H 8.165893 8.204655 9.489160 10.621799 10.600094 40 H 5.909490 6.141813 7.481240 8.488883 8.328968 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323533 3.655210 4.737293 5.442470 5.225149 47 H 4.009436 4.729169 5.642462 5.963499 5.409581 48 H 2.667162 3.192812 3.930583 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436906 4.969700 4.928093 0.000000 35 H 2.830111 7.123372 4.804318 3.491885 0.000000 36 H 7.853695 8.695351 8.562197 5.242909 5.204746 37 H 9.145769 8.313452 9.276228 5.649017 6.816186 38 H 11.047792 9.062097 10.901284 7.037888 8.943665 39 H 9.458352 7.363695 9.485210 5.033757 8.086508 40 H 7.138387 6.441029 7.567663 2.774505 5.629793 41 H 3.369231 5.303935 4.179183 3.168276 4.521698 42 H 3.390745 8.052886 4.836597 6.932971 6.062349 43 H 2.135914 8.060533 4.146375 6.558652 4.573264 44 H 2.800121 5.152983 2.699872 3.637907 2.572084 45 H 4.103607 4.586087 3.797627 2.551771 3.016621 46 H 4.248955 7.402223 6.237033 2.666748 3.062500 47 H 4.430939 8.585876 6.843251 3.901285 2.516596 48 H 3.068138 7.892709 5.739323 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315601 0.000000 38 H 4.714751 2.458862 0.000000 39 H 6.299496 4.958349 4.303132 0.000000 40 H 4.759572 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816821 10.106191 7.359039 5.454701 42 H 11.094025 12.251193 13.933160 11.597931 9.507683 43 H 9.722771 11.168816 13.144485 11.562324 9.247879 44 H 6.042570 7.113334 9.072052 8.320298 6.123847 45 H 4.824898 5.522068 7.348595 6.693094 4.614376 46 H 5.813773 6.882166 8.457153 6.374369 4.037611 47 H 5.374006 6.966393 8.862358 7.533013 5.145520 48 H 6.704007 8.113992 9.926102 8.087155 5.701075 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773211 0.000000 46 H 3.496107 6.397851 6.060039 4.768069 4.402616 47 H 4.898591 6.877923 5.989143 4.920127 4.819582 48 H 3.556892 5.136205 4.548400 4.419697 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717805062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000033 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000117 -0.000000829 -0.000000568 2 9 0.000000063 -0.000000024 -0.000000064 3 9 0.000000856 0.000001188 0.000000430 4 8 0.000000325 0.000000288 -0.000000089 5 7 -0.000000598 0.000000328 0.000000531 6 7 -0.000000449 0.000000203 0.000000735 7 7 -0.000000469 0.000000525 0.000001229 8 7 0.000000004 -0.000000204 -0.000000529 9 7 -0.000000381 -0.000000383 -0.000000129 10 6 -0.000000614 0.000000600 0.000000777 11 6 -0.000000388 0.000000190 0.000000767 12 6 -0.000000270 -0.000000123 0.000000201 13 6 -0.000000068 0.000000221 -0.000000053 14 6 0.000000233 -0.000000188 -0.000000377 15 6 0.000000594 0.000000042 -0.000000485 16 6 0.000000216 -0.000000355 -0.000000353 17 6 -0.000000324 -0.000000754 -0.000000691 18 6 -0.000000219 -0.000000617 -0.000000282 19 6 -0.000000440 -0.000000339 -0.000000273 20 6 -0.000000119 -0.000000549 -0.000000333 21 6 -0.000000374 -0.000000854 -0.000000351 22 6 -0.000000245 -0.000000870 -0.000000445 23 6 -0.000000245 -0.000000485 -0.000000148 24 6 0.000000016 -0.000000236 0.000000143 25 6 0.000000025 -0.000000185 -0.000000245 26 6 0.000000283 0.000000338 0.000000185 27 6 0.000000481 0.000000693 0.000000261 28 6 0.000000462 0.000000977 0.000000446 29 6 0.000000631 0.000000799 0.000000264 30 6 0.000000373 0.000000521 0.000000182 31 6 0.000000187 0.000000372 0.000000122 32 1 -0.000000760 0.000000535 0.000001124 33 1 -0.000000453 0.000000429 0.000000685 34 1 0.000000071 0.000000037 0.000000221 35 1 0.000000140 -0.000000225 -0.000000340 36 1 -0.000000331 -0.000001079 -0.000000788 37 1 -0.000000555 -0.000001063 -0.000000502 38 1 -0.000000621 -0.000000968 -0.000000444 39 1 0.000000066 0.000000048 -0.000000083 40 1 0.000000186 -0.000000040 -0.000000247 41 1 0.000000503 0.000000752 0.000000293 42 1 0.000000668 0.000001019 0.000000386 43 1 0.000000339 0.000000446 0.000000123 44 1 -0.000000347 -0.000000099 0.000000167 45 1 -0.000000392 -0.000000204 0.000000203 46 1 0.000000681 0.000000129 -0.000000455 47 1 0.000000659 -0.000000188 -0.000000753 48 1 0.000000716 0.000000178 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000489 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 0.000000055 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 19 103 DE= -2.86D-11 DEPred=-2.01D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 -1 Eigenvalues --- 0.00222 0.00241 0.00300 0.00360 0.00672 Eigenvalues --- 0.00817 0.00966 0.01397 0.01579 0.01635 Eigenvalues --- 0.01796 0.01881 0.02026 0.02062 0.02068 Eigenvalues --- 0.02129 0.02142 0.02167 0.02176 0.02187 Eigenvalues --- 0.02198 0.02204 0.02210 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02269 0.02290 0.02398 Eigenvalues --- 0.02438 0.02480 0.02958 0.03149 0.04456 Eigenvalues --- 0.04709 0.04877 0.05187 0.05417 0.05558 Eigenvalues --- 0.05603 0.06008 0.06509 0.06761 0.07329 Eigenvalues --- 0.07427 0.08314 0.08877 0.09683 0.12572 Eigenvalues --- 0.14986 0.15343 0.15841 0.15933 0.15982 Eigenvalues --- 0.15995 0.16003 0.16007 0.16011 0.16015 Eigenvalues --- 0.16035 0.16117 0.16151 0.16902 0.18829 Eigenvalues --- 0.19111 0.19801 0.21198 0.21892 0.22034 Eigenvalues --- 0.22265 0.22799 0.23031 0.23494 0.23747 Eigenvalues --- 0.24020 0.24406 0.24813 0.24876 0.24950 Eigenvalues --- 0.25069 0.25152 0.25331 0.25865 0.26669 Eigenvalues --- 0.27860 0.29243 0.30176 0.30579 0.31402 Eigenvalues --- 0.32954 0.33317 0.33958 0.34464 0.34531 Eigenvalues --- 0.34611 0.34710 0.34813 0.35137 0.35340 Eigenvalues --- 0.35417 0.35473 0.35490 0.35506 0.35527 Eigenvalues --- 0.35702 0.36002 0.36091 0.36275 0.36631 Eigenvalues --- 0.38665 0.39815 0.41332 0.42341 0.42423 Eigenvalues --- 0.43259 0.44383 0.45412 0.45690 0.46620 Eigenvalues --- 0.46850 0.46940 0.47346 0.47701 0.47874 Eigenvalues --- 0.48084 0.48316 0.49717 0.50761 0.51322 Eigenvalues --- 0.52739 0.53532 0.54488 0.56020 0.59156 Eigenvalues --- 0.63217 0.67088 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.09630804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50190 0.49810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 -0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63759 0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90184 0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 -0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 0.00000 -0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 -0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 -0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 -0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 -0.00000 0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 -0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 -0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 -0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 -0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D2 3.11719 -0.00000 -0.00000 0.00000 -0.00000 3.11718 D3 0.00699 0.00000 -0.00000 -0.00000 -0.00000 0.00699 D4 -3.11014 0.00000 -0.00000 -0.00000 -0.00000 -3.11014 D5 1.24155 0.00000 -0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 -0.00000 -0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 -0.00000 -0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 -0.00000 -0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 -0.00000 -0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 -0.00000 0.00000 0.00000 0.00000 -3.10996 D13 0.04027 0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57991 -0.00000 -0.00000 0.00000 -0.00000 -1.57991 D15 2.55660 0.00000 -0.00000 0.00000 -0.00000 2.55659 D16 0.51626 0.00000 -0.00000 0.00000 -0.00000 0.51626 D17 1.52253 -0.00000 -0.00000 -0.00000 -0.00000 1.52253 D18 -0.62415 -0.00000 -0.00000 0.00000 -0.00000 -0.62415 D19 -2.66449 -0.00000 -0.00000 0.00000 -0.00000 -2.66449 D20 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 -0.00000 -0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D24 0.00348 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0.00000 -0.00000 -0.00000 -0.00000 3.08271 D61 -1.10440 0.00000 -0.00000 0.00000 -0.00000 -1.10440 D62 0.98787 0.00000 -0.00000 0.00000 -0.00000 0.98787 D63 2.35817 0.00000 0.00001 -0.00000 0.00001 2.35818 D64 -0.81068 0.00000 0.00000 0.00000 0.00000 -0.81067 D65 -1.77509 0.00000 0.00001 -0.00000 0.00001 -1.77508 D66 1.33925 -0.00000 0.00000 0.00000 0.00000 1.33925 D67 0.29785 0.00000 0.00001 -0.00000 0.00001 0.29786 D68 -2.87100 -0.00000 0.00000 0.00000 0.00000 -2.87099 D69 -0.01276 -0.00000 0.00000 0.00000 0.00000 -0.01276 D70 -3.13780 0.00000 0.00000 -0.00000 0.00000 -3.13780 D71 3.10187 -0.00000 0.00000 0.00000 0.00000 3.10187 D72 -0.02317 0.00000 0.00000 -0.00000 0.00000 -0.02317 D73 2.86683 0.00000 0.00002 0.00000 0.00002 2.86685 D74 -0.27718 0.00000 0.00002 0.00000 0.00002 -0.27715 D75 -0.29217 0.00000 0.00002 0.00000 0.00002 -0.29214 D76 2.84701 0.00000 0.00002 0.00000 0.00002 2.84703 D77 3.12772 -0.00000 0.00000 0.00000 0.00000 3.12772 D78 -0.03406 0.00000 0.00000 0.00000 0.00000 -0.03406 D79 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D80 3.10992 0.00000 0.00000 0.00000 0.00000 3.10993 D81 -3.13085 0.00000 -0.00000 -0.00000 -0.00000 -3.13085 D82 0.00315 0.00000 -0.00000 -0.00000 -0.00000 0.00315 D83 0.00839 -0.00000 -0.00000 -0.00000 -0.00000 0.00838 D84 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 -0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D87 -3.11529 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D90 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 -0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D94 0.00113 -0.00000 -0.00000 0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 -0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 -0.00000 0.00000 0.00000 -3.12682 D102 0.01150 -0.00000 -0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D110 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 -0.00000 0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.606897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976560 6.690075 2 9 0 -2.017279 10.804801 2.789888 3 9 0 2.371018 9.380285 -0.060157 4 8 0 1.086112 8.435270 4.457241 5 7 0 1.114035 11.201012 5.099615 6 7 0 2.097945 10.929541 5.983439 7 7 0 2.721423 12.601907 4.591115 8 7 0 -0.484288 7.381153 6.490647 9 7 0 3.759691 4.203454 11.983766 10 6 0 3.035318 11.794275 5.636919 11 6 0 1.504542 12.195395 4.278952 12 6 0 -0.112848 10.439029 5.104450 13 6 0 -0.055272 9.197289 4.171209 14 6 0 -1.348772 8.336827 4.372330 15 6 0 -1.355682 7.109367 3.451675 16 6 0 -1.468507 7.891448 5.803965 17 6 0 -2.181130 7.280774 8.049667 18 6 0 -0.860606 7.035202 7.770815 19 6 0 2.978832 4.687714 11.271181 20 6 0 0.126611 6.441837 8.683642 21 6 0 -0.106619 6.377065 10.065285 22 6 0 0.822428 5.801264 10.916238 23 6 0 2.016672 5.281574 10.396190 24 6 0 2.265155 5.349570 9.018675 25 6 0 1.326793 5.924740 8.175832 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176788 9.302224 1.959864 28 6 0 1.284514 9.731906 0.645655 29 6 0 0.311474 10.509845 0.036801 30 6 0 -0.808048 10.865459 0.782489 31 6 0 -0.913194 10.435051 2.095242 32 1 0 3.978295 11.847467 6.164135 33 1 0 0.877813 12.587135 3.489899 34 1 0 0.930481 8.013147 5.323458 35 1 0 -2.212017 8.965301 4.135445 36 1 0 -2.731220 7.072869 8.956079 37 1 0 -1.014776 6.796923 10.485662 38 1 0 0.635301 5.758304 11.983832 39 1 0 3.189825 4.949222 8.616824 40 1 0 1.514919 5.971679 7.109110 41 1 0 1.957084 8.698097 2.405426 42 1 0 0.430831 10.827314 -0.992941 43 1 0 -1.601442 11.471651 0.359182 44 1 0 -0.937905 11.093212 4.816802 45 1 0 -0.267786 10.114794 6.135103 46 1 0 -0.468131 6.498716 3.631729 47 1 0 -2.243976 6.499162 3.635053 48 1 0 -1.360431 7.415293 2.402657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435514 3.911131 5.614116 2.839499 0.000000 6 N 5.901489 5.210509 6.244983 3.094265 1.350156 7 N 7.622761 5.378597 5.668858 4.478061 2.191980 8 N 2.556528 5.269444 7.420399 2.777060 4.368172 9 N 9.351332 12.707422 13.182718 9.039075 10.166458 10 C 7.187345 5.883314 6.222967 4.058812 2.081342 11 C 6.600497 4.068696 5.244377 3.787533 1.347137 12 C 4.086379 3.019577 5.827837 2.423105 1.444258 13 C 4.035698 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879845 2.438352 3.846806 15 C 3.717678 3.812073 5.601636 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256624 17 C 1.715562 6.333316 9.534109 4.991318 5.910092 18 C 2.544037 6.352748 8.790161 4.090193 5.328085 19 C 8.191612 11.589315 12.279612 8.003521 9.164538 20 C 3.984007 7.639899 9.493464 4.770418 6.039040 21 C 4.701755 8.728509 10.848160 6.091714 7.029818 22 C 6.076025 9.956751 11.648551 6.980412 7.942003 23 C 6.766863 10.229107 11.236555 6.788436 7.994261 24 C 6.296973 9.321834 9.933934 5.631906 7.136070 25 C 4.981516 8.000388 8.992369 4.493173 6.111254 26 C 5.262794 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669791 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835975 3.617952 2.350964 4.944110 5.172418 30 C 6.920042 2.344263 3.608636 4.795567 4.737570 31 C 5.599672 1.355821 4.067471 3.684480 3.704405 32 H 7.964622 6.958419 6.885647 4.787618 3.123314 33 H 6.800482 3.471064 5.011631 4.268152 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200981 35 H 2.840241 2.287403 6.227319 3.355911 4.121971 36 H 2.450495 7.242855 10.613647 6.055387 6.833730 37 H 4.426248 8.734589 11.373287 6.590886 7.275805 38 H 6.774122 10.818129 12.696027 8.001184 8.788896 39 H 7.122379 9.764984 9.777257 5.820676 7.467566 40 H 4.923662 7.381814 7.984353 3.644937 5.616468 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869625 4.505945 2.593898 5.987967 6.142122 43 H 7.358556 2.554592 4.508891 5.765124 5.469805 44 H 4.161930 2.314435 6.137411 3.360147 2.074141 45 H 3.484471 3.837616 6.773775 2.732959 2.039984 46 H 4.214190 4.653055 5.476699 2.616751 5.173928 47 H 3.468739 4.393657 6.576748 3.938781 5.960585 48 H 4.611248 3.474214 4.883683 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417720 6.414131 0.000000 9 N 9.165456 11.236695 7.634363 0.000000 10 C 1.321554 1.358127 5.708951 9.921076 0.000000 11 C 2.204493 1.320416 5.658971 11.327885 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304727 4.413364 2.976944 10.026384 4.294693 14 C 4.604096 5.899599 2.479498 10.055602 5.724803 15 C 5.738562 6.934631 3.173096 10.363781 6.782664 16 C 4.688476 6.419887 1.304078 8.895240 5.961913 17 C 5.991101 8.019418 2.306489 7.761469 7.307829 18 C 5.207074 7.343680 1.378451 6.864030 6.510031 19 C 8.227794 10.359730 6.488553 1.162767 9.069250 20 C 5.596137 7.837621 2.462669 5.394484 6.811144 21 C 6.499739 8.758597 3.732139 4.832547 7.669964 22 C 7.229016 9.479563 4.877439 3.510004 8.287597 23 C 7.167881 9.369251 5.090806 2.592462 8.130410 24 C 6.354266 8.509282 4.251787 3.512689 7.318719 25 C 5.518088 7.705826 2.870714 4.835513 6.619408 26 C 4.054981 4.392936 4.434674 11.366152 4.686267 27 C 4.436873 4.494139 5.194004 11.538954 4.815099 28 C 5.530636 5.086085 6.543594 12.854689 5.677270 29 C 6.223354 5.561147 7.216237 13.942409 6.358492 30 C 5.958085 5.475221 6.695392 13.809966 6.260962 31 C 4.942627 4.912748 5.369342 12.587755 5.475556 32 H 2.100226 2.150186 6.322121 9.609725 1.081661 33 H 3.233278 2.147509 6.161335 12.277505 3.145338 34 H 3.209969 4.980012 1.939927 8.177891 4.338839 35 H 5.084201 6.145842 3.322882 10.951375 6.147523 36 H 6.857940 8.908114 3.349940 7.715722 8.158520 37 H 6.858395 9.077594 4.072210 5.636128 8.055252 38 H 8.055168 10.287812 5.836283 3.489896 9.081647 39 H 6.625038 8.659638 4.892241 3.495314 7.467158 40 H 5.117368 7.194156 2.523082 5.650477 6.195287 41 H 4.219166 4.538853 4.937981 10.732930 4.603418 42 H 7.173535 6.291079 8.289605 14.944958 7.188422 43 H 6.753638 6.154177 7.454869 14.720714 7.032648 44 H 3.256412 3.964566 4.097183 10.995524 4.117109 45 H 2.506691 4.183898 2.765154 9.239663 3.738895 46 H 5.634492 6.952886 2.992050 9.638425 6.658670 47 H 6.632907 7.925449 3.468260 10.536380 7.740583 48 H 6.093629 6.953549 4.180963 11.328248 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788180 4.820243 3.915466 4.674641 18 C 6.664429 4.388016 4.275552 3.671816 4.348053 19 C 10.364848 8.981352 8.941569 8.924031 9.262672 20 C 7.375867 5.370801 5.290336 4.935094 5.478710 21 C 8.362443 6.411667 6.534251 6.147629 6.770248 22 C 9.241415 7.494030 7.602549 7.346150 7.885112 23 C 9.245745 7.690040 7.640430 7.546368 7.933466 24 C 8.361150 6.846799 6.609633 6.600962 6.870141 25 C 7.385010 5.646659 5.353193 5.238648 5.560276 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395228 4.725832 3.809248 4.771640 4.660697 29 C 4.718087 5.085876 4.353233 5.125938 5.099414 30 C 4.397960 4.398237 3.851348 4.424174 4.640332 31 C 3.703087 3.113825 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626673 7.632714 33 H 1.081136 2.864008 3.581325 4.878676 5.915733 34 H 4.348762 2.649793 1.923948 2.490864 3.089810 35 H 4.926145 2.741779 2.169481 1.093748 2.155305 36 H 8.127574 5.746473 5.879527 4.951718 5.673790 37 H 8.603122 6.560172 6.823102 6.313136 7.049171 38 H 10.077543 8.354329 8.563912 8.277698 8.864935 39 H 8.611871 7.306326 6.952713 7.077461 7.211561 40 H 6.836998 5.159991 4.636952 4.613525 4.786597 41 H 3.993243 3.821020 2.723372 3.863665 3.820094 42 H 5.551339 6.133884 5.437069 6.177026 6.063776 43 H 5.053270 5.079349 4.700523 5.098659 5.352890 44 H 2.733064 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453808 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865427 6.248511 5.761993 10.309394 6.772737 27 C 4.874935 7.242069 6.561822 10.547117 7.381997 28 C 6.129811 8.534526 7.914648 11.883450 8.762107 29 C 6.579098 8.991440 8.559316 12.931486 9.557758 30 C 5.873344 8.218710 7.969337 12.748241 9.103309 31 C 4.531327 6.856552 6.616182 11.505547 7.773929 32 H 6.741473 7.896102 7.011010 8.851153 7.099593 33 H 5.736689 7.635842 7.223040 11.285543 8.081087 34 H 2.449662 4.201274 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332147 9.806191 5.702906 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829300 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408407 39 H 6.186188 5.882598 4.633901 2.675541 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917899 42 H 7.643608 10.058283 9.635940 13.949756 10.628322 43 H 6.517760 8.777417 8.669673 13.640837 9.878352 44 H 3.392245 5.150894 5.019921 9.901022 6.141737 45 H 2.548461 3.918943 3.537071 8.146964 4.487897 46 H 2.767501 4.802515 4.192122 8.574527 5.087119 47 H 2.691467 4.483713 4.393812 9.427063 5.577743 48 H 3.436176 5.707921 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087560 9.047080 7.939994 6.727504 27 C 8.712148 9.622833 9.383103 8.163016 7.075885 28 C 10.095525 11.006740 10.743111 9.501262 8.438001 29 C 10.854730 11.865663 11.728575 10.541318 9.396696 30 C 10.334794 11.445409 11.470922 10.378071 9.144931 31 C 8.979944 10.114066 10.200401 9.159582 7.895189 32 H 7.863255 8.312553 8.054142 7.301090 6.793826 33 H 9.097790 10.059902 10.117563 9.212732 8.157638 34 H 5.122232 6.015255 5.862927 4.746644 3.557323 35 H 6.804018 8.074536 8.405270 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690712 7.419070 6.433222 42 H 11.932222 12.932249 12.766457 11.558672 10.435726 43 H 11.063351 12.226196 12.334883 11.287926 10.022115 44 H 7.104903 8.264781 8.581039 7.804150 6.566966 45 H 5.426133 6.531031 6.836346 6.118672 4.925830 46 H 6.444853 7.430750 7.308461 6.149030 4.919356 47 H 6.777247 7.931302 8.083849 7.115983 5.805086 48 H 7.833634 8.935940 8.936115 7.822006 6.540066 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657083 6.495049 7.264918 7.268805 33 H 3.144004 3.636074 4.050612 4.069369 3.624412 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302305 8.318027 9.605193 10.031167 9.213571 37 H 8.343087 9.152525 10.522671 11.167965 10.523654 38 H 10.065108 10.645774 12.031842 12.861320 12.395014 39 H 8.165875 8.204636 9.489141 10.621781 10.600077 40 H 5.909468 6.141791 7.481220 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655208 4.737291 5.442467 5.225147 47 H 4.009436 4.729169 5.642462 5.963499 5.409580 48 H 2.667162 3.192813 3.930584 4.238962 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436906 4.969699 4.928091 0.000000 35 H 2.830112 7.123371 4.804317 3.491885 0.000000 36 H 7.853698 8.695362 8.562206 5.242910 5.204745 37 H 9.145789 8.313504 9.276268 5.649033 6.816194 38 H 11.047806 9.062140 10.901314 7.037899 8.943669 39 H 9.458336 7.363636 9.485171 5.033739 8.086503 40 H 7.138368 6.440969 7.567619 2.774476 5.629787 41 H 3.369232 5.303934 4.179178 3.168277 4.521699 42 H 3.390745 8.052884 4.836591 6.932971 6.062350 43 H 2.135914 8.060532 4.146372 6.558652 4.573266 44 H 2.800121 5.152983 2.699872 3.637906 2.572083 45 H 4.103607 4.586087 3.797627 2.551770 3.016620 46 H 4.248953 7.402223 6.237029 2.666751 3.062500 47 H 4.430939 8.585876 6.843249 3.901287 2.516596 48 H 3.068137 7.892710 5.739319 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106203 7.359019 5.454677 42 H 11.094027 12.251211 13.933173 11.597913 9.507664 43 H 9.722773 11.168835 13.144499 11.562308 9.247861 44 H 6.042578 7.113367 9.072075 8.320272 6.123816 45 H 4.824906 5.522104 7.348619 6.693067 4.614340 46 H 5.813770 6.882161 8.457150 6.374381 4.037627 47 H 5.373999 6.966379 8.862348 7.533030 5.145542 48 H 6.704003 8.113990 9.926100 8.087163 5.701084 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768068 4.402617 47 H 4.898591 6.877923 5.989143 4.920126 4.819582 48 H 3.556895 5.136205 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718669883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1397 610. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2417 589. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000762 -0.000000692 2 9 0.000000062 -0.000000011 -0.000000053 3 9 0.000000795 0.000001215 0.000000469 4 8 0.000000179 0.000000287 0.000000128 5 7 -0.000000336 0.000000219 0.000000557 6 7 -0.000000541 0.000000268 0.000000638 7 7 -0.000000550 0.000000608 0.000001003 8 7 -0.000000004 -0.000000307 -0.000000284 9 7 -0.000000268 -0.000000452 -0.000000030 10 6 -0.000000626 0.000000391 0.000001038 11 6 -0.000000574 0.000000331 0.000000755 12 6 -0.000000283 0.000000004 0.000000237 13 6 0.000000097 0.000000104 0.000000019 14 6 0.000000206 -0.000000138 -0.000000289 15 6 0.000000589 0.000000009 -0.000000505 16 6 0.000000027 -0.000000360 -0.000000428 17 6 -0.000000161 -0.000000858 -0.000000630 18 6 -0.000000075 -0.000000604 -0.000000375 19 6 -0.000000563 -0.000000263 -0.000000372 20 6 -0.000000124 -0.000000543 -0.000000433 21 6 -0.000000397 -0.000000792 -0.000000431 22 6 -0.000000307 -0.000000824 -0.000000352 23 6 -0.000000145 -0.000000528 -0.000000202 24 6 -0.000000080 -0.000000206 -0.000000040 25 6 0.000000003 -0.000000246 -0.000000167 26 6 0.000000272 0.000000379 0.000000126 27 6 0.000000449 0.000000697 0.000000280 28 6 0.000000593 0.000000915 0.000000370 29 6 0.000000570 0.000000837 0.000000290 30 6 0.000000363 0.000000526 0.000000180 31 6 0.000000220 0.000000296 0.000000105 32 1 -0.000000697 0.000000553 0.000001136 33 1 -0.000000381 0.000000407 0.000000728 34 1 0.000000120 0.000000137 0.000000003 35 1 0.000000154 -0.000000253 -0.000000361 36 1 -0.000000355 -0.000001090 -0.000000732 37 1 -0.000000554 -0.000001009 -0.000000485 38 1 -0.000000621 -0.000000938 -0.000000399 39 1 0.000000045 0.000000028 -0.000000069 40 1 0.000000167 -0.000000061 -0.000000177 41 1 0.000000481 0.000000770 0.000000294 42 1 0.000000680 0.000001021 0.000000371 43 1 0.000000339 0.000000445 0.000000125 44 1 -0.000000343 -0.000000136 0.000000188 45 1 -0.000000389 -0.000000207 0.000000125 46 1 0.000000668 0.000000142 -0.000000453 47 1 0.000000678 -0.000000176 -0.000000755 48 1 0.000000716 0.000000171 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000030 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 19 104 DE= 2.46D-11 DEPred=-1.61D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 1 Eigenvalues --- 0.00244 0.00271 0.00309 0.00372 0.00656 Eigenvalues --- 0.00811 0.00966 0.01428 0.01543 0.01632 Eigenvalues --- 0.01797 0.01877 0.02024 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02168 0.02176 0.02187 Eigenvalues --- 0.02196 0.02204 0.02209 0.02227 0.02233 Eigenvalues --- 0.02250 0.02255 0.02268 0.02293 0.02399 Eigenvalues --- 0.02448 0.02481 0.02958 0.03145 0.04450 Eigenvalues --- 0.04702 0.04893 0.05170 0.05393 0.05556 Eigenvalues --- 0.05601 0.05985 0.06508 0.06740 0.07260 Eigenvalues --- 0.07376 0.08310 0.08883 0.09678 0.12548 Eigenvalues --- 0.14952 0.15286 0.15825 0.15931 0.15983 Eigenvalues --- 0.15990 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16020 0.16118 0.16147 0.16905 0.18774 Eigenvalues --- 0.19148 0.19596 0.21160 0.21851 0.22073 Eigenvalues --- 0.22326 0.22840 0.23069 0.23493 0.23719 Eigenvalues --- 0.24025 0.24312 0.24759 0.24875 0.24911 Eigenvalues --- 0.25072 0.25123 0.25323 0.25860 0.26678 Eigenvalues --- 0.27804 0.29257 0.30086 0.30518 0.31371 Eigenvalues --- 0.32923 0.33391 0.33979 0.34458 0.34532 Eigenvalues --- 0.34612 0.34703 0.34817 0.35130 0.35340 Eigenvalues --- 0.35417 0.35471 0.35488 0.35504 0.35530 Eigenvalues --- 0.35698 0.35997 0.36071 0.36288 0.36570 Eigenvalues --- 0.38728 0.39823 0.41220 0.42223 0.42373 Eigenvalues --- 0.43254 0.44387 0.45406 0.45806 0.46637 Eigenvalues --- 0.46797 0.46940 0.47227 0.47693 0.47891 Eigenvalues --- 0.48080 0.48306 0.49788 0.50437 0.51045 Eigenvalues --- 0.52702 0.53548 0.54491 0.56023 0.59200 Eigenvalues --- 0.63144 0.67047 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.46069651D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44499176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 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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 0.000016 0.000004 NO Predicted change in Energy=-2.918488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976570 6.690078 2 9 0 -2.017280 10.804795 2.789885 3 9 0 2.371024 9.380288 -0.060154 4 8 0 1.086117 8.435276 4.457244 5 7 0 1.114028 11.201021 5.099613 6 7 0 2.097941 10.929556 5.983436 7 7 0 2.721407 12.601927 4.591112 8 7 0 -0.484285 7.381151 6.490647 9 7 0 3.759681 4.203429 11.983762 10 6 0 3.035307 11.794296 5.636916 11 6 0 1.504528 12.195407 4.278950 12 6 0 -0.112851 10.439032 5.104449 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348767 8.336825 4.372330 15 6 0 -1.355672 7.109364 3.451678 16 6 0 -1.468504 7.891448 5.803966 17 6 0 -2.181125 7.280783 8.049670 18 6 0 -0.860603 7.035205 7.770816 19 6 0 2.978824 4.687694 11.271178 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106608 6.377083 10.065288 22 6 0 0.822437 5.801276 10.916240 23 6 0 2.016667 5.281560 10.396188 24 6 0 2.265141 5.349537 9.018671 25 6 0 1.326782 5.924714 8.175829 26 6 0 0.059179 9.650889 2.719801 27 6 0 1.176793 9.302227 1.959866 28 6 0 1.284518 9.731907 0.645657 29 6 0 0.311476 10.509842 0.036800 30 6 0 -0.808047 10.865454 0.782487 31 6 0 -0.913194 10.435047 2.095240 32 1 0 3.978284 11.847494 6.164131 33 1 0 0.877796 12.587143 3.489897 34 1 0 0.930485 8.013151 5.323460 35 1 0 -2.212014 8.965296 4.135443 36 1 0 -2.731214 7.072881 8.956083 37 1 0 -1.014755 6.796961 10.485667 38 1 0 0.635318 5.758332 11.983836 39 1 0 3.189801 4.949169 8.616817 40 1 0 1.514900 5.971637 7.109105 41 1 0 1.957090 8.698102 2.405430 42 1 0 0.430833 10.827310 -0.992942 43 1 0 -1.601443 11.471643 0.359178 44 1 0 -0.937912 11.093210 4.816801 45 1 0 -0.267787 10.114797 6.135103 46 1 0 -0.468120 6.498715 3.631735 47 1 0 -2.243964 6.499157 3.635054 48 1 0 -1.360419 7.415287 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435506 3.911129 5.614116 2.839501 0.000000 6 N 5.901484 5.210507 6.244981 3.094267 1.350156 7 N 7.622753 5.378592 5.668862 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351330 12.707427 13.182722 9.039079 10.166479 10 C 7.187339 5.883310 6.222967 4.058816 2.081342 11 C 6.600488 4.068691 5.244381 3.787537 1.347138 12 C 4.086371 3.019577 5.827838 2.423105 1.444259 13 C 4.035695 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717683 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256625 17 C 1.715563 6.333313 9.534108 4.991317 5.910088 18 C 2.544037 6.352747 8.790160 4.090193 5.328088 19 C 8.191611 11.589319 12.279615 8.003525 9.164557 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728505 10.848155 6.091708 7.029812 22 C 6.076025 9.956749 11.648547 6.980409 7.942004 23 C 6.766862 10.229111 11.236557 6.788439 7.994278 24 C 6.296972 9.321843 9.933943 5.631918 7.136102 25 C 4.981515 8.000396 8.992377 4.493185 6.111284 26 C 5.262791 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172417 30 C 6.920038 2.344263 3.608636 4.795567 4.737568 31 C 5.599669 1.355821 4.067471 3.684480 3.704403 32 H 7.964617 6.958416 6.885645 4.787622 3.123314 33 H 6.800470 3.471058 5.011638 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450496 7.242851 10.613646 6.055385 6.833725 37 H 4.426249 8.734578 11.373276 6.590874 7.275785 38 H 6.774122 10.818124 12.696020 8.001177 8.788888 39 H 7.122377 9.764998 9.777271 5.820693 7.467611 40 H 4.923660 7.381828 7.984367 3.644960 5.616513 41 H 6.563623 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142121 43 H 7.358552 2.554592 4.508891 5.765124 5.469803 44 H 4.161918 2.314435 6.137413 3.360147 2.074141 45 H 3.484463 3.837618 6.773775 2.732957 2.039984 46 H 4.214194 4.653057 5.476700 2.616751 5.173929 47 H 3.468747 4.393657 6.576746 3.938781 5.960585 48 H 4.611253 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165484 11.236728 7.634362 0.000000 10 C 1.321554 1.358127 5.708961 9.921111 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468596 13 C 3.304727 4.413365 2.976946 10.026389 4.294694 14 C 4.604098 5.899600 2.479498 10.055601 5.724805 15 C 5.738564 6.934632 3.173092 10.363772 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991100 8.019415 2.306489 7.761467 7.307828 18 C 5.207080 7.343685 1.378451 6.864029 6.510038 19 C 8.227820 10.359760 6.488553 1.162767 9.069282 20 C 5.596150 7.837633 2.462669 5.394483 6.811159 21 C 6.499736 8.758593 3.732138 4.832547 7.669961 22 C 7.229019 9.479566 4.877438 3.510003 8.287601 23 C 7.167904 9.369276 5.090805 2.592461 8.130438 24 C 6.354308 8.509325 4.251789 3.512689 7.318766 25 C 5.518127 7.705864 2.870716 4.835512 6.619451 26 C 4.054979 4.392936 4.434675 11.366157 4.686266 27 C 4.436872 4.494141 5.194004 11.538958 4.815099 28 C 5.530634 5.086086 6.543594 12.854693 5.677269 29 C 6.223351 5.561146 7.216237 13.942413 6.358489 30 C 5.958083 5.475217 6.695392 13.809971 6.260959 31 C 4.942625 4.912745 5.369343 12.587760 5.475553 32 H 2.100226 2.150186 6.322132 9.609767 1.081661 33 H 3.233278 2.147509 6.161341 12.277527 3.145338 34 H 3.209975 4.980020 1.939929 8.177895 4.338846 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857938 8.908109 3.349940 7.715719 8.158517 37 H 6.858374 9.077572 4.072206 5.636128 8.055231 38 H 8.055162 10.287805 5.836281 3.489896 9.081641 39 H 6.625095 8.659699 4.892243 3.495313 7.467224 40 H 5.117424 7.194212 2.523086 5.650477 6.195348 41 H 4.219165 4.538858 4.937982 10.732934 4.603419 42 H 7.173532 6.291077 8.289605 14.944962 7.188419 43 H 6.753635 6.154173 7.454869 14.720718 7.032644 44 H 3.256412 3.964565 4.097184 10.995535 4.117108 45 H 2.506692 4.183898 2.765159 9.239675 3.738895 46 H 5.634494 6.952890 2.992044 9.638413 6.658673 47 H 6.632909 7.925450 3.468255 10.536368 7.740585 48 H 6.093629 6.953550 4.180959 11.328239 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208044 4.788175 4.820241 3.915466 4.674643 18 C 6.664432 4.388016 4.275552 3.671816 4.348051 19 C 10.364871 8.981363 8.941573 8.924030 9.262663 20 C 7.375876 5.370805 5.290337 4.935094 5.478706 21 C 8.362437 6.411660 6.534245 6.147627 6.770246 22 C 9.241416 7.494028 7.602546 7.346148 7.885108 23 C 9.245764 7.690050 7.640433 7.546367 7.933458 24 C 8.361185 6.846819 6.609644 6.600963 6.870130 25 C 7.385042 5.646679 5.353204 5.238649 5.560266 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667087 28 C 4.395231 4.725833 3.809248 4.771639 4.660696 29 C 4.718087 5.085876 4.353233 5.125937 5.099414 30 C 4.397958 4.398237 3.851348 4.424174 4.640332 31 C 3.703084 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581326 4.878676 5.915734 34 H 4.348768 2.649795 1.923948 2.490864 3.089808 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127568 5.746467 5.879525 4.951718 5.673793 37 H 8.603100 6.560153 6.823090 6.313132 7.049172 38 H 10.077535 8.354320 8.563905 8.277695 8.864933 39 H 8.611921 7.306355 6.952729 7.077463 7.211548 40 H 6.837046 5.160023 4.636971 4.613528 4.786583 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551339 6.133884 5.437070 6.177025 6.063775 43 H 5.053267 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774770 2.452764 2.424660 23 C 6.328225 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761992 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381997 28 C 6.129810 8.534524 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559315 12.931489 9.557758 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616181 11.505551 7.773930 32 H 6.741477 7.896102 7.011019 8.851191 7.099610 33 H 5.736688 7.635836 7.223041 11.285564 8.081094 34 H 2.449662 4.201274 3.186523 7.115456 3.795533 35 H 2.118944 4.261422 4.332147 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829297 2.743826 2.729641 4.584180 2.162435 38 H 6.867826 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780180 4.032261 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284265 9.784110 6.917900 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392241 5.150886 5.019919 9.901032 6.141740 45 H 2.548461 3.918937 3.537072 8.146975 4.487901 46 H 2.767501 4.802517 4.192118 8.574515 5.087112 47 H 2.691467 4.483718 4.393810 9.427052 5.577738 48 H 3.436176 5.707923 5.404756 10.243018 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043722 9.087557 9.047083 7.940004 6.727513 27 C 8.712143 9.622829 9.383106 8.163025 7.075894 28 C 10.095520 11.006737 10.743114 9.501271 8.438009 29 C 10.854725 11.865660 11.728578 10.541326 9.396703 30 C 10.334790 11.445406 11.470925 10.378080 9.144939 31 C 8.979939 10.114063 10.200404 9.159592 7.895198 32 H 7.863254 8.312560 8.054174 7.301144 6.793873 33 H 9.097783 10.059902 10.117580 9.212763 8.157666 34 H 5.122227 6.015252 5.862930 4.746655 3.557335 35 H 6.804016 8.074535 8.405271 7.547486 6.171947 36 H 2.933091 4.252955 5.274951 5.285584 4.288871 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265555 9.061618 8.690715 7.419079 6.433232 42 H 11.932217 12.932246 12.766460 11.558680 10.435733 43 H 11.063347 12.226193 12.334886 11.287935 10.022123 44 H 7.104895 8.264777 8.581047 7.804168 6.566982 45 H 5.426126 6.531028 6.836355 6.118692 4.925851 46 H 6.444849 7.430745 7.308451 6.149016 4.919343 47 H 6.777249 7.931300 8.083839 7.115967 5.805071 48 H 7.833632 8.935936 8.936107 7.821996 6.540057 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495047 7.264915 7.268801 33 H 3.144005 3.636079 4.050617 4.069371 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318026 9.605192 10.031165 9.213569 37 H 8.343076 9.152514 10.522660 11.167954 10.523643 38 H 10.065102 10.645767 12.031835 12.861314 12.395007 39 H 8.165890 8.204651 9.489156 10.621795 10.600091 40 H 5.909485 6.141808 7.481234 8.488877 8.328963 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830111 7.123372 4.804314 3.491885 0.000000 36 H 7.853695 8.695360 8.562198 5.242909 5.204746 37 H 9.145777 8.313482 9.276247 5.649023 6.816190 38 H 11.047800 9.062134 10.901305 7.037893 8.943667 39 H 9.458350 7.363712 9.485216 5.033755 8.086506 40 H 7.138383 6.441035 7.567661 2.774500 5.629791 41 H 3.369232 5.303935 4.179184 3.168276 4.521699 42 H 3.390745 8.052881 4.836594 6.932970 6.062349 43 H 2.135914 8.060528 4.146369 6.558652 4.573264 44 H 2.800122 5.152982 2.699871 3.637907 2.572082 45 H 4.103608 4.586087 3.797627 2.551771 3.016623 46 H 4.248955 7.402227 6.237032 2.666748 3.062500 47 H 4.430938 8.585879 6.843248 3.901285 2.516595 48 H 3.068137 7.892711 5.739320 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315597 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759575 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816826 10.106195 7.359035 5.454695 42 H 11.094025 12.251200 13.933166 11.597927 9.507677 43 H 9.722771 11.168824 13.144493 11.562322 9.247874 44 H 6.042569 7.113347 9.072065 8.320298 6.123843 45 H 4.824900 5.522083 7.348610 6.693095 4.614372 46 H 5.813772 6.882161 8.457146 6.374364 4.037608 47 H 5.374004 6.966387 8.862350 7.533009 5.145519 48 H 6.704006 8.113990 9.926098 8.087150 5.701072 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496108 6.397850 6.060038 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556893 5.136204 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715326892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000002 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000000810 -0.000000562 2 9 0.000000053 -0.000000007 -0.000000048 3 9 0.000000793 0.000001218 0.000000472 4 8 0.000000278 0.000000337 -0.000000027 5 7 -0.000000564 0.000000193 0.000000533 6 7 -0.000000498 0.000000219 0.000000736 7 7 -0.000000551 0.000000485 0.000001133 8 7 0.000000045 -0.000000293 -0.000000414 9 7 -0.000000379 -0.000000370 -0.000000127 10 6 -0.000000559 0.000000581 0.000000851 11 6 -0.000000377 0.000000381 0.000000763 12 6 -0.000000256 -0.000000070 0.000000167 13 6 0.000000033 0.000000170 0.000000014 14 6 0.000000246 -0.000000154 -0.000000363 15 6 0.000000580 0.000000022 -0.000000484 16 6 0.000000078 -0.000000397 -0.000000362 17 6 -0.000000264 -0.000000832 -0.000000691 18 6 -0.000000210 -0.000000559 -0.000000353 19 6 -0.000000243 -0.000000467 -0.000000107 20 6 -0.000000207 -0.000000515 -0.000000364 21 6 -0.000000382 -0.000000841 -0.000000309 22 6 -0.000000427 -0.000000768 -0.000000386 23 6 -0.000000283 -0.000000459 -0.000000165 24 6 0.000000003 -0.000000234 -0.000000078 25 6 0.000000034 -0.000000220 -0.000000296 26 6 0.000000266 0.000000357 0.000000139 27 6 0.000000472 0.000000693 0.000000257 28 6 0.000000559 0.000000948 0.000000339 29 6 0.000000599 0.000000809 0.000000308 30 6 0.000000371 0.000000522 0.000000190 31 6 0.000000193 0.000000344 0.000000064 32 1 -0.000000732 0.000000527 0.000001131 33 1 -0.000000416 0.000000402 0.000000721 34 1 0.000000071 0.000000062 0.000000167 35 1 0.000000145 -0.000000221 -0.000000358 36 1 -0.000000330 -0.000001069 -0.000000771 37 1 -0.000000543 -0.000001044 -0.000000508 38 1 -0.000000618 -0.000000968 -0.000000412 39 1 0.000000116 0.000000040 -0.000000087 40 1 0.000000193 -0.000000029 -0.000000231 41 1 0.000000492 0.000000754 0.000000310 42 1 0.000000682 0.000001019 0.000000380 43 1 0.000000344 0.000000446 0.000000128 44 1 -0.000000372 -0.000000115 0.000000187 45 1 -0.000000393 -0.000000220 0.000000175 46 1 0.000000684 0.000000140 -0.000000449 47 1 0.000000664 -0.000000186 -0.000000753 48 1 0.000000713 0.000000181 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000484 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 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 19 105 DE= -2.36D-11 DEPred=-2.92D-12 R= 8.10D+00 Trust test= 8.10D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 -1 Eigenvalues --- 0.00232 0.00241 0.00300 0.00359 0.00667 Eigenvalues --- 0.00816 0.00966 0.01409 0.01565 0.01637 Eigenvalues --- 0.01797 0.01880 0.02026 0.02063 0.02068 Eigenvalues --- 0.02129 0.02142 0.02170 0.02177 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02250 0.02256 0.02268 0.02290 0.02395 Eigenvalues --- 0.02443 0.02480 0.02961 0.03150 0.04448 Eigenvalues --- 0.04706 0.04867 0.05191 0.05412 0.05558 Eigenvalues --- 0.05604 0.06008 0.06512 0.06764 0.07312 Eigenvalues --- 0.07417 0.08310 0.08883 0.09680 0.12578 Eigenvalues --- 0.15002 0.15338 0.15829 0.15932 0.15981 Eigenvalues --- 0.15996 0.16003 0.16006 0.16011 0.16014 Eigenvalues --- 0.16041 0.16118 0.16146 0.16911 0.18809 Eigenvalues --- 0.19137 0.19783 0.21184 0.21873 0.22063 Eigenvalues --- 0.22331 0.22799 0.23035 0.23486 0.23735 Eigenvalues --- 0.24021 0.24453 0.24824 0.24872 0.24954 Eigenvalues --- 0.25074 0.25151 0.25344 0.25871 0.26672 Eigenvalues --- 0.27876 0.29235 0.30169 0.30560 0.31417 Eigenvalues --- 0.32976 0.33327 0.33904 0.34465 0.34532 Eigenvalues --- 0.34610 0.34708 0.34814 0.35151 0.35340 Eigenvalues --- 0.35417 0.35475 0.35489 0.35504 0.35532 Eigenvalues --- 0.35703 0.35999 0.36088 0.36260 0.36622 Eigenvalues --- 0.38686 0.39850 0.41267 0.42192 0.42420 Eigenvalues --- 0.43272 0.44400 0.45411 0.45828 0.46636 Eigenvalues --- 0.46863 0.46955 0.47311 0.47752 0.47901 Eigenvalues --- 0.48076 0.48320 0.49711 0.50843 0.51324 Eigenvalues --- 0.52764 0.53529 0.54489 0.56027 0.59159 Eigenvalues --- 0.63179 0.67149 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.04990457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32267156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 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1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.437842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017276 10.804808 2.789889 3 9 0 2.371009 9.380269 -0.060162 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114044 11.201011 5.099611 6 7 0 2.097950 10.929542 5.983441 7 7 0 2.721440 12.601895 4.591106 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759695 4.203461 11.983767 10 6 0 3.035327 11.794269 5.636918 11 6 0 1.504558 12.195385 4.278942 12 6 0 -0.112842 10.439033 5.104449 13 6 0 -0.055272 9.197290 4.171209 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355693 7.109375 3.451679 16 6 0 -1.468509 7.891454 5.803970 17 6 0 -2.181134 7.280768 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978835 4.687720 11.271182 20 6 0 0.126609 6.441838 8.683644 21 6 0 -0.106638 6.377027 10.065282 22 6 0 0.822411 5.801227 10.916234 23 6 0 2.016674 5.281578 10.396191 24 6 0 2.265175 5.349613 9.018681 25 6 0 1.326811 5.924782 8.175839 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176783 9.302217 1.959862 28 6 0 1.284508 9.731897 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978303 11.847461 6.164137 33 1 0 0.877834 12.587122 3.489883 34 1 0 0.930478 8.013148 5.323459 35 1 0 -2.212018 8.965312 4.135452 36 1 0 -2.731226 7.072860 8.956077 37 1 0 -1.014812 6.796851 10.485657 38 1 0 0.635268 5.758236 11.983824 39 1 0 3.189860 4.949298 8.616833 40 1 0 1.514952 5.971750 7.109121 41 1 0 1.957077 8.698087 2.405423 42 1 0 0.430826 10.827305 -0.992945 43 1 0 -1.601442 11.471653 0.359181 44 1 0 -0.937898 11.093218 4.816802 45 1 0 -0.267779 10.114799 6.135102 46 1 0 -0.468144 6.498720 3.631729 47 1 0 -2.243988 6.499172 3.635060 48 1 0 -1.360445 7.415300 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435526 3.911132 5.614118 2.839498 0.000000 6 N 5.901498 5.210510 6.244993 3.094270 1.350156 7 N 7.622774 5.378599 5.668859 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707422 13.182716 9.039073 10.166453 10 C 7.187356 5.883316 6.222976 4.058814 2.081342 11 C 6.600511 4.068697 5.244372 3.787527 1.347138 12 C 4.086391 3.019577 5.827838 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401871 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717670 3.812071 5.601633 2.954920 5.055370 16 C 1.739096 4.227702 7.165648 2.938621 4.256626 17 C 1.715562 6.333322 9.534109 4.991321 5.910104 18 C 2.544037 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589315 12.279610 8.003519 9.164534 20 C 3.984007 7.639902 9.493463 4.770418 6.039043 21 C 4.701755 8.728524 10.848171 6.091727 7.029849 22 C 6.076024 9.956763 11.648561 6.980423 7.942028 23 C 6.766863 10.229108 11.236554 6.788435 7.994259 24 C 6.296975 9.321824 9.933921 5.631892 7.136040 25 C 4.981518 8.000377 8.992355 4.493156 6.111222 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645132 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693091 29 C 7.835978 3.617952 2.350964 4.944110 5.172419 30 C 6.920046 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964631 6.958422 6.885660 4.787622 3.123314 33 H 6.800497 3.471065 5.011616 4.268143 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613647 6.055389 6.833744 37 H 4.426247 8.734615 11.373308 6.590910 7.275860 38 H 6.774120 10.818148 12.696043 8.001201 8.788937 39 H 7.122381 9.764965 9.777232 5.820650 7.467515 40 H 4.923666 7.381792 7.984326 3.644901 5.616407 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987968 6.142123 43 H 7.358561 2.554592 4.508891 5.765124 5.469807 44 H 4.161944 2.314435 6.137412 3.360147 2.074142 45 H 3.484485 3.837617 6.773775 2.732958 2.039983 46 H 4.214182 4.653053 5.476694 2.616753 5.173928 47 H 3.468726 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474210 4.883682 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165450 11.236685 7.634363 0.000000 10 C 1.321554 1.358126 5.708948 9.921067 0.000000 11 C 2.204493 1.320416 5.658968 11.327878 2.085245 12 C 2.429163 3.602034 3.377886 10.060016 3.468596 13 C 3.304731 4.413363 2.976943 10.026383 4.294695 14 C 4.604098 5.899598 2.479499 10.055603 5.724804 15 C 5.738567 6.934629 3.173100 10.363786 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991111 8.019431 2.306489 7.761469 7.307839 18 C 5.207078 7.343684 1.378452 6.864030 6.510034 19 C 8.227789 10.359721 6.488553 1.162767 9.069243 20 C 5.596139 7.837621 2.462670 5.394484 6.811145 21 C 6.499772 8.758631 3.732143 4.832546 7.669998 22 C 7.229043 9.479591 4.877442 3.510003 8.287625 23 C 7.167878 9.369245 5.090806 2.592461 8.130405 24 C 6.354232 8.509242 4.251785 3.512689 7.318678 25 C 5.518051 7.705786 2.870711 4.835513 6.619367 26 C 4.054986 4.392936 4.434674 11.366151 4.686272 27 C 4.436882 4.494139 5.194003 11.538952 4.815107 28 C 5.530645 5.086086 6.543594 12.854688 5.677278 29 C 6.223361 5.561149 7.216237 13.942407 6.358499 30 C 5.958090 5.475223 6.695392 13.809965 6.260968 31 C 4.942631 4.912750 5.369342 12.587754 5.475561 32 H 2.100226 2.150186 6.322117 9.609714 1.081661 33 H 3.233277 2.147509 6.161332 12.277498 3.145338 34 H 3.209972 4.980008 1.939926 8.177890 4.338839 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857952 8.908129 3.349940 7.715725 8.158533 37 H 6.858453 9.077657 4.072217 5.636126 8.055314 38 H 8.055212 10.287860 5.836287 3.489895 9.081695 39 H 6.624979 8.659569 4.892236 3.495315 7.467089 40 H 5.117299 7.194084 2.523075 5.650477 6.195212 41 H 4.219176 4.538851 4.937980 10.732928 4.603425 42 H 7.173542 6.291081 8.289605 14.944956 7.188430 43 H 6.753642 6.154181 7.454869 14.720713 7.032653 44 H 3.256411 3.964568 4.097182 10.995523 4.117108 45 H 2.506688 4.183898 2.765153 9.239661 3.738893 46 H 5.634498 6.952883 2.992055 9.638432 6.658673 47 H 6.632910 7.925448 3.468263 10.536385 7.740585 48 H 6.093634 6.953549 4.180967 11.328254 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788192 4.820247 3.915466 4.674636 18 C 6.664434 4.388022 4.275554 3.671817 4.348053 19 C 10.364842 8.981351 8.941568 8.924031 9.262676 20 C 7.375869 5.370805 5.290337 4.935095 5.478712 21 C 8.362474 6.411693 6.534265 6.147634 6.770245 22 C 9.241441 7.494050 7.602561 7.346154 7.885111 23 C 9.245741 7.690040 7.640429 7.546369 7.933470 24 C 8.361116 6.846779 6.609620 6.600959 6.870150 25 C 7.384975 5.646636 5.353179 5.238645 5.560285 26 C 3.315799 2.517402 1.524938 2.537701 2.999464 27 C 3.722364 3.583841 2.533580 3.623594 3.667085 28 C 4.395224 4.725833 3.809248 4.771639 4.660694 29 C 4.718084 5.085876 4.353233 5.125937 5.099411 30 C 4.397959 4.398237 3.851349 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221579 6.626674 7.632719 33 H 1.081136 2.864009 3.581319 4.878673 5.915726 34 H 4.348757 2.649792 1.923947 2.490864 3.089813 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127590 5.746485 5.879532 4.951717 5.673784 37 H 8.603180 6.560217 6.823129 6.313145 7.049165 38 H 10.077587 8.354360 8.563930 8.277704 8.864931 39 H 8.611813 7.306291 6.952690 7.077456 7.211574 40 H 6.836934 5.159946 4.636922 4.613519 4.786614 41 H 3.993237 3.821021 2.723372 3.863664 3.820092 42 H 5.551336 6.133884 5.437070 6.177025 6.063773 43 H 5.053271 5.079350 4.700524 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129811 8.534527 7.914649 11.883448 8.762108 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856556 6.616184 11.505546 7.773930 32 H 6.741474 7.896111 7.011013 8.851143 7.099592 33 H 5.736691 7.635856 7.223045 11.285538 8.081089 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829306 2.743817 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673231 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058285 9.635941 13.949755 10.628322 43 H 6.517762 8.777422 8.669675 13.640837 9.878354 44 H 3.392248 5.150906 5.019927 9.901021 6.141741 45 H 2.548464 3.918956 3.537078 8.146963 4.487900 46 H 2.767501 4.802510 4.192123 8.574533 5.087122 47 H 2.691465 4.483704 4.393809 9.427067 5.577744 48 H 3.436175 5.707916 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043741 9.087571 9.047080 7.939982 6.727490 27 C 8.712161 9.622843 9.383102 8.163002 7.075871 28 C 10.095537 11.006750 10.743110 9.501249 8.437987 29 C 10.854743 11.865674 11.728574 10.541306 9.396683 30 C 10.334808 11.445420 11.470922 10.378060 9.144919 31 C 8.979958 10.114078 10.200401 9.159571 7.895177 32 H 7.863290 8.312582 8.054135 7.301045 6.793782 33 H 9.097820 10.059927 10.117560 9.212701 8.157606 34 H 5.122245 6.015265 5.862927 4.746631 3.557306 35 H 6.804022 8.074539 8.405270 7.547480 6.171941 36 H 2.933084 4.252952 5.274957 5.285596 4.288883 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265572 9.061631 8.690711 7.419055 6.433207 42 H 11.932235 12.932260 12.766457 11.558659 10.435713 43 H 11.063365 12.226208 12.334883 11.287916 10.022104 44 H 7.104928 8.264801 8.581040 7.804132 6.566945 45 H 5.426161 6.531052 6.836346 6.118651 4.925806 46 H 6.444850 7.430749 7.308467 6.149043 4.919370 47 H 6.777237 7.931294 8.083853 7.115998 5.805102 48 H 7.833633 8.935940 8.936119 7.822015 6.540075 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657093 6.495061 7.264928 7.268812 33 H 3.143994 3.636061 4.050598 4.069358 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605195 10.031169 9.213575 37 H 8.343112 9.152548 10.522693 11.167988 10.523678 38 H 10.065126 10.645791 12.031859 12.861338 12.395031 39 H 8.165852 8.204612 9.489117 10.621758 10.600056 40 H 5.909440 6.141762 7.481193 8.488838 8.328925 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323528 3.655205 4.737286 5.442463 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930583 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969701 4.928083 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853702 8.695373 8.562223 5.242913 5.204745 37 H 9.145814 8.313567 9.276325 5.649056 6.816203 38 H 11.047824 9.062190 10.901355 7.037915 8.943674 39 H 9.458315 7.363560 9.485117 5.033717 8.086496 40 H 7.138344 6.440891 7.567559 2.774439 5.629780 41 H 3.369232 5.303945 4.179164 3.168277 4.521699 42 H 3.390745 8.052895 4.836581 6.932971 6.062351 43 H 2.135915 8.060539 4.146368 6.558652 4.573267 44 H 2.800122 5.152982 2.699878 3.637906 2.572082 45 H 4.103608 4.586084 3.797630 2.551768 3.016618 46 H 4.248950 7.402229 6.237019 2.666755 3.062500 47 H 4.430937 8.585879 6.843243 3.901288 2.516596 48 H 3.068133 7.892717 5.739310 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315572 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299513 4.958348 4.303132 0.000000 40 H 4.759592 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816859 10.106219 7.358994 5.454646 42 H 11.094028 12.251234 13.933190 11.597891 9.507640 43 H 9.722778 11.168860 13.144517 11.562288 9.247839 44 H 6.042591 7.113411 9.072106 8.320240 6.123777 45 H 4.824921 5.522153 7.348652 6.693031 4.614293 46 H 5.813764 6.882155 8.457146 6.374399 4.037650 47 H 5.373988 6.966360 8.862335 7.533053 5.145572 48 H 6.703996 8.113986 9.926098 8.087174 5.701098 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768069 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717271052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000022 -0.000012 0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000000739 -0.000000716 2 9 0.000000089 -0.000000044 -0.000000069 3 9 0.000000868 0.000001200 0.000000415 4 8 0.000000344 0.000000211 0.000000018 5 7 -0.000000496 0.000000464 0.000000298 6 7 -0.000000343 0.000000195 0.000000818 7 7 -0.000000672 0.000000620 0.000000934 8 7 -0.000000162 -0.000000255 -0.000000339 9 7 -0.000000304 -0.000000429 -0.000000073 10 6 -0.000000589 0.000000333 0.000001051 11 6 -0.000000589 0.000000260 0.000000855 12 6 -0.000000255 -0.000000303 0.000000115 13 6 -0.000000035 0.000000504 0.000000063 14 6 0.000000166 -0.000000194 -0.000000298 15 6 0.000000611 -0.000000035 -0.000000473 16 6 0.000000178 -0.000000358 -0.000000490 17 6 -0.000000104 -0.000000787 -0.000000764 18 6 0.000000018 -0.000000766 -0.000000110 19 6 -0.000000025 -0.000000597 0.000000118 20 6 -0.000000097 -0.000000547 -0.000000402 21 6 -0.000000496 -0.000000672 -0.000000821 22 6 -0.000000506 -0.000000712 -0.000000235 23 6 -0.000000362 -0.000000406 -0.000000312 24 6 -0.000000169 -0.000000125 -0.000000557 25 6 -0.000000136 -0.000000235 -0.000000109 26 6 0.000000327 0.000000301 0.000000125 27 6 0.000000446 0.000000690 0.000000301 28 6 0.000000465 0.000000959 0.000000480 29 6 0.000000615 0.000000822 0.000000239 30 6 0.000000370 0.000000509 0.000000189 31 6 0.000000174 0.000000375 0.000000147 32 1 -0.000000673 0.000000558 0.000001150 33 1 -0.000000357 0.000000408 0.000000772 34 1 0.000000106 0.000000097 0.000000120 35 1 0.000000130 -0.000000257 -0.000000364 36 1 -0.000000287 -0.000001126 -0.000000688 37 1 -0.000000531 -0.000000976 -0.000000464 38 1 -0.000000577 -0.000000955 -0.000000259 39 1 0.000000131 -0.000000038 -0.000000015 40 1 0.000000143 -0.000000070 -0.000000129 41 1 0.000000488 0.000000784 0.000000290 42 1 0.000000686 0.000001012 0.000000379 43 1 0.000000323 0.000000444 0.000000146 44 1 -0.000000336 -0.000000112 0.000000145 45 1 -0.000000414 -0.000000164 0.000000178 46 1 0.000000654 0.000000158 -0.000000473 47 1 0.000000671 -0.000000174 -0.000000758 48 1 0.000000727 0.000000174 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001200 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000076 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 19 106 DE= -1.14D-11 DEPred=-1.44D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 1 Eigenvalues --- 0.00241 0.00288 0.00330 0.00391 0.00646 Eigenvalues --- 0.00807 0.00968 0.01432 0.01536 0.01633 Eigenvalues --- 0.01797 0.01880 0.02027 0.02064 0.02068 Eigenvalues --- 0.02129 0.02143 0.02169 0.02177 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02227 0.02234 Eigenvalues --- 0.02250 0.02255 0.02267 0.02296 0.02395 Eigenvalues --- 0.02444 0.02480 0.02962 0.03140 0.04432 Eigenvalues --- 0.04694 0.04891 0.05175 0.05402 0.05556 Eigenvalues --- 0.05598 0.05997 0.06511 0.06728 0.07238 Eigenvalues --- 0.07381 0.08311 0.08883 0.09671 0.12553 Eigenvalues --- 0.14975 0.15273 0.15821 0.15929 0.15982 Eigenvalues --- 0.15994 0.16003 0.16006 0.16013 0.16016 Eigenvalues --- 0.16024 0.16116 0.16146 0.16912 0.18786 Eigenvalues --- 0.19170 0.19646 0.21153 0.21825 0.22036 Eigenvalues --- 0.22351 0.22811 0.23060 0.23472 0.23717 Eigenvalues --- 0.24018 0.24243 0.24768 0.24871 0.24920 Eigenvalues --- 0.25069 0.25126 0.25334 0.25859 0.26636 Eigenvalues --- 0.27806 0.29242 0.30115 0.30488 0.31299 Eigenvalues --- 0.32943 0.33384 0.33925 0.34457 0.34533 Eigenvalues --- 0.34611 0.34705 0.34811 0.35100 0.35339 Eigenvalues --- 0.35418 0.35468 0.35486 0.35508 0.35528 Eigenvalues --- 0.35701 0.35997 0.36075 0.36260 0.36585 Eigenvalues --- 0.38650 0.39836 0.41290 0.42321 0.42470 Eigenvalues --- 0.43175 0.44371 0.45322 0.45413 0.46597 Eigenvalues --- 0.46833 0.46941 0.47300 0.47772 0.47872 Eigenvalues --- 0.48072 0.48316 0.49581 0.50716 0.50895 Eigenvalues --- 0.52745 0.53525 0.54492 0.55987 0.59136 Eigenvalues --- 0.63041 0.67049 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.02888492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40716540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13578 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11719 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00001 0.00001 -2.96211 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 0.00000 0.00000 3.11227 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 -0.00000 0.00000 -0.00000 -0.00000 -3.10996 D13 0.04027 0.00000 0.00000 -0.00000 -0.00000 0.04027 D14 -1.57992 -0.00000 0.00000 0.00001 0.00001 -1.57991 D15 2.55659 0.00000 0.00000 0.00001 0.00001 2.55659 D16 0.51625 0.00000 0.00000 0.00001 0.00001 0.51626 D17 1.52252 0.00000 0.00000 0.00001 0.00001 1.52253 D18 -0.62416 0.00000 0.00000 0.00001 0.00001 -0.62415 D19 -2.66450 0.00000 0.00000 0.00001 0.00001 -2.66449 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D21 3.13354 -0.00000 0.00000 0.00000 0.00000 3.13354 D22 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00348 D25 3.13605 -0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12408 -0.00000 0.00000 -0.00001 -0.00001 -3.12408 D28 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D29 3.13949 -0.00000 0.00000 -0.00000 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-3.14080 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00438 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 0.00000 -0.00000 -0.00000 0.01149 D103 -0.00053 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0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.477313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962494 7.976574 6.690079 2 9 0 -2.017280 10.804793 2.789884 3 9 0 2.371026 9.380290 -0.060153 4 8 0 1.086119 8.435279 4.457245 5 7 0 1.114025 11.201025 5.099612 6 7 0 2.097939 10.929563 5.983435 7 7 0 2.721399 12.601937 4.591112 8 7 0 -0.484284 7.381149 6.490646 9 7 0 3.759676 4.203417 11.983762 10 6 0 3.035302 11.794307 5.636916 11 6 0 1.504521 12.195413 4.278951 12 6 0 -0.112852 10.439033 5.104450 13 6 0 -0.055268 9.197291 4.171210 14 6 0 -1.348764 8.336823 4.372329 15 6 0 -1.355665 7.109361 3.451678 16 6 0 -1.468502 7.891448 5.803966 17 6 0 -2.181122 7.280787 8.049672 18 6 0 -0.860601 7.035205 7.770816 19 6 0 2.978820 4.687685 11.271178 20 6 0 0.126613 6.441834 8.683643 21 6 0 -0.106601 6.377095 10.065289 22 6 0 0.822442 5.801286 10.916242 23 6 0 2.016665 5.281554 10.396188 24 6 0 2.265133 5.349517 9.018669 25 6 0 1.326775 5.924697 8.175827 26 6 0 0.059180 9.650890 2.719801 27 6 0 1.176795 9.302228 1.959867 28 6 0 1.284520 9.731909 0.645657 29 6 0 0.311476 10.509841 0.036800 30 6 0 -0.808047 10.865452 0.782487 31 6 0 -0.913193 10.435046 2.095240 32 1 0 3.978279 11.847507 6.164131 33 1 0 0.877788 12.587148 3.489898 34 1 0 0.930487 8.013152 5.323460 35 1 0 -2.212012 8.965292 4.135441 36 1 0 -2.731211 7.072886 8.956085 37 1 0 -1.014741 6.796987 10.485670 38 1 0 0.635328 5.758352 11.983839 39 1 0 3.189787 4.949138 8.616813 40 1 0 1.514888 5.971610 7.109102 41 1 0 1.957092 8.698106 2.405431 42 1 0 0.430833 10.827309 -0.992943 43 1 0 -1.601445 11.471640 0.359177 44 1 0 -0.937915 11.093208 4.816802 45 1 0 -0.267786 10.114797 6.135103 46 1 0 -0.468113 6.498714 3.631738 47 1 0 -2.243958 6.499153 3.635054 48 1 0 -1.360411 7.415284 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909559 0.000000 3 F 8.716793 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435502 3.911127 5.614116 2.839501 0.000000 6 N 5.901481 5.210505 6.244981 3.094267 1.350156 7 N 7.622748 5.378590 5.668866 4.478069 2.191980 8 N 2.556528 5.269446 7.420400 2.777062 4.368183 9 N 9.351330 12.707430 13.182726 9.039082 10.166490 10 C 7.187336 5.883308 6.222968 4.058818 2.081342 11 C 6.600483 4.068689 5.244385 3.787540 1.347138 12 C 4.086366 3.019577 5.827839 2.423104 1.444259 13 C 4.035693 2.888186 4.881068 1.401871 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717687 3.812076 5.601634 2.954917 5.055370 16 C 1.739096 4.227698 7.165648 2.938622 4.256626 17 C 1.715563 6.333311 9.534108 4.991317 5.910086 18 C 2.544037 6.352746 8.790160 4.090193 5.328089 19 C 8.191610 11.589322 12.279618 8.003528 9.164567 20 C 3.984007 7.639901 9.493465 4.770420 6.039053 21 C 4.701756 8.728501 10.848152 6.091704 7.029807 22 C 6.076025 9.956746 11.648546 6.980407 7.942001 23 C 6.766861 10.229113 11.236560 6.788441 7.994286 24 C 6.296971 9.321848 9.933949 5.631925 7.136119 25 C 4.981514 8.000401 8.992383 4.493193 6.111301 26 C 5.262789 2.376571 3.625742 2.356062 3.029706 27 C 6.423860 3.626120 2.347927 2.645132 3.669792 28 C 7.592981 4.080524 1.342497 4.030982 4.693089 29 C 7.835971 3.617952 2.350964 4.944110 5.172416 30 C 6.920036 2.344263 3.608636 4.795567 4.737567 31 C 5.599666 1.355821 4.067471 3.684480 3.704402 32 H 7.964614 6.958414 6.885647 4.787624 3.123314 33 H 6.800464 3.471056 5.011642 4.268159 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200988 35 H 2.840240 2.287402 6.227316 3.355911 4.121971 36 H 2.450496 7.242849 10.613646 6.055385 6.833722 37 H 4.426249 8.734570 11.373269 6.590866 7.275769 38 H 6.774122 10.818119 12.696016 8.001173 8.788881 39 H 7.122376 9.765007 9.777281 5.820705 7.467636 40 H 4.923659 7.381836 7.984377 3.644975 5.616540 41 H 6.563623 4.514596 2.591490 2.244463 3.772795 42 H 8.869621 4.505945 2.593898 5.987968 6.142120 43 H 7.358550 2.554592 4.508891 5.765124 5.469802 44 H 4.161910 2.314435 6.137416 3.360147 2.074141 45 H 3.484458 3.837619 6.773775 2.732956 2.039984 46 H 4.214197 4.653058 5.476701 2.616751 5.173929 47 H 3.468753 4.393658 6.576745 3.938781 5.960586 48 H 4.611256 3.474218 4.883679 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417735 6.414145 0.000000 9 N 9.165497 11.236745 7.634363 0.000000 10 C 1.321554 1.358127 5.708967 9.921128 0.000000 11 C 2.204493 1.320416 5.658983 11.327923 2.085245 12 C 2.429163 3.602034 3.377892 10.060036 3.468597 13 C 3.304728 4.413367 2.976947 10.026392 4.294695 14 C 4.604099 5.899601 2.479497 10.055601 5.724806 15 C 5.738564 6.934634 3.173090 10.363768 6.782667 16 C 4.688481 6.419890 1.304078 8.895240 5.961918 17 C 5.991099 8.019413 2.306490 7.761466 7.307827 18 C 5.207083 7.343687 1.378451 6.864029 6.510041 19 C 8.227832 10.359775 6.488553 1.162767 9.069298 20 C 5.596156 7.837640 2.462669 5.394483 6.811166 21 C 6.499731 8.758588 3.732136 4.832547 7.669956 22 C 7.229018 9.479565 4.877437 3.510004 8.287601 23 C 7.167915 9.369288 5.090805 2.592462 8.130451 24 C 6.354330 8.509349 4.251790 3.512689 7.318792 25 C 5.518148 7.705887 2.870717 4.835513 6.619475 26 C 4.054978 4.392937 4.434676 11.366160 4.686267 27 C 4.436872 4.494144 5.194005 11.538961 4.815101 28 C 5.530633 5.086089 6.543595 12.854697 5.677269 29 C 6.223350 5.561147 7.216238 13.942417 6.358489 30 C 5.958081 5.475217 6.695392 13.809974 6.260958 31 C 4.942624 4.912744 5.369343 12.587763 5.475553 32 H 2.100226 2.150186 6.322138 9.609787 1.081661 33 H 3.233278 2.147509 6.161344 12.277539 3.145338 34 H 3.209979 4.980024 1.939930 8.177898 4.338851 35 H 5.084203 6.145841 3.322882 10.951377 6.147524 36 H 6.857937 8.908106 3.349940 7.715717 8.158515 37 H 6.858359 9.077555 4.072204 5.636129 8.055214 38 H 8.055154 10.287797 5.836280 3.489896 9.081633 39 H 6.625127 8.659734 4.892245 3.495313 7.467261 40 H 5.117457 7.194246 2.523088 5.650477 6.195384 41 H 4.219165 4.538862 4.937983 10.732938 4.603422 42 H 7.173531 6.291078 8.289606 14.944966 7.188419 43 H 6.753633 6.154171 7.454869 14.720722 7.032642 44 H 3.256412 3.964565 4.097185 10.995540 4.117108 45 H 2.506691 4.183897 2.765161 9.239679 3.738895 46 H 5.634495 6.952893 2.992041 9.638408 6.658675 47 H 6.632910 7.925452 3.468253 10.536363 7.740587 48 H 6.093628 6.953551 4.180957 11.328235 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381314 1.554405 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893468 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969394 2.523559 1.504088 2.481461 17 C 7.208041 4.788172 4.820240 3.915467 4.674645 18 C 6.664434 4.388016 4.275552 3.671815 4.348050 19 C 10.364882 8.981368 8.941576 8.924030 9.262659 20 C 7.375881 5.370807 5.290338 4.935093 5.478704 21 C 8.362431 6.411654 6.534242 6.147625 6.770246 22 C 9.241414 7.494024 7.602544 7.346147 7.885107 23 C 9.245774 7.690054 7.640435 7.546367 7.933455 24 C 8.361205 6.846831 6.609650 6.600963 6.870125 25 C 7.385061 5.646690 5.353211 5.238650 5.560260 26 C 3.315804 2.517402 1.524938 2.537701 2.999466 27 C 3.722375 3.583841 2.533580 3.623594 3.667086 28 C 4.395234 4.725834 3.809248 4.771639 4.660696 29 C 4.718088 5.085877 4.353233 5.125936 5.099414 30 C 4.397958 4.398238 3.851349 4.424173 4.640332 31 C 3.703084 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221578 6.626677 7.632718 33 H 1.081136 2.864008 3.581328 4.878676 5.915735 34 H 4.348772 2.649796 1.923948 2.490863 3.089806 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127564 5.746464 5.879524 4.951718 5.673795 37 H 8.603084 6.560140 6.823082 6.313129 7.049173 38 H 10.077528 8.354313 8.563901 8.277694 8.864934 39 H 8.611950 7.306372 6.952739 7.077465 7.211541 40 H 6.837074 5.160042 4.636983 4.613530 4.786575 41 H 3.993252 3.821021 2.723372 3.863664 3.820092 42 H 5.551340 6.133885 5.437070 6.177024 6.063775 43 H 5.053266 5.079350 4.700523 5.098658 5.352891 44 H 2.733063 1.091520 2.188689 2.822058 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063213 4.221516 2.782767 2.168564 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880302 4.242539 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612661 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774770 2.452764 2.424660 23 C 6.328225 5.208117 4.271596 1.429696 2.802027 24 C 5.543983 4.943475 3.764159 2.453807 2.424596 25 C 4.160217 3.763009 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761992 10.309401 6.772739 27 C 4.874935 7.242068 6.561822 10.547124 7.381998 28 C 6.129810 8.534524 7.914648 11.883457 8.762109 29 C 6.579097 8.991438 8.559315 12.931492 9.557759 30 C 5.873343 8.218707 7.969335 12.748248 9.103310 31 C 4.531325 6.856548 6.616181 11.505554 7.773930 32 H 6.741479 7.896102 7.011023 8.851209 7.099618 33 H 5.736688 7.635832 7.223041 11.285574 8.081097 34 H 2.449662 4.201274 3.186523 7.115459 3.795535 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607064 2.939321 37 H 4.829295 2.743828 2.729640 4.584181 2.162435 38 H 6.867826 5.072265 4.649486 2.673232 3.408406 39 H 6.186190 5.882593 4.633900 2.675540 3.408173 40 H 3.780181 4.032258 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784113 6.917901 42 H 7.643606 10.058280 9.635939 13.949763 10.628323 43 H 6.517758 8.777413 8.669671 13.640844 9.878353 44 H 3.392239 5.150880 5.019917 9.901036 6.141739 45 H 2.548461 3.918934 3.537071 8.146979 4.487902 46 H 2.767501 4.802518 4.192117 8.574510 5.087109 47 H 2.691467 4.483721 4.393809 9.427047 5.577736 48 H 3.436176 5.707925 5.404756 10.243015 6.527603 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788630 2.426156 1.401398 0.000000 25 C 2.414395 2.789168 2.412382 1.386265 0.000000 26 C 8.043719 9.087555 9.047085 7.940010 6.727520 27 C 8.712140 9.622828 9.383108 8.163032 7.075901 28 C 10.095517 11.006735 10.743116 9.501278 8.438015 29 C 10.854722 11.865658 11.728580 10.541332 9.396709 30 C 10.334786 11.445404 11.470927 10.378086 9.144944 31 C 8.979936 10.114061 10.200406 9.159597 7.895204 32 H 7.863250 8.312560 8.054190 7.301173 6.793900 33 H 9.097777 10.059899 10.117588 9.212781 8.157682 34 H 5.122224 6.015250 5.862933 4.746662 3.557342 35 H 6.804015 8.074534 8.405272 7.547487 6.171949 36 H 2.933093 4.252956 5.274950 5.285581 4.288869 37 H 1.085241 2.133555 3.390275 3.873608 3.402788 38 H 2.148054 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873346 3.396012 2.143901 1.084200 41 H 8.265552 9.061616 8.690717 7.419086 6.433239 42 H 11.932214 12.932244 12.766462 11.558686 10.435739 43 H 11.063343 12.226191 12.334888 11.287940 10.022128 44 H 7.104887 8.264772 8.581050 7.804177 6.566991 45 H 5.426118 6.531023 6.836358 6.118702 4.925862 46 H 6.444848 7.430743 7.308447 6.149009 4.919336 47 H 6.777250 7.931300 8.083835 7.115959 5.805062 48 H 7.833631 8.935935 8.936104 7.821991 6.540052 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657084 6.495048 7.264914 7.268800 33 H 3.144007 3.636083 4.050621 4.069373 3.624411 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762678 4.041121 4.999202 5.054946 4.101710 36 H 7.302302 8.318025 9.605192 10.031165 9.213568 37 H 8.343068 9.152507 10.522653 11.167946 10.523635 38 H 10.065098 10.645763 12.031832 12.861309 12.395003 39 H 8.165900 8.204662 9.489166 10.621805 10.600100 40 H 5.909496 6.141819 7.481245 8.488887 8.328972 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980162 4.918415 4.974909 4.042826 45 H 3.462138 4.492180 5.717541 6.138478 5.431931 46 H 3.323534 3.655211 4.737293 5.442470 5.225149 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192811 3.930581 4.238960 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969712 4.928099 0.000000 35 H 2.830110 7.123373 4.804313 3.491885 0.000000 36 H 7.853694 8.695359 8.562194 5.242910 5.204746 37 H 9.145769 8.313466 9.276231 5.649016 6.816188 38 H 11.047795 9.062127 10.901297 7.037890 8.943666 39 H 9.458359 7.363754 9.485241 5.033766 8.086509 40 H 7.138392 6.441073 7.567686 2.774515 5.629793 41 H 3.369231 5.303937 4.179189 3.168276 4.521698 42 H 3.390745 8.052880 4.836596 6.932970 6.062347 43 H 2.135914 8.060526 4.146368 6.558652 4.573263 44 H 2.800124 5.152982 2.699871 3.637908 2.572081 45 H 4.103609 4.586087 3.797627 2.551770 3.016625 46 H 4.248956 7.402230 6.237034 2.666745 3.062500 47 H 4.430938 8.585881 6.843248 3.901283 2.516595 48 H 3.068138 7.892711 5.739321 3.759886 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315603 0.000000 38 H 4.714751 2.458862 0.000000 39 H 6.299494 4.958349 4.303133 0.000000 40 H 4.759571 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816819 10.106192 7.359046 5.454708 42 H 11.094024 12.251193 13.933162 11.597937 9.507687 43 H 9.722769 11.168816 13.144488 11.562330 9.247883 44 H 6.042563 7.113331 9.072056 8.320313 6.123859 45 H 4.824896 5.522068 7.348601 6.693111 4.614390 46 H 5.813774 6.882162 8.457146 6.374355 4.037597 47 H 5.374008 6.966392 8.862352 7.532998 5.145506 48 H 6.704008 8.113990 9.926097 8.087144 5.701065 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522599 0.000000 45 H 4.568101 7.197554 6.081200 1.773211 0.000000 46 H 3.496108 6.397852 6.060040 4.768068 4.402616 47 H 4.898590 6.877921 5.989141 4.920124 4.819583 48 H 3.556891 5.136203 4.548400 4.419697 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722043 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2712449454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000024 0.000015 -0.000021 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1614 1398. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000000797 -0.000000496 2 9 0.000000057 -0.000000025 -0.000000058 3 9 0.000000851 0.000001197 0.000000429 4 8 0.000000398 0.000000292 -0.000000168 5 7 -0.000000573 0.000000236 0.000000652 6 7 -0.000000546 0.000000329 0.000000587 7 7 -0.000000292 0.000000616 0.000001183 8 7 -0.000000148 -0.000000198 -0.000000502 9 7 -0.000000457 -0.000000312 -0.000000195 10 6 -0.000000613 0.000000468 0.000000892 11 6 -0.000000589 0.000000068 0.000000832 12 6 -0.000000141 -0.000000137 0.000000137 13 6 -0.000000119 0.000000384 -0.000000040 14 6 0.000000246 -0.000000195 -0.000000464 15 6 0.000000599 0.000000022 -0.000000454 16 6 0.000000501 -0.000000526 -0.000000188 17 6 -0.000000285 -0.000000788 -0.000000735 18 6 -0.000000146 -0.000000554 -0.000000465 19 6 -0.000000211 -0.000000494 -0.000000094 20 6 -0.000000225 -0.000000513 -0.000000292 21 6 -0.000000341 -0.000000889 -0.000000363 22 6 -0.000000284 -0.000000838 -0.000000471 23 6 -0.000000384 -0.000000412 -0.000000112 24 6 0.000000026 -0.000000251 0.000000081 25 6 -0.000000003 -0.000000162 -0.000000319 26 6 0.000000295 0.000000285 0.000000185 27 6 0.000000485 0.000000681 0.000000268 28 6 0.000000445 0.000000993 0.000000427 29 6 0.000000662 0.000000782 0.000000266 30 6 0.000000367 0.000000521 0.000000197 31 6 0.000000159 0.000000409 0.000000092 32 1 -0.000000715 0.000000552 0.000001122 33 1 -0.000000469 0.000000468 0.000000644 34 1 0.000000045 -0.000000011 0.000000331 35 1 0.000000113 -0.000000186 -0.000000351 36 1 -0.000000328 -0.000001067 -0.000000782 37 1 -0.000000540 -0.000001071 -0.000000509 38 1 -0.000000600 -0.000000983 -0.000000457 39 1 0.000000107 0.000000056 -0.000000072 40 1 0.000000191 -0.000000024 -0.000000230 41 1 0.000000497 0.000000754 0.000000299 42 1 0.000000677 0.000001017 0.000000387 43 1 0.000000338 0.000000450 0.000000129 44 1 -0.000000379 -0.000000095 0.000000155 45 1 -0.000000399 -0.000000194 0.000000178 46 1 0.000000679 0.000000148 -0.000000457 47 1 0.000000641 -0.000000199 -0.000000753 48 1 0.000000714 0.000000193 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000068 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 19 107 DE= 7.19D-11 DEPred=-3.48D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 -1 Eigenvalues --- 0.00208 0.00244 0.00301 0.00358 0.00671 Eigenvalues --- 0.00818 0.00968 0.01402 0.01581 0.01635 Eigenvalues --- 0.01797 0.01881 0.02030 0.02064 0.02068 Eigenvalues --- 0.02129 0.02142 0.02170 0.02177 0.02185 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02258 0.02268 0.02295 0.02396 Eigenvalues --- 0.02440 0.02480 0.02961 0.03148 0.04425 Eigenvalues --- 0.04710 0.04859 0.05198 0.05428 0.05558 Eigenvalues --- 0.05605 0.06026 0.06518 0.06782 0.07345 Eigenvalues --- 0.07447 0.08311 0.08893 0.09668 0.12582 Eigenvalues --- 0.15003 0.15346 0.15824 0.15934 0.15981 Eigenvalues --- 0.15997 0.16003 0.16006 0.16011 0.16014 Eigenvalues --- 0.16055 0.16120 0.16152 0.16927 0.18842 Eigenvalues --- 0.19116 0.19829 0.21189 0.21856 0.22028 Eigenvalues --- 0.22291 0.22774 0.23040 0.23493 0.23743 Eigenvalues --- 0.24014 0.24428 0.24827 0.24866 0.24979 Eigenvalues --- 0.25090 0.25166 0.25349 0.25871 0.26636 Eigenvalues --- 0.27928 0.29234 0.30199 0.30609 0.31404 Eigenvalues --- 0.32980 0.33299 0.33846 0.34465 0.34532 Eigenvalues --- 0.34607 0.34707 0.34813 0.35149 0.35340 Eigenvalues --- 0.35418 0.35473 0.35487 0.35511 0.35533 Eigenvalues --- 0.35706 0.35999 0.36125 0.36240 0.36638 Eigenvalues --- 0.38719 0.39823 0.41373 0.42358 0.42499 Eigenvalues --- 0.43263 0.44395 0.45409 0.45561 0.46606 Eigenvalues --- 0.46875 0.46958 0.47289 0.47764 0.47872 Eigenvalues --- 0.48075 0.48338 0.49714 0.50909 0.51316 Eigenvalues --- 0.52747 0.53516 0.54512 0.56037 0.59166 Eigenvalues --- 0.63296 0.67213 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.70381017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53247 0.46753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 -0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 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 0.000022 0.000004 NO Predicted change in Energy=-2.574417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976567 6.690078 2 9 0 -2.017279 10.804799 2.789886 3 9 0 2.371020 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201018 5.099612 6 7 0 2.097945 10.929551 5.983436 7 7 0 2.721417 12.601916 4.591109 8 7 0 -0.484287 7.381154 6.490648 9 7 0 3.759686 4.203438 11.983764 10 6 0 3.035314 11.794286 5.636915 11 6 0 1.504537 12.195400 4.278948 12 6 0 -0.112848 10.439032 5.104449 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348770 8.336828 4.372331 15 6 0 -1.355679 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280779 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978827 4.687702 11.271180 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106619 6.377063 10.065286 22 6 0 0.822427 5.801258 10.916238 23 6 0 2.016669 5.281566 10.396189 24 6 0 2.265153 5.349563 9.018675 25 6 0 1.326792 5.924738 8.175832 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036799 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978291 11.847482 6.164130 33 1 0 0.877806 12.587137 3.489894 34 1 0 0.930482 8.013150 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072876 8.956082 37 1 0 -1.014775 6.796922 10.485664 38 1 0 0.635300 5.758297 11.983832 39 1 0 3.189821 4.949214 8.616823 40 1 0 1.514918 5.971677 7.109111 41 1 0 1.957086 8.698098 2.405428 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359179 44 1 0 -0.937907 11.093212 4.816801 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468128 6.498717 3.631733 47 1 0 -2.243972 6.499161 3.635056 48 1 0 -1.360428 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911130 5.614116 2.839500 0.000000 6 N 5.901488 5.210508 6.244983 3.094267 1.350156 7 N 7.622759 5.378594 5.668859 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368176 9 N 9.351332 12.707426 13.182720 9.039078 10.166472 10 C 7.187344 5.883311 6.222967 4.058814 2.081342 11 C 6.600494 4.068692 5.244378 3.787535 1.347137 12 C 4.086376 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717679 3.812073 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333316 9.534109 4.991318 5.910092 18 C 2.544037 6.352748 8.790160 4.090193 5.328089 19 C 8.191612 11.589318 12.279613 8.003523 9.164551 20 C 3.984007 7.639901 9.493464 4.770419 6.039047 21 C 4.701756 8.728512 10.848161 6.091715 7.029826 22 C 6.076025 9.956754 11.648552 6.980414 7.942013 23 C 6.766863 10.229110 11.236556 6.788438 7.994273 24 C 6.296973 9.321836 9.933935 5.631909 7.136081 25 C 4.981516 8.000389 8.992369 4.493175 6.111262 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920041 2.344263 3.608636 4.795567 4.737569 31 C 5.599671 1.355821 4.067471 3.684480 3.704403 32 H 7.964622 6.958417 6.885647 4.787621 3.123314 33 H 6.800478 3.471060 5.011632 4.268153 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200984 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055386 6.833730 37 H 4.426248 8.734592 11.373287 6.590887 7.275812 38 H 6.774122 10.818133 12.696028 8.001186 8.788906 39 H 7.122379 9.764987 9.777257 5.820678 7.467578 40 H 4.923662 7.381815 7.984352 3.644939 5.616476 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142121 43 H 7.358555 2.554592 4.508891 5.765124 5.469804 44 H 4.161925 2.314435 6.137413 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732958 2.039984 46 H 4.214191 4.653055 5.476698 2.616751 5.173928 47 H 3.468741 4.393657 6.576747 3.938781 5.960585 48 H 4.611249 3.474214 4.883682 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414136 0.000000 9 N 9.165474 11.236716 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921098 0.000000 11 C 2.204493 1.320416 5.658975 11.327901 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304728 4.413364 2.976945 10.026388 4.294694 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173095 10.363776 6.782665 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991103 8.019420 2.306489 7.761468 7.307831 18 C 5.207080 7.343685 1.378451 6.864030 6.510037 19 C 8.227811 10.359749 6.488553 1.162767 9.069271 20 C 5.596147 7.837630 2.462669 5.394484 6.811155 21 C 6.499750 8.758608 3.732140 4.832547 7.669976 22 C 7.229029 9.479577 4.877439 3.510004 8.287612 23 C 7.167896 9.369267 5.090806 2.592462 8.130428 24 C 6.354282 8.509297 4.251787 3.512689 7.318737 25 C 5.518101 7.705838 2.870714 4.835513 6.619422 26 C 4.054980 4.392935 4.434675 11.366155 4.686267 27 C 4.436873 4.494139 5.194004 11.538956 4.815100 28 C 5.530635 5.086084 6.543594 12.854692 5.677269 29 C 6.223353 5.561145 7.216237 13.942411 6.358490 30 C 5.958084 5.475218 6.695392 13.809969 6.260960 31 C 4.942626 4.912745 5.369343 12.587758 5.475555 32 H 2.100226 2.150186 6.322128 9.609752 1.081661 33 H 3.233278 2.147509 6.161338 12.277519 3.145338 34 H 3.209974 4.980016 1.939928 8.177894 4.338844 35 H 5.084201 6.145840 3.322882 10.951376 6.147523 36 H 6.857942 8.908114 3.349940 7.715721 8.158522 37 H 6.858404 9.077603 4.072210 5.636128 8.055262 38 H 8.055181 10.287826 5.836283 3.489896 9.081663 39 H 6.625055 8.659655 4.892241 3.495314 7.467178 40 H 5.117380 7.194167 2.523082 5.650477 6.195300 41 H 4.219167 4.538854 4.937982 10.732933 4.603419 42 H 7.173534 6.291077 8.289605 14.944961 7.188421 43 H 6.753636 6.154174 7.454869 14.720717 7.032646 44 H 3.256412 3.964566 4.097183 10.995532 4.117108 45 H 2.506691 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952887 2.992048 9.638419 6.658672 47 H 6.632909 7.925449 3.468257 10.536374 7.740585 48 H 6.093630 6.953549 4.180961 11.328244 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788180 4.820242 3.915466 4.674641 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364863 8.981360 8.941572 8.924031 9.262667 20 C 7.375874 5.370805 5.290337 4.935094 5.478708 21 C 8.362451 6.411672 6.534252 6.147630 6.770245 22 C 9.241426 7.494036 7.602552 7.346150 7.885109 23 C 9.245758 7.690047 7.640432 7.546368 7.933462 24 C 8.361162 6.846805 6.609636 6.600961 6.870137 25 C 7.385019 5.646664 5.353195 5.238648 5.560272 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397958 4.398237 3.851348 4.424174 4.640332 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626675 7.632716 33 H 1.081136 2.864008 3.581324 4.878675 5.915732 34 H 4.348765 2.649794 1.923948 2.490864 3.089809 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127573 5.746472 5.879527 4.951718 5.673790 37 H 8.603129 6.560176 6.823104 6.313137 7.049169 38 H 10.077555 8.354335 8.563914 8.277699 8.864933 39 H 8.611885 7.306333 6.952715 7.077460 7.211557 40 H 6.837007 5.159995 4.636953 4.613524 4.786593 41 H 3.993244 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053268 5.079350 4.700523 5.098659 5.352890 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453808 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616183 11.505550 7.773930 32 H 6.741476 7.896105 7.011018 8.851177 7.099605 33 H 5.736688 7.635841 7.223042 11.285556 8.081092 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882598 4.633901 2.675541 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784108 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517760 8.777417 8.669673 13.640840 9.878353 44 H 3.392243 5.150891 5.019921 9.901029 6.141740 45 H 2.548461 3.918942 3.537074 8.146971 4.487901 46 H 2.767501 4.802515 4.192120 8.574521 5.087115 47 H 2.691467 4.483713 4.393810 9.427057 5.577740 48 H 3.436175 5.707921 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047082 7.939996 6.727505 27 C 8.712149 9.622834 9.383105 8.163017 7.075886 28 C 10.095526 11.006742 10.743113 9.501263 8.438001 29 C 10.854731 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470925 10.378073 9.144932 31 C 8.979946 10.114069 10.200404 9.159584 7.895191 32 H 7.863269 8.312571 8.054163 7.301110 6.793842 33 H 9.097797 10.059911 10.117574 9.212743 8.157645 34 H 5.122233 6.015256 5.862930 4.746647 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419071 6.433223 42 H 11.932224 12.932251 12.766459 11.558672 10.435726 43 H 11.063353 12.226199 12.334886 11.287928 10.022116 44 H 7.104907 8.264786 8.581045 7.804155 6.566969 45 H 5.426138 6.531036 6.836353 6.118678 4.925835 46 H 6.444850 7.430746 7.308457 6.149025 4.919352 47 H 6.777244 7.931297 8.083844 7.115977 5.805081 48 H 7.833632 8.935937 8.936111 7.822002 6.540063 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657083 6.495049 7.264916 7.268802 33 H 3.144002 3.636074 4.050612 4.069368 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213571 37 H 8.343089 9.152526 10.522672 11.167966 10.523656 38 H 10.065111 10.645775 12.031844 12.861322 12.395016 39 H 8.165877 8.204637 9.489142 10.621782 10.600079 40 H 5.909469 6.141791 7.481219 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969705 4.928093 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853697 8.695365 8.562204 5.242910 5.204745 37 H 9.145791 8.313514 9.276274 5.649034 6.816195 38 H 11.047809 9.062157 10.901323 7.037901 8.943670 39 H 9.458337 7.363660 9.485182 5.033742 8.086503 40 H 7.138369 6.440984 7.567626 2.774478 5.629786 41 H 3.369232 5.303935 4.179179 3.168276 4.521699 42 H 3.390745 8.052883 4.836591 6.932970 6.062350 43 H 2.135914 8.060530 4.146368 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637907 2.572081 45 H 4.103608 4.586087 3.797627 2.551770 3.016621 46 H 4.248953 7.402227 6.237028 2.666750 3.062500 47 H 4.430938 8.585879 6.843247 3.901286 2.516596 48 H 3.068136 7.892712 5.739317 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359021 5.454678 42 H 11.094026 12.251212 13.933175 11.597914 9.507664 43 H 9.722773 11.168837 13.144502 11.562310 9.247861 44 H 6.042575 7.113369 9.072080 8.320278 6.123819 45 H 4.824906 5.522108 7.348625 6.693073 4.614344 46 H 5.813770 6.882159 8.457146 6.374376 4.037622 47 H 5.374000 6.966377 8.862344 7.533024 5.145537 48 H 6.704003 8.113989 9.926098 8.087158 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397848 6.060036 4.768068 4.402617 47 H 4.898591 6.877922 5.989142 4.920125 4.819583 48 H 3.556894 5.136204 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716112738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000095 -0.000000777 -0.000000661 2 9 0.000000053 -0.000000009 -0.000000049 3 9 0.000000786 0.000001221 0.000000477 4 8 0.000000193 0.000000290 0.000000101 5 7 -0.000000421 0.000000271 0.000000493 6 7 -0.000000476 0.000000198 0.000000732 7 7 -0.000000659 0.000000572 0.000000997 8 7 0.000000025 -0.000000325 -0.000000282 9 7 -0.000000295 -0.000000429 -0.000000055 10 6 -0.000000616 0.000000431 0.000000988 11 6 -0.000000426 0.000000402 0.000000741 12 6 -0.000000319 -0.000000054 0.000000215 13 6 0.000000111 0.000000136 0.000000037 14 6 0.000000214 -0.000000145 -0.000000309 15 6 0.000000596 0.000000009 -0.000000506 16 6 0.000000006 -0.000000341 -0.000000447 17 6 -0.000000167 -0.000000856 -0.000000643 18 6 -0.000000115 -0.000000596 -0.000000351 19 6 -0.000000395 -0.000000370 -0.000000227 20 6 -0.000000155 -0.000000535 -0.000000418 21 6 -0.000000390 -0.000000790 -0.000000445 22 6 -0.000000402 -0.000000775 -0.000000325 23 6 -0.000000227 -0.000000479 -0.000000237 24 6 -0.000000062 -0.000000204 -0.000000155 25 6 -0.000000009 -0.000000251 -0.000000174 26 6 0.000000269 0.000000375 0.000000126 27 6 0.000000457 0.000000693 0.000000266 28 6 0.000000595 0.000000919 0.000000352 29 6 0.000000569 0.000000835 0.000000303 30 6 0.000000371 0.000000523 0.000000175 31 6 0.000000215 0.000000310 0.000000088 32 1 -0.000000706 0.000000543 0.000001138 33 1 -0.000000371 0.000000386 0.000000756 34 1 0.000000113 0.000000125 0.000000028 35 1 0.000000148 -0.000000247 -0.000000361 36 1 -0.000000341 -0.000001089 -0.000000742 37 1 -0.000000548 -0.000001017 -0.000000484 38 1 -0.000000610 -0.000000955 -0.000000383 39 1 0.000000081 0.000000024 -0.000000059 40 1 0.000000178 -0.000000052 -0.000000189 41 1 0.000000483 0.000000766 0.000000301 42 1 0.000000682 0.000001019 0.000000375 43 1 0.000000340 0.000000445 0.000000129 44 1 -0.000000345 -0.000000127 0.000000189 45 1 -0.000000395 -0.000000211 0.000000154 46 1 0.000000672 0.000000142 -0.000000451 47 1 0.000000672 -0.000000176 -0.000000751 48 1 0.000000716 0.000000173 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 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 19 108 DE= -9.09D-12 DEPred=-2.57D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 0 Eigenvalues --- 0.00252 0.00260 0.00309 0.00366 0.00647 Eigenvalues --- 0.00811 0.00967 0.01432 0.01554 0.01633 Eigenvalues --- 0.01797 0.01880 0.02028 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02168 0.02177 0.02187 Eigenvalues --- 0.02196 0.02203 0.02208 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02268 0.02298 0.02395 Eigenvalues --- 0.02444 0.02480 0.02961 0.03135 0.04449 Eigenvalues --- 0.04702 0.04869 0.05162 0.05401 0.05549 Eigenvalues --- 0.05601 0.05984 0.06514 0.06731 0.07259 Eigenvalues --- 0.07391 0.08318 0.08896 0.09683 0.12547 Eigenvalues --- 0.14865 0.15278 0.15813 0.15931 0.15982 Eigenvalues --- 0.15995 0.16003 0.16007 0.16012 0.16015 Eigenvalues --- 0.16029 0.16116 0.16152 0.16922 0.18757 Eigenvalues --- 0.19124 0.19607 0.21186 0.21709 0.22060 Eigenvalues --- 0.22324 0.22778 0.23058 0.23468 0.23723 Eigenvalues --- 0.24023 0.24382 0.24759 0.24868 0.24918 Eigenvalues --- 0.25081 0.25124 0.25333 0.25853 0.26726 Eigenvalues --- 0.27902 0.29243 0.30099 0.30507 0.31353 Eigenvalues --- 0.32985 0.33383 0.33799 0.34455 0.34531 Eigenvalues --- 0.34612 0.34703 0.34811 0.35149 0.35339 Eigenvalues --- 0.35418 0.35471 0.35486 0.35512 0.35531 Eigenvalues --- 0.35699 0.35996 0.36086 0.36244 0.36586 Eigenvalues --- 0.38700 0.39794 0.41318 0.42353 0.42441 Eigenvalues --- 0.43242 0.44415 0.45411 0.45702 0.46581 Eigenvalues --- 0.46832 0.46951 0.47161 0.47743 0.47884 Eigenvalues --- 0.48103 0.48323 0.49686 0.50538 0.51111 Eigenvalues --- 0.52815 0.53526 0.54497 0.55986 0.59168 Eigenvalues --- 0.63091 0.67080 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.18532133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51983131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 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-0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.302159D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976570 6.690078 2 9 0 -2.017279 10.804797 2.789885 3 9 0 2.371022 9.380285 -0.060155 4 8 0 1.086116 8.435275 4.457244 5 7 0 1.114030 11.201021 5.099612 6 7 0 2.097943 10.929557 5.983435 7 7 0 2.721410 12.601924 4.591108 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759682 4.203429 11.983763 10 6 0 3.035310 11.794295 5.636913 11 6 0 1.504530 12.195405 4.278947 12 6 0 -0.112849 10.439032 5.104449 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336826 4.372331 15 6 0 -1.355674 7.109365 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181126 7.280783 8.049671 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978824 4.687695 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106613 6.377073 10.065287 22 6 0 0.822432 5.801266 10.916239 23 6 0 2.016667 5.281561 10.396189 24 6 0 2.265146 5.349547 9.018673 25 6 0 1.326786 5.924724 8.175831 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176792 9.302225 1.959866 28 6 0 1.284517 9.731906 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865454 0.782487 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978287 11.847493 6.164128 33 1 0 0.877798 12.587141 3.489894 34 1 0 0.930484 8.013151 5.323460 35 1 0 -2.212014 8.965298 4.135444 36 1 0 -2.731215 7.072881 8.956084 37 1 0 -1.014764 6.796943 10.485666 38 1 0 0.635309 5.758314 11.983834 39 1 0 3.189809 4.949188 8.616820 40 1 0 1.514908 5.971655 7.109108 41 1 0 1.957089 8.698100 2.405430 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601443 11.471643 0.359179 44 1 0 -0.937910 11.093211 4.816802 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468122 6.498716 3.631735 47 1 0 -2.243967 6.499158 3.635056 48 1 0 -1.360422 7.415288 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435508 3.911128 5.614116 2.839501 0.000000 6 N 5.901486 5.210506 6.244981 3.094267 1.350156 7 N 7.622755 5.378591 5.668860 4.478065 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368179 9 N 9.351331 12.707428 13.182722 9.039079 10.166480 10 C 7.187342 5.883309 6.222966 4.058816 2.081342 11 C 6.600489 4.068690 5.244379 3.787537 1.347137 12 C 4.086372 3.019577 5.827838 2.423105 1.444259 13 C 4.035695 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717682 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715563 6.333314 9.534108 4.991318 5.910090 18 C 2.544037 6.352748 8.790161 4.090193 5.328090 19 C 8.191611 11.589320 12.279615 8.003525 9.164558 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728508 10.848158 6.091711 7.029821 22 C 6.076025 9.956752 11.648550 6.980412 7.942011 23 C 6.766862 10.229111 11.236558 6.788439 7.994279 24 C 6.296973 9.321840 9.933940 5.631914 7.136095 25 C 4.981515 8.000393 8.992374 4.493181 6.111277 26 C 5.262791 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835973 3.617952 2.350964 4.944110 5.172416 30 C 6.920039 2.344263 3.608636 4.795567 4.737568 31 C 5.599669 1.355821 4.067471 3.684480 3.704402 32 H 7.964620 6.958415 6.885645 4.787623 3.123314 33 H 6.800472 3.471057 5.011635 4.268155 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833727 37 H 4.426249 8.734585 11.373282 6.590880 7.275799 38 H 6.774122 10.818129 12.696025 8.001182 8.788899 39 H 7.122378 9.764993 9.777265 5.820687 7.467599 40 H 4.923661 7.381822 7.984361 3.644951 5.616498 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142120 43 H 7.358553 2.554592 4.508891 5.765124 5.469802 44 H 4.161919 2.314435 6.137414 3.360147 2.074141 45 H 3.484465 3.837618 6.773775 2.732957 2.039984 46 H 4.214193 4.653056 5.476699 2.616751 5.173929 47 H 3.468745 4.393657 6.576746 3.938781 5.960585 48 H 4.611252 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414140 0.000000 9 N 9.165484 11.236729 7.634363 0.000000 10 C 1.321554 1.358127 5.708962 9.921112 0.000000 11 C 2.204493 1.320416 5.658978 11.327911 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468597 13 C 3.304728 4.413365 2.976946 10.026389 4.294694 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934632 3.173093 10.363773 6.782666 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991103 8.019418 2.306489 7.761468 7.307831 18 C 5.207082 7.343687 1.378451 6.864030 6.510040 19 C 8.227820 10.359761 6.488553 1.162767 9.069284 20 C 5.596152 7.837635 2.462669 5.394483 6.811161 21 C 6.499746 8.758603 3.732139 4.832547 7.669972 22 C 7.229028 9.479575 4.877439 3.510004 8.287611 23 C 7.167905 9.369277 5.090805 2.592462 8.130439 24 C 6.354300 8.509317 4.251788 3.512689 7.318758 25 C 5.518119 7.705856 2.870715 4.835513 6.619442 26 C 4.054979 4.392934 4.434675 11.366157 4.686266 27 C 4.436872 4.494140 5.194005 11.538958 4.815099 28 C 5.530634 5.086084 6.543595 12.854694 5.677268 29 C 6.223351 5.561144 7.216238 13.942413 6.358488 30 C 5.958082 5.475216 6.695392 13.809971 6.260958 31 C 4.942625 4.912743 5.369343 12.587760 5.475553 32 H 2.100226 2.150186 6.322133 9.609768 1.081661 33 H 3.233278 2.147509 6.161340 12.277527 3.145338 34 H 3.209976 4.980020 1.939929 8.177895 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857941 8.908112 3.349940 7.715720 8.158520 37 H 6.858391 9.077589 4.072208 5.636128 8.055248 38 H 8.055175 10.287819 5.836282 3.489896 9.081656 39 H 6.625081 8.659684 4.892242 3.495314 7.467208 40 H 5.117407 7.194195 2.523083 5.650477 6.195330 41 H 4.219166 4.538857 4.937982 10.732934 4.603419 42 H 7.173532 6.291075 8.289606 14.944962 7.188418 43 H 6.753634 6.154171 7.454869 14.720719 7.032643 44 H 3.256412 3.964565 4.097184 10.995535 4.117108 45 H 2.506691 4.183898 2.765159 9.239674 3.738895 46 H 5.634495 6.952889 2.992045 9.638414 6.658674 47 H 6.632910 7.925450 3.468256 10.536369 7.740586 48 H 6.093629 6.953549 4.180960 11.328240 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208046 4.788177 4.820241 3.915466 4.674643 18 C 6.664433 4.388017 4.275553 3.671816 4.348051 19 C 10.364871 8.981363 8.941574 8.924030 9.262664 20 C 7.375878 5.370806 5.290337 4.935094 5.478706 21 C 8.362446 6.411666 6.534249 6.147628 6.770245 22 C 9.241423 7.494033 7.602550 7.346149 7.885108 23 C 9.245765 7.690049 7.640434 7.546368 7.933459 24 C 8.361178 6.846814 6.609641 6.600962 6.870132 25 C 7.385034 5.646673 5.353201 5.238648 5.560268 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099414 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632717 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127570 5.746469 5.879526 4.951718 5.673792 37 H 8.603115 6.560164 6.823097 6.313135 7.049171 38 H 10.077548 8.354328 8.563910 8.277697 8.864932 39 H 8.611908 7.306346 6.952723 7.077461 7.211551 40 H 6.837030 5.160011 4.636963 4.613526 4.786587 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437069 6.177025 6.063775 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883454 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873344 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741478 7.896105 7.011022 8.851192 7.099612 33 H 5.736687 7.635837 7.223042 11.285564 8.081095 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829299 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917900 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392241 5.150887 5.019920 9.901032 6.141739 45 H 2.548461 3.918939 3.537073 8.146974 4.487901 46 H 2.767501 4.802516 4.192119 8.574517 5.087113 47 H 2.691467 4.483716 4.393810 9.427053 5.577738 48 H 3.436176 5.707922 5.404757 10.243020 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047084 7.940001 6.727510 27 C 8.712146 9.622832 9.383106 8.163022 7.075891 28 C 10.095523 11.006740 10.743114 9.501268 8.438006 29 C 10.854729 11.865663 11.728578 10.541324 9.396700 30 C 10.334793 11.445409 11.470926 10.378077 9.144936 31 C 8.979943 10.114066 10.200405 9.159589 7.895195 32 H 7.863266 8.312571 8.054176 7.301135 6.793864 33 H 9.097791 10.059908 10.117580 9.212757 8.157658 34 H 5.122231 6.015254 5.862931 4.746652 3.557331 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265558 9.061621 8.690715 7.419076 6.433228 42 H 11.932221 12.932249 12.766460 11.558677 10.435731 43 H 11.063350 12.226196 12.334887 11.287932 10.022120 44 H 7.104900 8.264782 8.581047 7.804163 6.566976 45 H 5.426132 6.531032 6.836355 6.118686 4.925844 46 H 6.444849 7.430744 7.308452 6.149019 4.919346 47 H 6.777246 7.931298 8.083840 7.115970 5.805074 48 H 7.833632 8.935936 8.936108 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495047 7.264914 7.268800 33 H 3.144003 3.636077 4.050615 4.069368 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213569 37 H 8.343082 9.152520 10.522666 11.167960 10.523649 38 H 10.065107 10.645771 12.031840 12.861318 12.395012 39 H 8.165885 8.204645 9.489150 10.621790 10.600086 40 H 5.909478 6.141800 7.481228 8.488871 8.328957 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969708 4.928095 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853696 8.695364 8.562200 5.242910 5.204745 37 H 9.145784 8.313501 9.276260 5.649028 6.816193 38 H 11.047804 9.062151 10.901316 7.037897 8.943669 39 H 9.458345 7.363695 9.485204 5.033750 8.086505 40 H 7.138376 6.441016 7.567646 2.774490 5.629788 41 H 3.369232 5.303935 4.179183 3.168276 4.521699 42 H 3.390745 8.052880 4.836591 6.932970 6.062349 43 H 2.135914 8.060527 4.146366 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637907 2.572081 45 H 4.103608 4.586087 3.797627 2.551770 3.016623 46 H 4.248954 7.402228 6.237030 2.666748 3.062500 47 H 4.430938 8.585880 6.843246 3.901285 2.516596 48 H 3.068137 7.892711 5.739317 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315593 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816832 10.106200 7.359029 5.454688 42 H 11.094025 12.251206 13.933171 11.597922 9.507671 43 H 9.722771 11.168830 13.144497 11.562317 9.247868 44 H 6.042570 7.113357 9.072072 8.320290 6.123832 45 H 4.824902 5.522095 7.348618 6.693086 4.614359 46 H 5.813771 6.882160 8.457146 6.374368 4.037613 47 H 5.374003 6.966382 8.862346 7.533014 5.145526 48 H 6.704005 8.113989 9.926097 8.087152 5.701075 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397850 6.060038 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819583 48 H 3.556893 5.136204 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715042544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000106 -0.000000787 -0.000000624 2 9 0.000000052 -0.000000008 -0.000000046 3 9 0.000000780 0.000001220 0.000000478 4 8 0.000000216 0.000000313 0.000000047 5 7 -0.000000454 0.000000199 0.000000541 6 7 -0.000000513 0.000000258 0.000000685 7 7 -0.000000576 0.000000556 0.000001024 8 7 0.000000034 -0.000000288 -0.000000348 9 7 -0.000000327 -0.000000404 -0.000000083 10 6 -0.000000599 0.000000444 0.000000977 11 6 -0.000000447 0.000000381 0.000000778 12 6 -0.000000271 -0.000000031 0.000000201 13 6 0.000000085 0.000000135 0.000000039 14 6 0.000000230 -0.000000153 -0.000000331 15 6 0.000000585 0.000000010 -0.000000495 16 6 0.000000045 -0.000000383 -0.000000390 17 6 -0.000000224 -0.000000843 -0.000000652 18 6 -0.000000134 -0.000000585 -0.000000393 19 6 -0.000000430 -0.000000350 -0.000000263 20 6 -0.000000171 -0.000000527 -0.000000399 21 6 -0.000000382 -0.000000830 -0.000000356 22 6 -0.000000347 -0.000000808 -0.000000379 23 6 -0.000000209 -0.000000493 -0.000000177 24 6 -0.000000042 -0.000000214 -0.000000035 25 6 0.000000037 -0.000000240 -0.000000228 26 6 0.000000270 0.000000367 0.000000124 27 6 0.000000453 0.000000693 0.000000272 28 6 0.000000595 0.000000927 0.000000336 29 6 0.000000580 0.000000825 0.000000306 30 6 0.000000366 0.000000525 0.000000187 31 6 0.000000213 0.000000315 0.000000076 32 1 -0.000000709 0.000000542 0.000001132 33 1 -0.000000397 0.000000402 0.000000726 34 1 0.000000094 0.000000105 0.000000083 35 1 0.000000149 -0.000000234 -0.000000360 36 1 -0.000000347 -0.000001083 -0.000000746 37 1 -0.000000558 -0.000001036 -0.000000497 38 1 -0.000000627 -0.000000964 -0.000000413 39 1 0.000000085 0.000000050 -0.000000075 40 1 0.000000184 -0.000000034 -0.000000203 41 1 0.000000483 0.000000761 0.000000306 42 1 0.000000684 0.000001020 0.000000374 43 1 0.000000341 0.000000447 0.000000128 44 1 -0.000000358 -0.000000126 0.000000189 45 1 -0.000000395 -0.000000213 0.000000144 46 1 0.000000674 0.000000145 -0.000000451 47 1 0.000000671 -0.000000181 -0.000000754 48 1 0.000000714 0.000000175 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000483 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 0.000000026 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 19 109 Trust test= 0.00D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00219 0.00250 0.00301 0.00355 0.00661 Eigenvalues --- 0.00818 0.00967 0.01415 0.01573 0.01635 Eigenvalues --- 0.01797 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02234 Eigenvalues --- 0.02250 0.02257 0.02268 0.02295 0.02396 Eigenvalues --- 0.02443 0.02480 0.02961 0.03147 0.04452 Eigenvalues --- 0.04708 0.04860 0.05194 0.05417 0.05558 Eigenvalues --- 0.05606 0.06011 0.06513 0.06770 0.07314 Eigenvalues --- 0.07434 0.08310 0.08896 0.09683 0.12578 Eigenvalues --- 0.15012 0.15353 0.15830 0.15935 0.15982 Eigenvalues --- 0.15996 0.16003 0.16007 0.16011 0.16014 Eigenvalues --- 0.16052 0.16118 0.16148 0.16935 0.18795 Eigenvalues --- 0.19131 0.19791 0.21205 0.21835 0.22051 Eigenvalues --- 0.22348 0.22782 0.23044 0.23494 0.23732 Eigenvalues --- 0.24024 0.24458 0.24838 0.24869 0.24979 Eigenvalues --- 0.25079 0.25163 0.25370 0.25870 0.26690 Eigenvalues --- 0.27942 0.29235 0.30194 0.30602 0.31411 Eigenvalues --- 0.33030 0.33370 0.33865 0.34459 0.34531 Eigenvalues --- 0.34617 0.34706 0.34815 0.35181 0.35339 Eigenvalues --- 0.35418 0.35475 0.35488 0.35510 0.35534 Eigenvalues --- 0.35710 0.35995 0.36096 0.36249 0.36609 Eigenvalues --- 0.38747 0.39814 0.41274 0.42271 0.42474 Eigenvalues --- 0.43302 0.44412 0.45413 0.46076 0.46623 Eigenvalues --- 0.46871 0.46970 0.47249 0.47743 0.47902 Eigenvalues --- 0.48083 0.48337 0.49741 0.50841 0.51516 Eigenvalues --- 0.52757 0.53522 0.54496 0.56031 0.59198 Eigenvalues --- 0.63100 0.67108 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.55815506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18752729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13705 D12 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10996 D13 0.04027 0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57991 -0.00000 0.00000 -0.00001 -0.00001 -1.57992 D15 2.55659 0.00000 0.00000 -0.00001 -0.00001 2.55658 D16 0.51626 -0.00000 0.00000 -0.00001 -0.00001 0.51625 D17 1.52253 -0.00000 0.00000 -0.00001 -0.00001 1.52252 D18 -0.62415 -0.00000 0.00000 -0.00001 -0.00001 -0.62416 D19 -2.66449 -0.00000 0.00000 -0.00001 -0.00001 -2.66450 D20 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D22 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D25 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00001 0.00001 -3.12408 D28 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D29 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D30 0.90231 -0.00000 0.00000 -0.00000 -0.00000 0.90230 D31 3.01946 -0.00000 0.00000 -0.00000 -0.00000 3.01946 D32 -1.15006 -0.00000 0.00000 -0.00000 -0.00000 -1.15006 D33 3.03501 -0.00000 0.00000 -0.00000 -0.00000 3.03500 D34 -1.13102 -0.00000 0.00000 -0.00000 -0.00000 -1.13102 D35 0.98264 -0.00000 0.00000 -0.00000 -0.00000 0.98264 D36 -1.16069 0.00000 0.00000 -0.00000 -0.00000 -1.16069 D37 0.95647 0.00000 0.00000 -0.00000 -0.00000 0.95647 D38 3.07014 0.00000 0.00000 -0.00000 -0.00000 3.07013 D39 -1.04761 0.00000 0.00000 -0.00000 -0.00000 -1.04762 D40 1.08222 -0.00000 0.00000 -0.00000 -0.00000 1.08221 D41 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D42 3.12205 0.00000 0.00000 -0.00000 -0.00000 3.12204 D43 -1.03131 -0.00000 0.00000 -0.00000 -0.00000 -1.03131 D44 1.03235 0.00000 0.00000 -0.00000 -0.00000 1.03235 D45 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01547 D46 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D47 -1.07422 0.00000 0.00000 -0.00000 -0.00000 -1.07422 D48 -0.01719 0.00000 0.00000 0.00000 0.00000 -0.01719 D49 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D50 2.06596 -0.00000 0.00000 0.00000 0.00000 2.06596 D51 -1.05943 -0.00000 0.00000 0.00000 0.00000 -1.05943 D52 -2.11413 0.00000 0.00000 0.00000 0.00000 -2.11413 D53 1.04366 0.00000 0.00000 0.00000 0.00000 1.04367 D54 1.00421 0.00000 0.00000 -0.00000 -0.00000 1.00421 D55 3.10029 0.00000 0.00000 -0.00000 -0.00000 3.10029 D56 -1.09063 0.00000 0.00000 -0.00000 -0.00000 -1.09063 D57 -1.13586 -0.00000 0.00000 -0.00000 -0.00000 -1.13586 D58 0.96022 -0.00000 0.00000 -0.00000 -0.00000 0.96022 D59 3.05249 -0.00000 0.00000 -0.00000 -0.00000 3.05249 D60 3.08271 0.00000 0.00000 -0.00000 -0.00000 3.08271 D61 -1.10440 0.00000 0.00000 -0.00000 -0.00000 -1.10440 D62 0.98787 0.00000 0.00000 -0.00000 -0.00000 0.98787 D63 2.35817 0.00000 0.00000 0.00002 0.00002 2.35819 D64 -0.81068 0.00000 0.00000 0.00001 0.00001 -0.81067 D65 -1.77509 0.00000 0.00000 0.00002 0.00002 -1.77507 D66 1.33924 0.00000 0.00000 0.00001 0.00001 1.33926 D67 0.29785 0.00000 0.00000 0.00002 0.00002 0.29787 D68 -2.87100 0.00000 0.00000 0.00001 0.00001 -2.87099 D69 -0.01276 -0.00000 0.00000 -0.00000 -0.00000 -0.01276 D70 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D71 3.10187 0.00000 0.00000 0.00000 0.00000 3.10187 D72 -0.02317 0.00000 0.00000 0.00000 0.00000 -0.02317 D73 2.86685 0.00000 0.00000 0.00004 0.00004 2.86689 D74 -0.27716 0.00000 0.00000 0.00004 0.00004 -0.27712 D75 -0.29215 0.00000 0.00000 0.00004 0.00004 -0.29211 D76 2.84702 0.00000 0.00000 0.00004 0.00004 2.84707 D77 3.12772 -0.00000 0.00000 0.00000 0.00000 3.12772 D78 -0.03406 0.00000 0.00000 0.00000 0.00000 -0.03405 D79 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D80 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00315 0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D84 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000035 0.000004 NO Predicted change in Energy=-1.153965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976558 6.690076 2 9 0 -2.017275 10.804809 2.789890 3 9 0 2.371008 9.380267 -0.060163 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114045 11.201011 5.099610 6 7 0 2.097952 10.929544 5.983439 7 7 0 2.721440 12.601895 4.591102 8 7 0 -0.484289 7.381162 6.490652 9 7 0 3.759694 4.203459 11.983767 10 6 0 3.035329 11.794270 5.636915 11 6 0 1.504558 12.195385 4.278940 12 6 0 -0.112841 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171209 14 6 0 -1.348774 8.336834 4.372335 15 6 0 -1.355693 7.109375 3.451680 16 6 0 -1.468509 7.891455 5.803970 17 6 0 -2.181134 7.280769 8.049667 18 6 0 -0.860608 7.035204 7.770818 19 6 0 2.978834 4.687719 11.271182 20 6 0 0.126609 6.441838 8.683645 21 6 0 -0.106641 6.377021 10.065282 22 6 0 0.822407 5.801221 10.916234 23 6 0 2.016673 5.281577 10.396192 24 6 0 2.265177 5.349618 9.018683 25 6 0 1.326813 5.924787 8.175840 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176783 9.302216 1.959861 28 6 0 1.284508 9.731895 0.645651 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782489 31 6 0 -0.913194 10.435053 2.095242 32 1 0 3.978304 11.847462 6.164133 33 1 0 0.877833 12.587121 3.489881 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212017 8.965312 4.135453 36 1 0 -2.731226 7.072861 8.956077 37 1 0 -1.014817 6.796841 10.485657 38 1 0 0.635263 5.758226 11.983823 39 1 0 3.189864 4.949306 8.616835 40 1 0 1.514956 5.971759 7.109123 41 1 0 1.957077 8.698086 2.405423 42 1 0 0.430825 10.827304 -0.992945 43 1 0 -1.601442 11.471653 0.359182 44 1 0 -0.937897 11.093218 4.816802 45 1 0 -0.267777 10.114800 6.135102 46 1 0 -0.468144 6.498720 3.631730 47 1 0 -2.243989 6.499173 3.635061 48 1 0 -1.360446 7.415300 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790712 0.000000 5 N 5.435527 3.911131 5.614118 2.839498 0.000000 6 N 5.901500 5.210509 6.244993 3.094271 1.350156 7 N 7.622775 5.378597 5.668858 4.478057 2.191980 8 N 2.556527 5.269445 7.420399 2.777059 4.368171 9 N 9.351332 12.707422 13.182717 9.039074 10.166455 10 C 7.187357 5.883315 6.222976 4.058814 2.081342 11 C 6.600512 4.068695 5.244372 3.787527 1.347138 12 C 4.086391 3.019576 5.827839 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401871 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717670 3.812072 5.601633 2.954920 5.055370 16 C 1.739096 4.227701 7.165648 2.938621 4.256627 17 C 1.715562 6.333322 9.534109 4.991321 5.910105 18 C 2.544038 6.352751 8.790161 4.090195 5.328092 19 C 8.191613 11.589315 12.279611 8.003520 9.164536 20 C 3.984007 7.639902 9.493464 4.770419 6.039044 21 C 4.701755 8.728525 10.848173 6.091729 7.029854 22 C 6.076024 9.956764 11.648563 6.980425 7.942034 23 C 6.766864 10.229108 11.236555 6.788435 7.994261 24 C 6.296975 9.321822 9.933920 5.631891 7.136038 25 C 4.981518 8.000375 8.992354 4.493155 6.111219 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645132 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599677 1.355821 4.067471 3.684480 3.704405 32 H 7.964633 6.958420 6.885659 4.787622 3.123314 33 H 6.800497 3.471063 5.011616 4.268143 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055390 6.833745 37 H 4.426247 8.734618 11.373311 6.590914 7.275869 38 H 6.774120 10.818150 12.696047 8.001204 8.788944 39 H 7.122381 9.764963 9.777230 5.820648 7.467510 40 H 4.923667 7.381789 7.984323 3.644897 5.616400 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987968 6.142123 43 H 7.358561 2.554592 4.508891 5.765124 5.469806 44 H 4.161944 2.314435 6.137413 3.360147 2.074142 45 H 3.484486 3.837617 6.773775 2.732957 2.039983 46 H 4.214182 4.653053 5.476693 2.616753 5.173928 47 H 3.468725 4.393656 6.576745 3.938782 5.960585 48 H 4.611240 3.474211 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414128 0.000000 9 N 9.165453 11.236689 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921071 0.000000 11 C 2.204493 1.320416 5.658969 11.327880 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304731 4.413363 2.976944 10.026384 4.294695 14 C 4.604098 5.899597 2.479499 10.055603 5.724804 15 C 5.738567 6.934629 3.173100 10.363785 6.782666 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991113 8.019432 2.306489 7.761469 7.307842 18 C 5.207080 7.343686 1.378452 6.864030 6.510037 19 C 8.227792 10.359725 6.488553 1.162767 9.069247 20 C 5.596141 7.837624 2.462669 5.394484 6.811148 21 C 6.499779 8.758638 3.732143 4.832546 7.670006 22 C 7.229050 9.479598 4.877442 3.510003 8.287633 23 C 7.167881 9.369248 5.090806 2.592461 8.130408 24 C 6.354230 8.509240 4.251784 3.512689 7.318677 25 C 5.518049 7.705784 2.870710 4.835513 6.619365 26 C 4.054986 4.392935 4.434674 11.366152 4.686271 27 C 4.436882 4.494138 5.194003 11.538953 4.815106 28 C 5.530645 5.086084 6.543594 12.854689 5.677277 29 C 6.223361 5.561147 7.216237 13.942408 6.358498 30 C 5.958090 5.475221 6.695392 13.809965 6.260966 31 C 4.942631 4.912748 5.369342 12.587754 5.475559 32 H 2.100226 2.150186 6.322119 9.609720 1.081661 33 H 3.233278 2.147509 6.161332 12.277500 3.145338 34 H 3.209973 4.980008 1.939926 8.177891 4.338839 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857954 8.908131 3.349940 7.715725 8.158535 37 H 6.858464 9.077668 4.072218 5.636126 8.055326 38 H 8.055222 10.287870 5.836287 3.489895 9.081706 39 H 6.624974 8.659564 4.892236 3.495315 7.467083 40 H 5.117292 7.194077 2.523074 5.650476 6.195205 41 H 4.219176 4.538851 4.937981 10.732929 4.603425 42 H 7.173542 6.291079 8.289605 14.944957 7.188428 43 H 6.753641 6.154178 7.454869 14.720713 7.032652 44 H 3.256411 3.964568 4.097182 10.995523 4.117108 45 H 2.506688 4.183898 2.765153 9.239662 3.738893 46 H 5.634499 6.952883 2.992056 9.638431 6.658673 47 H 6.632911 7.925447 3.468263 10.536384 7.740585 48 H 6.093635 6.953548 4.180967 11.328254 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969398 2.523560 1.504088 2.481460 17 C 7.208063 4.788192 4.820247 3.915466 4.674636 18 C 6.664435 4.388022 4.275555 3.671817 4.348053 19 C 10.364844 8.981352 8.941568 8.924031 9.262675 20 C 7.375871 5.370805 5.290337 4.935095 5.478712 21 C 8.362480 6.411696 6.534267 6.147635 6.770244 22 C 9.241447 7.494054 7.602563 7.346154 7.885110 23 C 9.245743 7.690041 7.640430 7.546369 7.933470 24 C 8.361114 6.846777 6.609619 6.600959 6.870150 25 C 7.384973 5.646634 5.353177 5.238644 5.560286 26 C 3.315798 2.517402 1.524938 2.537701 2.999464 27 C 3.722363 3.583841 2.533580 3.623593 3.667085 28 C 4.395224 4.725833 3.809248 4.771639 4.660694 29 C 4.718083 5.085876 4.353233 5.125937 5.099411 30 C 4.397957 4.398237 3.851349 4.424174 4.640329 31 C 3.703084 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221579 6.626675 7.632719 33 H 1.081136 2.864009 3.581319 4.878672 5.915725 34 H 4.348757 2.649792 1.923947 2.490864 3.089813 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127591 5.746486 5.879532 4.951717 5.673783 37 H 8.603189 6.560223 6.823132 6.313146 7.049164 38 H 10.077595 8.354365 8.563933 8.277704 8.864930 39 H 8.611809 7.306286 6.952687 7.077455 7.211575 40 H 6.836927 5.159941 4.636918 4.613518 4.786616 41 H 3.993237 3.821021 2.723372 3.863664 3.820092 42 H 5.551335 6.133884 5.437070 6.177025 6.063772 43 H 5.053269 5.079350 4.700524 5.098659 5.352888 44 H 2.733067 1.091520 2.188689 2.822060 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883449 8.762108 29 C 6.579098 8.991442 8.559317 12.931485 9.557759 30 C 5.873345 8.218713 7.969339 12.748240 9.103311 31 C 4.531328 6.856556 6.616185 11.505547 7.773931 32 H 6.741475 7.896114 7.011016 8.851148 7.099596 33 H 5.736690 7.635857 7.223046 11.285540 8.081090 34 H 2.449661 4.201277 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584178 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284266 9.784105 6.917899 42 H 7.643608 10.058284 9.635942 13.949755 10.628323 43 H 6.517761 8.777421 8.669675 13.640837 9.878354 44 H 3.392247 5.150906 5.019927 9.901022 6.141741 45 H 2.548464 3.918957 3.537079 8.146963 4.487901 46 H 2.767502 4.802510 4.192123 8.574532 5.087122 47 H 2.691465 4.483703 4.393809 9.427066 5.577743 48 H 3.436175 5.707916 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043743 9.087573 9.047080 7.939981 6.727489 27 C 8.712163 9.622845 9.383103 8.163001 7.075869 28 C 10.095539 11.006753 10.743111 9.501249 8.437986 29 C 10.854745 11.865676 11.728575 10.541305 9.396682 30 C 10.334810 11.445422 11.470923 10.378059 9.144917 31 C 8.979960 10.114079 10.200401 9.159570 7.895176 32 H 7.863299 8.312592 8.054140 7.301044 6.793780 33 H 9.097825 10.059932 10.117561 9.212699 8.157603 34 H 5.122247 6.015267 5.862928 4.746630 3.557305 35 H 6.804023 8.074540 8.405270 7.547479 6.171940 36 H 2.933083 4.252951 5.274957 5.285597 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265574 9.061634 8.690712 7.419055 6.433206 42 H 11.932237 12.932262 12.766457 11.558658 10.435712 43 H 11.063367 12.226209 12.334884 11.287914 10.022103 44 H 7.104931 8.264803 8.581040 7.804129 6.566942 45 H 5.426165 6.531055 6.836346 6.118648 4.925803 46 H 6.444849 7.430748 7.308467 6.149044 4.919371 47 H 6.777235 7.931292 8.083852 7.115998 5.805103 48 H 7.833633 8.935939 8.936119 7.822015 6.540075 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657093 6.495060 7.264927 7.268810 33 H 3.143993 3.636060 4.050598 4.069357 3.624403 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302309 8.318028 9.605194 10.031169 9.213574 37 H 8.343115 9.152552 10.522697 11.167992 10.523682 38 H 10.065129 10.645794 12.031862 12.861341 12.395034 39 H 8.165850 8.204609 9.489115 10.621756 10.600054 40 H 5.909437 6.141759 7.481190 8.488835 8.328922 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127970 4.160726 0.000000 34 H 4.436905 4.969702 4.928083 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853702 8.695376 8.562224 5.242913 5.204745 37 H 9.145817 8.313580 9.276333 5.649059 6.816205 38 H 11.047826 9.062203 10.901363 7.037918 8.943675 39 H 9.458312 7.363555 9.485112 5.033714 8.086495 40 H 7.138341 6.440884 7.567553 2.774434 5.629778 41 H 3.369232 5.303945 4.179164 3.168277 4.521699 42 H 3.390745 8.052894 4.836580 6.932971 6.062351 43 H 2.135915 8.060537 4.146366 6.558652 4.573267 44 H 2.800122 5.152982 2.699878 3.637906 2.572081 45 H 4.103608 4.586084 3.797630 2.551768 3.016619 46 H 4.248950 7.402230 6.237019 2.666755 3.062500 47 H 4.430937 8.585880 6.843242 3.901288 2.516597 48 H 3.068134 7.892717 5.739309 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315569 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816863 10.106222 7.358991 5.454643 42 H 11.094028 12.251237 13.933193 11.597889 9.507637 43 H 9.722777 11.168863 13.144519 11.562286 9.247837 44 H 6.042591 7.113416 9.072110 8.320235 6.123771 45 H 4.824922 5.522159 7.348657 6.693026 4.614287 46 H 5.813764 6.882154 8.457145 6.374400 4.037652 47 H 5.373987 6.966357 8.862332 7.533054 5.145575 48 H 6.703996 8.113986 9.926097 8.087175 5.701099 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402618 47 H 4.898589 6.877920 5.989141 4.920126 4.819582 48 H 3.556895 5.136201 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717147723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000020 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2522 512. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000235 -0.000000777 -0.000000615 2 9 0.000000050 -0.000000029 -0.000000055 3 9 0.000000844 0.000001205 0.000000430 4 8 0.000000316 0.000000231 0.000000000 5 7 -0.000000583 0.000000280 0.000000442 6 7 -0.000000403 0.000000239 0.000000711 7 7 -0.000000523 0.000000592 0.000001073 8 7 -0.000000111 -0.000000232 -0.000000463 9 7 -0.000000402 -0.000000375 -0.000000151 10 6 -0.000000611 0.000000444 0.000000927 11 6 -0.000000499 0.000000250 0.000000895 12 6 -0.000000193 -0.000000259 0.000000134 13 6 -0.000000047 0.000000509 0.000000072 14 6 0.000000205 -0.000000181 -0.000000352 15 6 0.000000626 -0.000000020 -0.000000475 16 6 0.000000309 -0.000000428 -0.000000357 17 6 -0.000000274 -0.000000778 -0.000000692 18 6 -0.000000137 -0.000000617 -0.000000383 19 6 -0.000000153 -0.000000498 -0.000000039 20 6 -0.000000193 -0.000000542 -0.000000210 21 6 -0.000000412 -0.000000756 -0.000000490 22 6 -0.000000316 -0.000000798 -0.000000395 23 6 -0.000000391 -0.000000420 -0.000000119 24 6 -0.000000082 -0.000000204 -0.000000208 25 6 0.000000052 -0.000000300 -0.000000279 26 6 0.000000314 0.000000296 0.000000156 27 6 0.000000465 0.000000684 0.000000265 28 6 0.000000477 0.000000961 0.000000446 29 6 0.000000611 0.000000820 0.000000256 30 6 0.000000388 0.000000508 0.000000167 31 6 0.000000190 0.000000375 0.000000113 32 1 -0.000000714 0.000000552 0.000001131 33 1 -0.000000413 0.000000437 0.000000694 34 1 0.000000094 0.000000079 0.000000148 35 1 0.000000112 -0.000000244 -0.000000373 36 1 -0.000000263 -0.000001127 -0.000000726 37 1 -0.000000536 -0.000000986 -0.000000519 38 1 -0.000000594 -0.000000953 -0.000000379 39 1 0.000000115 -0.000000001 -0.000000057 40 1 0.000000137 -0.000000033 -0.000000216 41 1 0.000000504 0.000000772 0.000000300 42 1 0.000000685 0.000001011 0.000000386 43 1 0.000000323 0.000000445 0.000000150 44 1 -0.000000347 -0.000000112 0.000000134 45 1 -0.000000425 -0.000000174 0.000000187 46 1 0.000000659 0.000000152 -0.000000467 47 1 0.000000652 -0.000000183 -0.000000750 48 1 0.000000727 0.000000179 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000487 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 0.000000042 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 19 110 DE= -3.18D-11 DEPred=-1.15D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00242 0.00267 0.00308 0.00364 0.00648 Eigenvalues --- 0.00808 0.00967 0.01427 0.01558 0.01631 Eigenvalues --- 0.01797 0.01880 0.02028 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02170 0.02177 0.02187 Eigenvalues --- 0.02196 0.02203 0.02209 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02268 0.02297 0.02396 Eigenvalues --- 0.02443 0.02480 0.02962 0.03140 0.04445 Eigenvalues --- 0.04702 0.04873 0.05186 0.05413 0.05557 Eigenvalues --- 0.05601 0.06010 0.06518 0.06751 0.07265 Eigenvalues --- 0.07406 0.08313 0.08900 0.09677 0.12558 Eigenvalues --- 0.15035 0.15339 0.15816 0.15932 0.15982 Eigenvalues --- 0.15996 0.16003 0.16007 0.16012 0.16014 Eigenvalues --- 0.16046 0.16118 0.16147 0.16933 0.18801 Eigenvalues --- 0.19136 0.19678 0.21212 0.21859 0.22054 Eigenvalues --- 0.22348 0.22835 0.23056 0.23481 0.23732 Eigenvalues --- 0.24021 0.24276 0.24786 0.24870 0.24945 Eigenvalues --- 0.25079 0.25136 0.25342 0.25858 0.26651 Eigenvalues --- 0.27956 0.29254 0.30141 0.30584 0.31364 Eigenvalues --- 0.32977 0.33346 0.33856 0.34460 0.34531 Eigenvalues --- 0.34613 0.34701 0.34815 0.35137 0.35340 Eigenvalues --- 0.35418 0.35472 0.35487 0.35508 0.35531 Eigenvalues --- 0.35702 0.35997 0.36102 0.36242 0.36635 Eigenvalues --- 0.38752 0.39798 0.41252 0.42222 0.42471 Eigenvalues --- 0.43279 0.44412 0.45412 0.45804 0.46591 Eigenvalues --- 0.46852 0.46950 0.47276 0.47730 0.47898 Eigenvalues --- 0.48089 0.48328 0.49638 0.50837 0.51148 Eigenvalues --- 0.52757 0.53518 0.54499 0.56013 0.59171 Eigenvalues --- 0.63118 0.67040 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.14858408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42431241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96211 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 0.00000 0.00000 -0.00410 D11 -3.13705 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0.00000 0.00000 -3.14080 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11529 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000035 0.000004 NO Predicted change in Energy=-1.542377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976568 6.690078 2 9 0 -2.017279 10.804798 2.789886 3 9 0 2.371021 9.380284 -0.060155 4 8 0 1.086117 8.435276 4.457244 5 7 0 1.114030 11.201021 5.099612 6 7 0 2.097943 10.929556 5.983435 7 7 0 2.721411 12.601924 4.591109 8 7 0 -0.484285 7.381153 6.490648 9 7 0 3.759682 4.203430 11.983763 10 6 0 3.035311 11.794294 5.636914 11 6 0 1.504531 12.195405 4.278949 12 6 0 -0.112849 10.439033 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336826 4.372331 15 6 0 -1.355674 7.109365 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181126 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978824 4.687696 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106613 6.377074 10.065287 22 6 0 0.822432 5.801267 10.916239 23 6 0 2.016667 5.281562 10.396189 24 6 0 2.265146 5.349547 9.018673 25 6 0 1.326786 5.924724 8.175831 26 6 0 0.059178 9.650890 2.719801 27 6 0 1.176791 9.302225 1.959866 28 6 0 1.284517 9.731905 0.645656 29 6 0 0.311474 10.509840 0.036799 30 6 0 -0.808048 10.865454 0.782487 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978288 11.847491 6.164129 33 1 0 0.877799 12.587142 3.489895 34 1 0 0.930484 8.013151 5.323460 35 1 0 -2.212014 8.965298 4.135444 36 1 0 -2.731215 7.072878 8.956083 37 1 0 -1.014764 6.796944 10.485666 38 1 0 0.635309 5.758315 11.983834 39 1 0 3.189810 4.949188 8.616820 40 1 0 1.514908 5.971654 7.109108 41 1 0 1.957088 8.698100 2.405429 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601444 11.471644 0.359179 44 1 0 -0.937910 11.093211 4.816802 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468122 6.498716 3.631735 47 1 0 -2.243967 6.499159 3.635055 48 1 0 -1.360421 7.415289 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435509 3.911128 5.614117 2.839500 0.000000 6 N 5.901487 5.210506 6.244982 3.094267 1.350156 7 N 7.622756 5.378591 5.668862 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182722 9.039079 10.166479 10 C 7.187343 5.883309 6.222968 4.058815 2.081342 11 C 6.600491 4.068690 5.244381 3.787537 1.347138 12 C 4.086373 3.019576 5.827839 2.423104 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717682 3.812075 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333314 9.534108 4.991318 5.910091 18 C 2.544037 6.352748 8.790160 4.090193 5.328090 19 C 8.191611 11.589319 12.279615 8.003525 9.164557 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728508 10.848158 6.091711 7.029820 22 C 6.076025 9.956751 11.648550 6.980412 7.942010 23 C 6.766862 10.229111 11.236558 6.788439 7.994278 24 C 6.296973 9.321840 9.933940 5.631915 7.136095 25 C 4.981515 8.000394 8.992374 4.493181 6.111276 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669792 28 C 7.592982 4.080524 1.342497 4.030982 4.693090 29 C 7.835973 3.617952 2.350964 4.944110 5.172417 30 C 6.920039 2.344263 3.608636 4.795567 4.737568 31 C 5.599670 1.355821 4.067471 3.684480 3.704402 32 H 7.964620 6.958415 6.885647 4.787622 3.123314 33 H 6.800473 3.471057 5.011637 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833728 37 H 4.426249 8.734584 11.373281 6.590880 7.275798 38 H 6.774122 10.818128 12.696024 8.001181 8.788898 39 H 7.122378 9.764994 9.777266 5.820688 7.467599 40 H 4.923661 7.381822 7.984361 3.644952 5.616498 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505945 2.593898 5.987968 6.142121 43 H 7.358553 2.554592 4.508891 5.765124 5.469803 44 H 4.161921 2.314435 6.137414 3.360147 2.074141 45 H 3.484466 3.837618 6.773775 2.732957 2.039984 46 H 4.214193 4.653057 5.476698 2.616751 5.173929 47 H 3.468745 4.393658 6.576745 3.938781 5.960585 48 H 4.611251 3.474216 4.883679 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165483 11.236727 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921110 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304728 4.413365 2.976946 10.026389 4.294694 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934632 3.173093 10.363773 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991103 8.019419 2.306489 7.761467 7.307831 18 C 5.207082 7.343686 1.378451 6.864029 6.510040 19 C 8.227819 10.359759 6.488553 1.162767 9.069282 20 C 5.596151 7.837634 2.462670 5.394483 6.811160 21 C 6.499744 8.758602 3.732139 4.832547 7.669970 22 C 7.229027 9.479574 4.877439 3.510003 8.287609 23 C 7.167904 9.369276 5.090806 2.592462 8.130438 24 C 6.354299 8.509316 4.251788 3.512689 7.318757 25 C 5.518118 7.705856 2.870715 4.835513 6.619441 26 C 4.054979 4.392935 4.434675 11.366157 4.686266 27 C 4.436873 4.494141 5.194004 11.538958 4.815100 28 C 5.530635 5.086086 6.543594 12.854694 5.677269 29 C 6.223352 5.561146 7.216237 13.942413 6.358490 30 C 5.958083 5.475217 6.695392 13.809971 6.260959 31 C 4.942625 4.912744 5.369343 12.587760 5.475553 32 H 2.100226 2.150186 6.322132 9.609766 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209976 4.980019 1.939928 8.177895 4.338846 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857942 8.908113 3.349940 7.715719 8.158521 37 H 6.858389 9.077587 4.072208 5.636128 8.055247 38 H 8.055173 10.287817 5.836282 3.489896 9.081654 39 H 6.625080 8.659683 4.892242 3.495313 7.467207 40 H 5.117407 7.194195 2.523084 5.650477 6.195330 41 H 4.219166 4.538858 4.937982 10.732935 4.603420 42 H 7.173533 6.291078 8.289605 14.944963 7.188420 43 H 6.753635 6.154172 7.454869 14.720719 7.032644 44 H 3.256412 3.964565 4.097184 10.995535 4.117108 45 H 2.506691 4.183898 2.765158 9.239674 3.738895 46 H 5.634494 6.952889 2.992045 9.638414 6.658673 47 H 6.632910 7.925450 3.468256 10.536370 7.740585 48 H 6.093629 6.953549 4.180960 11.328240 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364870 8.981363 8.941573 8.924030 9.262664 20 C 7.375877 5.370806 5.290338 4.935094 5.478706 21 C 8.362445 6.411666 6.534249 6.147628 6.770245 22 C 9.241422 7.494032 7.602549 7.346149 7.885108 23 C 9.245764 7.690049 7.640434 7.546368 7.933459 24 C 8.361178 6.846814 6.609641 6.600962 6.870132 25 C 7.385034 5.646673 5.353201 5.238649 5.560268 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667086 28 C 4.395231 4.725833 3.809248 4.771639 4.660695 29 C 4.718087 5.085877 4.353233 5.125936 5.099413 30 C 4.397958 4.398237 3.851348 4.424173 4.640332 31 C 3.703084 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746470 5.879526 4.951718 5.673792 37 H 8.603114 6.560164 6.823097 6.313134 7.049170 38 H 10.077546 8.354327 8.563910 8.277697 8.864933 39 H 8.611908 7.306346 6.952723 7.077462 7.211551 40 H 6.837030 5.160011 4.636964 4.613526 4.786587 41 H 3.993248 3.821021 2.723372 3.863664 3.820092 42 H 5.551339 6.133885 5.437070 6.177024 6.063774 43 H 5.053267 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883454 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741478 7.896106 7.011021 8.851190 7.099611 33 H 5.736688 7.635839 7.223042 11.285563 8.081095 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186189 5.882596 4.633901 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392242 5.150888 5.019920 9.901031 6.141740 45 H 2.548462 3.918940 3.537073 8.146974 4.487901 46 H 2.767501 4.802515 4.192118 8.574517 5.087113 47 H 2.691467 4.483715 4.393810 9.427053 5.577739 48 H 3.436175 5.707922 5.404756 10.243020 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043725 9.087560 9.047084 7.940001 6.727510 27 C 8.712146 9.622832 9.383106 8.163022 7.075891 28 C 10.095523 11.006740 10.743114 9.501269 8.438006 29 C 10.854728 11.865663 11.728578 10.541324 9.396701 30 C 10.334793 11.445409 11.470926 10.378078 9.144936 31 C 8.979943 10.114066 10.200405 9.159589 7.895195 32 H 7.863264 8.312569 8.054174 7.301133 6.793863 33 H 9.097790 10.059908 10.117580 9.212757 8.157659 34 H 5.122231 6.015254 5.862931 4.746652 3.557331 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265558 9.061621 8.690715 7.419077 6.433229 42 H 11.932221 12.932249 12.766460 11.558677 10.435731 43 H 11.063350 12.226196 12.334886 11.287932 10.022120 44 H 7.104900 8.264781 8.581047 7.804163 6.566977 45 H 5.426132 6.531032 6.836355 6.118686 4.925845 46 H 6.444849 7.430744 7.308453 6.149019 4.919346 47 H 6.777246 7.931298 8.083841 7.115971 5.805075 48 H 7.833632 8.935936 8.936108 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495048 7.264915 7.268801 33 H 3.144004 3.636078 4.050617 4.069371 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041121 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343081 9.152520 10.522665 11.167959 10.523648 38 H 10.065106 10.645771 12.031840 12.861318 12.395012 39 H 8.165885 8.204646 9.489151 10.621790 10.600086 40 H 5.909478 6.141801 7.481228 8.488871 8.328957 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192811 3.930581 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969707 4.928095 0.000000 35 H 2.830111 7.123372 4.804314 3.491885 0.000000 36 H 7.853696 8.695365 8.562201 5.242910 5.204746 37 H 9.145783 8.313499 9.276259 5.649028 6.816193 38 H 11.047804 9.062149 10.901315 7.037897 8.943669 39 H 9.458345 7.363693 9.485204 5.033750 8.086505 40 H 7.138377 6.441015 7.567647 2.774491 5.629789 41 H 3.369232 5.303936 4.179184 3.168276 4.521699 42 H 3.390745 8.052882 4.836594 6.932970 6.062348 43 H 2.135914 8.060528 4.146368 6.558652 4.573264 44 H 2.800122 5.152982 2.699872 3.637907 2.572082 45 H 4.103608 4.586087 3.797627 2.551770 3.016623 46 H 4.248955 7.402228 6.237031 2.666748 3.062500 47 H 4.430938 8.585879 6.843247 3.901285 2.516595 48 H 3.068137 7.892710 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315593 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759577 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816832 10.106200 7.359030 5.454688 42 H 11.094025 12.251206 13.933171 11.597922 9.507672 43 H 9.722771 11.168830 13.144497 11.562317 9.247869 44 H 6.042571 7.113356 9.072072 8.320290 6.123833 45 H 4.824904 5.522094 7.348617 6.693086 4.614359 46 H 5.813771 6.882160 8.457145 6.374368 4.037613 47 H 5.374002 6.966382 8.862347 7.533015 5.145526 48 H 6.704004 8.113989 9.926097 8.087153 5.701075 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060038 4.768068 4.402617 47 H 4.898590 6.877920 5.989141 4.920125 4.819583 48 H 3.556892 5.136202 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714703908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000021 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2496 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 -0.000000754 -0.000000636 2 9 0.000000036 -0.000000002 -0.000000048 3 9 0.000000779 0.000001221 0.000000474 4 8 0.000000209 0.000000294 0.000000047 5 7 -0.000000235 0.000000089 0.000000823 6 7 -0.000000700 0.000000414 0.000000397 7 7 -0.000000310 0.000000721 0.000001039 8 7 -0.000000179 -0.000000258 -0.000000270 9 7 -0.000000383 -0.000000365 -0.000000137 10 6 -0.000000671 0.000000259 0.000001116 11 6 -0.000000773 0.000000157 0.000000751 12 6 -0.000000153 0.000000117 0.000000248 13 6 0.000000082 0.000000088 0.000000016 14 6 0.000000201 -0.000000153 -0.000000374 15 6 0.000000589 0.000000013 -0.000000481 16 6 0.000000366 -0.000000495 -0.000000249 17 6 -0.000000166 -0.000000869 -0.000000605 18 6 0.000000061 -0.000000569 -0.000000602 19 6 -0.000000070 -0.000000574 0.000000067 20 6 -0.000000165 -0.000000543 -0.000000383 21 6 -0.000000439 -0.000000800 -0.000000560 22 6 -0.000000610 -0.000000701 -0.000000307 23 6 -0.000000252 -0.000000464 -0.000000267 24 6 -0.000000032 -0.000000166 -0.000000311 25 6 -0.000000145 -0.000000118 -0.000000257 26 6 0.000000290 0.000000355 0.000000116 27 6 0.000000432 0.000000689 0.000000305 28 6 0.000000613 0.000000913 0.000000350 29 6 0.000000588 0.000000828 0.000000293 30 6 0.000000338 0.000000533 0.000000212 31 6 0.000000242 0.000000310 0.000000069 32 1 -0.000000680 0.000000572 0.000001123 33 1 -0.000000420 0.000000456 0.000000650 34 1 0.000000088 0.000000119 0.000000073 35 1 0.000000140 -0.000000216 -0.000000359 36 1 -0.000000376 -0.000001079 -0.000000739 37 1 -0.000000536 -0.000001074 -0.000000478 38 1 -0.000000610 -0.000000998 -0.000000320 39 1 0.000000151 0.000000030 -0.000000058 40 1 0.000000201 -0.000000043 -0.000000121 41 1 0.000000472 0.000000768 0.000000299 42 1 0.000000686 0.000001023 0.000000363 43 1 0.000000338 0.000000453 0.000000121 44 1 -0.000000373 -0.000000133 0.000000184 45 1 -0.000000402 -0.000000200 0.000000097 46 1 0.000000667 0.000000157 -0.000000453 47 1 0.000000670 -0.000000184 -0.000000758 48 1 0.000000712 0.000000176 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000492 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 0.000000061 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 19 111 DE= 1.64D-11 DEPred=-1.54D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00168 0.00254 0.00301 0.00355 0.00675 Eigenvalues --- 0.00824 0.00968 0.01407 0.01596 0.01636 Eigenvalues --- 0.01797 0.01881 0.02030 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02170 0.02177 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02258 0.02268 0.02299 0.02396 Eigenvalues --- 0.02441 0.02480 0.02961 0.03149 0.04441 Eigenvalues --- 0.04721 0.04843 0.05203 0.05430 0.05559 Eigenvalues --- 0.05608 0.06033 0.06528 0.06806 0.07357 Eigenvalues --- 0.07475 0.08318 0.08906 0.09669 0.12593 Eigenvalues --- 0.15088 0.15386 0.15857 0.15940 0.15981 Eigenvalues --- 0.15996 0.16003 0.16008 0.16011 0.16018 Eigenvalues --- 0.16044 0.16122 0.16165 0.16939 0.18854 Eigenvalues --- 0.19138 0.19866 0.21228 0.21906 0.22043 Eigenvalues --- 0.22292 0.22819 0.23047 0.23522 0.23737 Eigenvalues --- 0.24026 0.24483 0.24828 0.24866 0.24977 Eigenvalues --- 0.25147 0.25170 0.25372 0.25869 0.26707 Eigenvalues --- 0.28029 0.29250 0.30229 0.30679 0.31461 Eigenvalues --- 0.33046 0.33421 0.33942 0.34461 0.34532 Eigenvalues --- 0.34628 0.34697 0.34818 0.35185 0.35340 Eigenvalues --- 0.35419 0.35467 0.35486 0.35520 0.35534 Eigenvalues --- 0.35719 0.35996 0.36120 0.36282 0.36621 Eigenvalues --- 0.38751 0.39828 0.41365 0.42424 0.42614 Eigenvalues --- 0.43256 0.44400 0.45408 0.45823 0.46581 Eigenvalues --- 0.46874 0.47000 0.47312 0.47815 0.47926 Eigenvalues --- 0.48098 0.48355 0.49908 0.50923 0.51445 Eigenvalues --- 0.52920 0.53535 0.54521 0.56120 0.59379 Eigenvalues --- 0.63535 0.67387 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.74729081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41233 0.58767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.362319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017277 10.804804 2.789888 3 9 0 2.371014 9.380275 -0.060159 4 8 0 1.086112 8.435271 4.457242 5 7 0 1.114038 11.201014 5.099612 6 7 0 2.097948 10.929546 5.983438 7 7 0 2.721429 12.601905 4.591107 8 7 0 -0.484288 7.381158 6.490650 9 7 0 3.759690 4.203449 11.983765 10 6 0 3.035322 11.794276 5.636916 11 6 0 1.504548 12.195393 4.278945 12 6 0 -0.112845 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171209 14 6 0 -1.348772 8.336831 4.372333 15 6 0 -1.355686 7.109371 3.451679 16 6 0 -1.468507 7.891452 5.803969 17 6 0 -2.181131 7.280774 8.049668 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978831 4.687711 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106629 6.377043 10.065284 22 6 0 0.822418 5.801241 10.916236 23 6 0 2.016672 5.281572 10.396190 24 6 0 2.265165 5.349590 9.018678 25 6 0 1.326803 5.924762 8.175836 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176786 9.302220 1.959864 28 6 0 1.284512 9.731900 0.645654 29 6 0 0.311471 10.509839 0.036798 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435051 2.095241 32 1 0 3.978298 11.847469 6.164132 33 1 0 0.877820 12.587131 3.489890 34 1 0 0.930480 8.013150 5.323459 35 1 0 -2.212017 8.965306 4.135449 36 1 0 -2.731222 7.072868 8.956079 37 1 0 -1.014795 6.796883 10.485660 38 1 0 0.635282 5.758264 11.983828 39 1 0 3.189842 4.949260 8.616829 40 1 0 1.514937 5.971717 7.109117 41 1 0 1.957081 8.698092 2.405426 42 1 0 0.430828 10.827306 -0.992944 43 1 0 -1.601443 11.471649 0.359180 44 1 0 -0.937902 11.093216 4.816801 45 1 0 -0.267783 10.114799 6.135102 46 1 0 -0.468136 6.498719 3.631731 47 1 0 -2.243980 6.499167 3.635058 48 1 0 -1.360437 7.415296 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435519 3.911131 5.614118 2.839499 0.000000 6 N 5.901494 5.210509 6.244988 3.094267 1.350156 7 N 7.622767 5.378597 5.668860 4.478059 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368173 9 N 9.351332 12.707424 13.182718 9.039076 10.166462 10 C 7.187350 5.883314 6.222971 4.058813 2.081342 11 C 6.600503 4.068695 5.244376 3.787531 1.347137 12 C 4.086384 3.019577 5.827838 2.423105 1.444258 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717675 3.812072 5.601634 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333319 9.534108 4.991319 5.910098 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589317 12.279612 8.003522 9.164542 20 C 3.984007 7.639901 9.493463 4.770419 6.039045 21 C 4.701755 8.728518 10.848166 6.091721 7.029838 22 C 6.076025 9.956759 11.648557 6.980419 7.942022 23 C 6.766863 10.229109 11.236555 6.788436 7.994266 24 C 6.296974 9.321829 9.933927 5.631900 7.136059 25 C 4.981517 8.000382 8.992361 4.493165 6.111240 26 C 5.262795 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835976 3.617952 2.350964 4.944110 5.172419 30 C 6.920043 2.344263 3.608636 4.795567 4.737571 31 C 5.599674 1.355821 4.067471 3.684480 3.704405 32 H 7.964627 6.958419 6.885653 4.787620 3.123314 33 H 6.800488 3.471063 5.011626 4.268148 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200981 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613646 6.055388 6.833737 37 H 4.426247 8.734604 11.373298 6.590899 7.275838 38 H 6.774121 10.818141 12.696037 8.001194 8.788923 39 H 7.122380 9.764975 9.777244 5.820663 7.467544 40 H 4.923664 7.381802 7.984338 3.644918 5.616438 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869625 4.505945 2.593898 5.987967 6.142123 43 H 7.358558 2.554592 4.508891 5.765124 5.469806 44 H 4.161936 2.314435 6.137412 3.360147 2.074141 45 H 3.484477 3.837616 6.773776 2.732958 2.039983 46 H 4.214187 4.653054 5.476695 2.616752 5.173928 47 H 3.468733 4.393657 6.576746 3.938782 5.960585 48 H 4.611245 3.474212 4.883681 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417721 6.414131 0.000000 9 N 9.165462 11.236700 7.634363 0.000000 10 C 1.321554 1.358127 5.708951 9.921082 0.000000 11 C 2.204493 1.320416 5.658971 11.327889 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468596 13 C 3.304729 4.413363 2.976944 10.026386 4.294693 14 C 4.604097 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934630 3.173097 10.363781 6.782665 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991107 8.019425 2.306489 7.761469 7.307835 18 C 5.207078 7.343684 1.378451 6.864030 6.510035 19 C 8.227799 10.359735 6.488553 1.162767 9.069256 20 C 5.596142 7.837625 2.462670 5.394484 6.811149 21 C 6.499762 8.758620 3.732141 4.832547 7.669988 22 C 7.229037 9.479584 4.877441 3.510004 8.287619 23 C 7.167886 9.369255 5.090806 2.592462 8.130415 24 C 6.354254 8.509267 4.251786 3.512689 7.318704 25 C 5.518073 7.705809 2.870712 4.835513 6.619392 26 C 4.054983 4.392935 4.434674 11.366153 4.686269 27 C 4.436877 4.494139 5.194003 11.538954 4.815102 28 C 5.530640 5.086085 6.543594 12.854690 5.677273 29 C 6.223357 5.561148 7.216237 13.942409 6.358495 30 C 5.958087 5.475221 6.695392 13.809967 6.260964 31 C 4.942628 4.912748 5.369342 12.587756 5.475557 32 H 2.100226 2.150186 6.322121 9.609732 1.081661 33 H 3.233278 2.147509 6.161335 12.277508 3.145338 34 H 3.209971 4.980011 1.939927 8.177892 4.338839 35 H 5.084200 6.145841 3.322882 10.951376 6.147522 36 H 6.857947 8.908122 3.349940 7.715723 8.158527 37 H 6.858431 9.077632 4.072214 5.636127 8.055290 38 H 8.055199 10.287845 5.836285 3.489896 9.081681 39 H 6.625013 8.659609 4.892238 3.495314 7.467129 40 H 5.117335 7.194121 2.523078 5.650477 6.195251 41 H 4.219171 4.538853 4.937981 10.732931 4.603421 42 H 7.173538 6.291080 8.289605 14.944958 7.188426 43 H 6.753639 6.154178 7.454869 14.720715 7.032650 44 H 3.256412 3.964566 4.097183 10.995528 4.117108 45 H 2.506690 4.183898 2.765155 9.239667 3.738894 46 H 5.634495 6.952884 2.992052 9.638425 6.658671 47 H 6.632909 7.925448 3.468260 10.536379 7.740584 48 H 6.093631 6.953549 4.180964 11.328249 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208055 4.788186 4.820245 3.915466 4.674638 18 C 6.664433 4.388020 4.275554 3.671816 4.348052 19 C 10.364852 8.981356 8.941570 8.924031 9.262671 20 C 7.375871 5.370805 5.290337 4.935094 5.478710 21 C 8.362463 6.411683 6.534259 6.147632 6.770245 22 C 9.241434 7.494044 7.602557 7.346152 7.885109 23 C 9.245749 7.690044 7.640431 7.546369 7.933466 24 C 8.361137 6.846791 6.609628 6.600960 6.870143 25 C 7.384995 5.646649 5.353186 5.238646 5.560279 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581322 4.878675 5.915730 34 H 4.348760 2.649793 1.923948 2.490864 3.089811 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127582 5.746479 5.879529 4.951717 5.673787 37 H 8.603156 6.560198 6.823117 6.313141 7.049167 38 H 10.077572 8.354349 8.563923 8.277701 8.864931 39 H 8.611846 7.306310 6.952702 7.077458 7.211566 40 H 6.836967 5.159969 4.636936 4.613521 4.786604 41 H 3.993241 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079350 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188689 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063205 4.221517 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561822 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883450 8.762107 29 C 6.579097 8.991441 8.559317 12.931486 9.557758 30 C 5.873345 8.218711 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741474 7.896108 7.011015 8.851159 7.099598 33 H 5.736690 7.635849 7.223043 11.285547 8.081090 34 H 2.449661 4.201275 3.186523 7.115453 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607069 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032267 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643607 10.058283 9.635941 13.949756 10.628322 43 H 6.517761 8.777419 8.669674 13.640839 9.878353 44 H 3.392246 5.150900 5.019925 9.901026 6.141741 45 H 2.548462 3.918949 3.537076 8.146968 4.487901 46 H 2.767501 4.802513 4.192121 8.574527 5.087119 47 H 2.691466 4.483708 4.393809 9.427062 5.577742 48 H 3.436175 5.707918 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043735 9.087567 9.047081 7.939988 6.727497 27 C 8.712155 9.622839 9.383103 8.163009 7.075877 28 C 10.095532 11.006746 10.743111 9.501256 8.437993 29 C 10.854737 11.865670 11.728575 10.541312 9.396689 30 C 10.334802 11.445416 11.470923 10.378066 9.144925 31 C 8.979953 10.114074 10.200402 9.159577 7.895183 32 H 7.863280 8.312577 8.054148 7.301074 6.793809 33 H 9.097809 10.059920 10.117567 9.212720 8.157624 34 H 5.122240 6.015261 5.862928 4.746638 3.557315 35 H 6.804021 8.074538 8.405271 7.547482 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288879 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061627 8.690712 7.419062 6.433214 42 H 11.932230 12.932256 12.766458 11.558665 10.435719 43 H 11.063359 12.226203 12.334885 11.287921 10.022110 44 H 7.104919 8.264795 8.581043 7.804143 6.566957 45 H 5.426151 6.531046 6.836350 6.118664 4.925820 46 H 6.444850 7.430747 7.308462 6.149034 4.919361 47 H 6.777240 7.931295 8.083848 7.115988 5.805092 48 H 7.833632 8.935938 8.936115 7.822009 6.540069 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657087 6.495054 7.264922 7.268807 33 H 3.144000 3.636069 4.050607 4.069365 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605193 10.031168 9.213573 37 H 8.343101 9.152538 10.522683 11.167978 10.523668 38 H 10.065119 10.645784 12.031852 12.861331 12.395025 39 H 8.165864 8.204623 9.489129 10.621769 10.600067 40 H 5.909453 6.141775 7.481205 8.488849 8.328936 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655206 4.737287 5.442464 5.225144 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517476 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969701 4.928088 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853700 8.695369 8.562214 5.242911 5.204745 37 H 9.145803 8.313543 9.276301 5.649046 6.816200 38 H 11.047817 9.062176 10.901341 7.037909 8.943672 39 H 9.458325 7.363605 9.485148 5.033728 8.086499 40 H 7.138355 6.440932 7.567590 2.774456 5.629783 41 H 3.369232 5.303939 4.179173 3.168277 4.521699 42 H 3.390745 8.052889 4.836588 6.932970 6.062350 43 H 2.135914 8.060534 4.146370 6.558652 4.573266 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103607 4.586086 3.797628 2.551769 3.016619 46 H 4.248951 7.402226 6.237024 2.666753 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516596 48 H 3.068135 7.892713 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315579 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299508 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816849 10.106212 7.359006 5.454660 42 H 11.094027 12.251224 13.933183 11.597901 9.507651 43 H 9.722775 11.168849 13.144510 11.562298 9.247849 44 H 6.042584 7.113393 9.072095 8.320258 6.123796 45 H 4.824914 5.522132 7.348640 6.693051 4.614317 46 H 5.813767 6.882156 8.457146 6.374388 4.037637 47 H 5.373993 6.966368 8.862338 7.533039 5.145555 48 H 6.703999 8.113987 9.926098 8.087166 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717080871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2354 1317. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000052 -0.000000798 -0.000000643 2 9 0.000000048 -0.000000009 -0.000000048 3 9 0.000000789 0.000001222 0.000000475 4 8 0.000000204 0.000000292 0.000000079 5 7 -0.000000511 0.000000282 0.000000402 6 7 -0.000000431 0.000000137 0.000000831 7 7 -0.000000732 0.000000469 0.000001057 8 7 0.000000086 -0.000000325 -0.000000331 9 7 -0.000000319 -0.000000411 -0.000000077 10 6 -0.000000562 0.000000563 0.000000875 11 6 -0.000000321 0.000000485 0.000000759 12 6 -0.000000331 -0.000000104 0.000000198 13 6 0.000000080 0.000000163 0.000000030 14 6 0.000000229 -0.000000126 -0.000000308 15 6 0.000000583 0.000000013 -0.000000509 16 6 -0.000000053 -0.000000310 -0.000000503 17 6 -0.000000224 -0.000000835 -0.000000647 18 6 -0.000000186 -0.000000606 -0.000000284 19 6 -0.000000287 -0.000000437 -0.000000138 20 6 -0.000000179 -0.000000533 -0.000000361 21 6 -0.000000393 -0.000000786 -0.000000420 22 6 -0.000000429 -0.000000763 -0.000000338 23 6 -0.000000298 -0.000000447 -0.000000235 24 6 -0.000000038 -0.000000211 -0.000000181 25 6 0.000000017 -0.000000264 -0.000000206 26 6 0.000000268 0.000000376 0.000000132 27 6 0.000000461 0.000000696 0.000000250 28 6 0.000000578 0.000000926 0.000000362 29 6 0.000000571 0.000000837 0.000000304 30 6 0.000000385 0.000000518 0.000000159 31 6 0.000000216 0.000000310 0.000000094 32 1 -0.000000732 0.000000526 0.000001139 33 1 -0.000000373 0.000000371 0.000000770 34 1 0.000000115 0.000000109 0.000000056 35 1 0.000000151 -0.000000256 -0.000000358 36 1 -0.000000308 -0.000001093 -0.000000757 37 1 -0.000000539 -0.000001004 -0.000000495 38 1 -0.000000600 -0.000000949 -0.000000377 39 1 0.000000101 0.000000004 -0.000000067 40 1 0.000000173 -0.000000052 -0.000000228 41 1 0.000000494 0.000000764 0.000000304 42 1 0.000000681 0.000001017 0.000000380 43 1 0.000000337 0.000000444 0.000000133 44 1 -0.000000342 -0.000000123 0.000000178 45 1 -0.000000403 -0.000000212 0.000000196 46 1 0.000000685 0.000000131 -0.000000449 47 1 0.000000674 -0.000000174 -0.000000750 48 1 0.000000719 0.000000172 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000483 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 0.000000026 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 19 112 DE= -3.82D-11 DEPred=-2.36D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00270 0.00311 0.00361 0.00647 Eigenvalues --- 0.00809 0.00967 0.01434 0.01559 0.01628 Eigenvalues --- 0.01798 0.01879 0.02028 0.02066 0.02068 Eigenvalues --- 0.02129 0.02142 0.02168 0.02177 0.02187 Eigenvalues --- 0.02196 0.02203 0.02208 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02267 0.02304 0.02395 Eigenvalues --- 0.02444 0.02481 0.02961 0.03135 0.04444 Eigenvalues --- 0.04701 0.04861 0.05170 0.05400 0.05548 Eigenvalues --- 0.05601 0.06001 0.06537 0.06749 0.07235 Eigenvalues --- 0.07409 0.08315 0.08895 0.09680 0.12545 Eigenvalues --- 0.14864 0.15290 0.15820 0.15933 0.15980 Eigenvalues --- 0.15995 0.16003 0.16007 0.16013 0.16016 Eigenvalues --- 0.16037 0.16117 0.16156 0.16919 0.18794 Eigenvalues --- 0.19086 0.19691 0.21224 0.21658 0.22052 Eigenvalues --- 0.22280 0.22776 0.23069 0.23463 0.23727 Eigenvalues --- 0.24015 0.24288 0.24732 0.24865 0.24922 Eigenvalues --- 0.25102 0.25121 0.25324 0.25847 0.26723 Eigenvalues --- 0.27950 0.29230 0.30146 0.30599 0.31350 Eigenvalues --- 0.32999 0.33364 0.33830 0.34454 0.34531 Eigenvalues --- 0.34613 0.34703 0.34815 0.35145 0.35340 Eigenvalues --- 0.35418 0.35472 0.35487 0.35511 0.35529 Eigenvalues --- 0.35705 0.36000 0.36098 0.36252 0.36637 Eigenvalues --- 0.38738 0.39779 0.41319 0.42393 0.42530 Eigenvalues --- 0.43245 0.44329 0.45413 0.45509 0.46514 Eigenvalues --- 0.46835 0.46952 0.47144 0.47740 0.47904 Eigenvalues --- 0.48085 0.48326 0.49676 0.49905 0.50938 Eigenvalues --- 0.52908 0.53510 0.54505 0.55956 0.59171 Eigenvalues --- 0.63117 0.67065 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.07279037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29570696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 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-0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000023 0.000004 NO Predicted change in Energy=-5.885201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976569 6.690078 2 9 0 -2.017279 10.804798 2.789886 3 9 0 2.371021 9.380285 -0.060155 4 8 0 1.086117 8.435276 4.457244 5 7 0 1.114030 11.201022 5.099612 6 7 0 2.097943 10.929557 5.983434 7 7 0 2.721409 12.601926 4.591108 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759680 4.203428 11.983764 10 6 0 3.035310 11.794296 5.636913 11 6 0 1.504529 12.195407 4.278948 12 6 0 -0.112849 10.439033 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372331 15 6 0 -1.355672 7.109365 3.451679 16 6 0 -1.468503 7.891449 5.803967 17 6 0 -2.181126 7.280781 8.049670 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978823 4.687694 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106612 6.377076 10.065288 22 6 0 0.822433 5.801269 10.916240 23 6 0 2.016667 5.281560 10.396189 24 6 0 2.265144 5.349543 9.018673 25 6 0 1.326785 5.924720 8.175830 26 6 0 0.059179 9.650890 2.719802 27 6 0 1.176792 9.302225 1.959866 28 6 0 1.284517 9.731905 0.645656 29 6 0 0.311474 10.509841 0.036799 30 6 0 -0.808048 10.865454 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978287 11.847494 6.164127 33 1 0 0.877797 12.587143 3.489895 34 1 0 0.930485 8.013152 5.323460 35 1 0 -2.212013 8.965297 4.135444 36 1 0 -2.731215 7.072878 8.956083 37 1 0 -1.014761 6.796949 10.485667 38 1 0 0.635311 5.758319 11.983835 39 1 0 3.189806 4.949181 8.616819 40 1 0 1.514905 5.971649 7.109107 41 1 0 1.957089 8.698101 2.405429 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601444 11.471643 0.359179 44 1 0 -0.937910 11.093211 4.816803 45 1 0 -0.267783 10.114798 6.135104 46 1 0 -0.468121 6.498716 3.631736 47 1 0 -2.243965 6.499159 3.635055 48 1 0 -1.360419 7.415288 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716793 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435509 3.911127 5.614117 2.839501 0.000000 6 N 5.901487 5.210506 6.244981 3.094267 1.350156 7 N 7.622755 5.378590 5.668862 4.478066 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368180 9 N 9.351331 12.707428 13.182723 9.039080 10.166481 10 C 7.187342 5.883309 6.222967 4.058816 2.081342 11 C 6.600490 4.068689 5.244382 3.787537 1.347138 12 C 4.086372 3.019576 5.827839 2.423104 1.444259 13 C 4.035695 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879843 2.438352 3.846807 15 C 3.717682 3.812075 5.601633 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333314 9.534108 4.991318 5.910091 18 C 2.544037 6.352748 8.790160 4.090194 5.328090 19 C 8.191611 11.589320 12.279616 8.003526 9.164560 20 C 3.984007 7.639901 9.493465 4.770420 6.039051 21 C 4.701756 8.728507 10.848158 6.091711 7.029819 22 C 6.076025 9.956751 11.648550 6.980412 7.942010 23 C 6.766862 10.229111 11.236559 6.788440 7.994280 24 C 6.296972 9.321841 9.933942 5.631916 7.136099 25 C 4.981515 8.000395 8.992375 4.493183 6.111281 26 C 5.262791 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669792 28 C 7.592982 4.080524 1.342497 4.030982 4.693090 29 C 7.835973 3.617952 2.350964 4.944110 5.172417 30 C 6.920038 2.344263 3.608636 4.795567 4.737568 31 C 5.599669 1.355821 4.067471 3.684479 3.704402 32 H 7.964621 6.958414 6.885646 4.787622 3.123314 33 H 6.800472 3.471056 5.011638 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833729 37 H 4.426249 8.734582 11.373280 6.590879 7.275795 38 H 6.774122 10.818127 12.696024 8.001181 8.788897 39 H 7.122377 9.764995 9.777268 5.820690 7.467604 40 H 4.923660 7.381824 7.984363 3.644955 5.616504 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505945 2.593898 5.987968 6.142121 43 H 7.358552 2.554592 4.508891 5.765123 5.469802 44 H 4.161919 2.314435 6.137415 3.360147 2.074141 45 H 3.484466 3.837618 6.773775 2.732956 2.039984 46 H 4.214193 4.653058 5.476699 2.616751 5.173929 47 H 3.468745 4.393657 6.576744 3.938781 5.960585 48 H 4.611252 3.474217 4.883678 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165486 11.236732 7.634363 0.000000 10 C 1.321554 1.358127 5.708962 9.921114 0.000000 11 C 2.204493 1.320416 5.658979 11.327913 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468597 13 C 3.304728 4.413365 2.976946 10.026390 4.294694 14 C 4.604099 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934632 3.173093 10.363772 6.782665 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991104 8.019419 2.306489 7.761467 7.307832 18 C 5.207083 7.343688 1.378451 6.864029 6.510041 19 C 8.227822 10.359763 6.488553 1.162767 9.069286 20 C 5.596153 7.837637 2.462670 5.394483 6.811163 21 C 6.499744 8.758602 3.732138 4.832547 7.669971 22 C 7.229027 9.479575 4.877439 3.510004 8.287611 23 C 7.167907 9.369279 5.090805 2.592462 8.130442 24 C 6.354304 8.509322 4.251788 3.512689 7.318763 25 C 5.518123 7.705861 2.870715 4.835513 6.619448 26 C 4.054979 4.392934 4.434675 11.366158 4.686266 27 C 4.436872 4.494141 5.194004 11.538959 4.815099 28 C 5.530634 5.086086 6.543594 12.854695 5.677268 29 C 6.223351 5.561145 7.216237 13.942414 6.358489 30 C 5.958082 5.475216 6.695392 13.809971 6.260958 31 C 4.942624 4.912743 5.369343 12.587761 5.475552 32 H 2.100226 2.150186 6.322134 9.609771 1.081661 33 H 3.233278 2.147509 6.161341 12.277529 3.145338 34 H 3.209977 4.980020 1.939929 8.177896 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857943 8.908113 3.349940 7.715719 8.158522 37 H 6.858387 9.077585 4.072207 5.636128 8.055244 38 H 8.055173 10.287817 5.836282 3.489896 9.081654 39 H 6.625087 8.659692 4.892242 3.495314 7.467216 40 H 5.117415 7.194203 2.523084 5.650477 6.195338 41 H 4.219166 4.538858 4.937982 10.732936 4.603420 42 H 7.173532 6.291077 8.289605 14.944964 7.188419 43 H 6.753634 6.154171 7.454869 14.720719 7.032643 44 H 3.256412 3.964565 4.097184 10.995535 4.117108 45 H 2.506691 4.183898 2.765159 9.239674 3.738895 46 H 5.634495 6.952890 2.992045 9.638413 6.658674 47 H 6.632910 7.925450 3.468256 10.536369 7.740586 48 H 6.093628 6.953548 4.180960 11.328240 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788177 4.820242 3.915466 4.674643 18 C 6.664434 4.388017 4.275553 3.671816 4.348051 19 C 10.364873 8.981364 8.941574 8.924030 9.262664 20 C 7.375879 5.370806 5.290338 4.935094 5.478706 21 C 8.362444 6.411665 6.534248 6.147628 6.770246 22 C 9.241423 7.494031 7.602549 7.346149 7.885108 23 C 9.245767 7.690050 7.640434 7.546368 7.933459 24 C 8.361182 6.846816 6.609642 6.600962 6.870131 25 C 7.385039 5.646675 5.353203 5.238649 5.560267 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583841 2.533580 3.623593 3.667085 28 C 4.395231 4.725834 3.809248 4.771638 4.660695 29 C 4.718086 5.085877 4.353233 5.125936 5.099413 30 C 4.397957 4.398238 3.851348 4.424173 4.640331 31 C 3.703083 3.113825 2.564707 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632717 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649795 1.923948 2.490864 3.089807 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746469 5.879526 4.951718 5.673792 37 H 8.603111 6.560161 6.823095 6.313134 7.049171 38 H 10.077545 8.354326 8.563909 8.277697 8.864933 39 H 8.611915 7.306350 6.952726 7.077462 7.211550 40 H 6.837037 5.160015 4.636966 4.613527 4.786585 41 H 3.993248 3.821021 2.723372 3.863664 3.820092 42 H 5.551339 6.133885 5.437070 6.177024 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063211 4.221517 2.782767 2.168564 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309399 6.772739 27 C 4.874935 7.242069 6.561822 10.547122 7.381998 28 C 6.129810 8.534525 7.914648 11.883455 8.762109 29 C 6.579097 8.991439 8.559316 12.931490 9.557759 30 C 5.873343 8.218708 7.969336 12.748246 9.103310 31 C 4.531326 6.856550 6.616182 11.505552 7.773930 32 H 6.741478 7.896107 7.011023 8.851195 7.099614 33 H 5.736688 7.635838 7.223042 11.285566 8.081096 34 H 2.449662 4.201275 3.186524 7.115457 3.795534 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784111 6.917901 42 H 7.643606 10.058281 9.635940 13.949761 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392241 5.150887 5.019919 9.901032 6.141739 45 H 2.548462 3.918940 3.537073 8.146974 4.487901 46 H 2.767500 4.802515 4.192118 8.574516 5.087112 47 H 2.691467 4.483716 4.393810 9.427053 5.577739 48 H 3.436176 5.707922 5.404756 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043725 9.087559 9.047084 7.940003 6.727512 27 C 8.712146 9.622832 9.383107 8.163024 7.075893 28 C 10.095523 11.006739 10.743115 9.501270 8.438008 29 C 10.854728 11.865662 11.728579 10.541325 9.396702 30 C 10.334792 11.445408 11.470926 10.378079 9.144937 31 C 8.979942 10.114066 10.200405 9.159590 7.895196 32 H 7.863265 8.312570 8.054179 7.301141 6.793870 33 H 9.097790 10.059908 10.117582 9.212761 8.157662 34 H 5.122230 6.015254 5.862932 4.746654 3.557333 35 H 6.804017 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274951 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265558 9.061621 8.690716 7.419078 6.433231 42 H 11.932220 12.932248 12.766461 11.558679 10.435732 43 H 11.063349 12.226196 12.334887 11.287933 10.022122 44 H 7.104898 8.264780 8.581047 7.804165 6.566979 45 H 5.426130 6.531031 6.836355 6.118688 4.925847 46 H 6.444848 7.430744 7.308451 6.149018 4.919344 47 H 6.777247 7.931299 8.083840 7.115970 5.805074 48 H 7.833632 8.935936 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495047 7.264914 7.268800 33 H 3.144004 3.636079 4.050617 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041121 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605192 10.031165 9.213569 37 H 8.343080 9.152518 10.522664 11.167958 10.523647 38 H 10.065106 10.645771 12.031839 12.861317 12.395011 39 H 8.165887 8.204648 9.489153 10.621792 10.600089 40 H 5.909480 6.141803 7.481231 8.488873 8.328959 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655209 4.737291 5.442468 5.225148 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192810 3.930580 4.238959 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436905 4.969708 4.928096 0.000000 35 H 2.830111 7.123372 4.804313 3.491885 0.000000 36 H 7.853696 8.695366 8.562201 5.242910 5.204746 37 H 9.145782 8.313497 9.276256 5.649027 6.816192 38 H 11.047803 9.062149 10.901314 7.037897 8.943668 39 H 9.458347 7.363703 9.485210 5.033753 8.086505 40 H 7.138379 6.441025 7.567653 2.774494 5.629789 41 H 3.369232 5.303935 4.179185 3.168276 4.521698 42 H 3.390745 8.052880 4.836594 6.932970 6.062348 43 H 2.135914 8.060526 4.146367 6.558652 4.573264 44 H 2.800123 5.152982 2.699872 3.637907 2.572082 45 H 4.103609 4.586087 3.797627 2.551770 3.016624 46 H 4.248955 7.402228 6.237031 2.666748 3.062500 47 H 4.430937 8.585879 6.843247 3.901285 2.516595 48 H 3.068137 7.892710 5.739318 3.759888 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315595 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958041 2.474657 0.000000 41 H 8.217822 8.816831 10.106200 7.359033 5.454691 42 H 11.094025 12.251204 13.933170 11.597924 9.507674 43 H 9.722771 11.168828 13.144496 11.562319 9.247870 44 H 6.042570 7.113353 9.072069 8.320293 6.123836 45 H 4.824903 5.522091 7.348615 6.693089 4.614363 46 H 5.813770 6.882160 8.457145 6.374366 4.037611 47 H 5.374003 6.966384 8.862348 7.533013 5.145524 48 H 6.704005 8.113989 9.926097 8.087151 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974722 4.522599 0.000000 45 H 4.568102 7.197554 6.081199 1.773212 0.000000 46 H 3.496107 6.397850 6.060038 4.768068 4.402617 47 H 4.898590 6.877919 5.989140 4.920124 4.819583 48 H 3.556891 5.136202 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714259234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2957 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2249 199. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000148 -0.000000821 -0.000000605 2 9 0.000000033 -0.000000008 -0.000000043 3 9 0.000000753 0.000001231 0.000000488 4 8 0.000000265 0.000000357 -0.000000084 5 7 -0.000000471 0.000000068 0.000000690 6 7 -0.000000604 0.000000349 0.000000556 7 7 -0.000000442 0.000000577 0.000001132 8 7 -0.000000028 -0.000000271 -0.000000383 9 7 -0.000000368 -0.000000370 -0.000000125 10 6 -0.000000556 0.000000445 0.000000953 11 6 -0.000000544 0.000000293 0.000000763 12 6 -0.000000169 0.000000063 0.000000196 13 6 0.000000064 0.000000095 0.000000026 14 6 0.000000257 -0.000000178 -0.000000372 15 6 0.000000546 -0.000000003 -0.000000475 16 6 0.000000108 -0.000000403 -0.000000284 17 6 -0.000000222 -0.000000790 -0.000000683 18 6 -0.000000084 -0.000000622 -0.000000405 19 6 -0.000000280 -0.000000458 -0.000000115 20 6 -0.000000140 -0.000000530 -0.000000415 21 6 -0.000000396 -0.000000837 -0.000000432 22 6 -0.000000441 -0.000000757 -0.000000377 23 6 -0.000000219 -0.000000483 -0.000000198 24 6 -0.000000051 -0.000000201 -0.000000111 25 6 -0.000000045 -0.000000168 -0.000000244 26 6 0.000000282 0.000000361 0.000000112 27 6 0.000000456 0.000000690 0.000000288 28 6 0.000000617 0.000000936 0.000000298 29 6 0.000000603 0.000000806 0.000000313 30 6 0.000000346 0.000000531 0.000000215 31 6 0.000000211 0.000000353 0.000000031 32 1 -0.000000709 0.000000548 0.000001131 33 1 -0.000000437 0.000000426 0.000000675 34 1 0.000000070 0.000000046 0.000000228 35 1 0.000000150 -0.000000204 -0.000000349 36 1 -0.000000360 -0.000001067 -0.000000754 37 1 -0.000000542 -0.000001050 -0.000000487 38 1 -0.000000609 -0.000000974 -0.000000381 39 1 0.000000108 0.000000035 -0.000000069 40 1 0.000000194 -0.000000054 -0.000000174 41 1 0.000000475 0.000000762 0.000000317 42 1 0.000000689 0.000001018 0.000000374 43 1 0.000000341 0.000000447 0.000000124 44 1 -0.000000379 -0.000000130 0.000000182 45 1 -0.000000403 -0.000000207 0.000000139 46 1 0.000000686 0.000000154 -0.000000452 47 1 0.000000677 -0.000000187 -0.000000762 48 1 0.000000715 0.000000180 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000485 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 0.000000033 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 19 113 DE= 1.23D-11 DEPred=-5.89D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00210 0.00260 0.00303 0.00355 0.00661 Eigenvalues --- 0.00817 0.00966 0.01421 0.01570 0.01634 Eigenvalues --- 0.01797 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02300 0.02395 Eigenvalues --- 0.02443 0.02481 0.02959 0.03145 0.04446 Eigenvalues --- 0.04711 0.04856 0.05184 0.05415 0.05558 Eigenvalues --- 0.05607 0.06025 0.06534 0.06784 0.07328 Eigenvalues --- 0.07440 0.08315 0.08899 0.09667 0.12578 Eigenvalues --- 0.14965 0.15374 0.15844 0.15935 0.15983 Eigenvalues --- 0.15996 0.16003 0.16007 0.16012 0.16016 Eigenvalues --- 0.16050 0.16121 0.16158 0.16954 0.18799 Eigenvalues --- 0.19151 0.19823 0.21231 0.21795 0.22047 Eigenvalues --- 0.22323 0.22792 0.23062 0.23514 0.23737 Eigenvalues --- 0.24023 0.24430 0.24834 0.24870 0.24976 Eigenvalues --- 0.25100 0.25174 0.25358 0.25868 0.26712 Eigenvalues --- 0.27989 0.29237 0.30181 0.30663 0.31395 Eigenvalues --- 0.33061 0.33364 0.33936 0.34455 0.34531 Eigenvalues --- 0.34618 0.34712 0.34819 0.35156 0.35340 Eigenvalues --- 0.35418 0.35471 0.35486 0.35510 0.35532 Eigenvalues --- 0.35711 0.35998 0.36118 0.36274 0.36655 Eigenvalues --- 0.38715 0.39814 0.41346 0.42423 0.42509 Eigenvalues --- 0.43277 0.44412 0.45414 0.45810 0.46609 Eigenvalues --- 0.46866 0.46966 0.47258 0.47740 0.47897 Eigenvalues --- 0.48088 0.48343 0.49703 0.50904 0.51563 Eigenvalues --- 0.52847 0.53519 0.54501 0.55994 0.59198 Eigenvalues --- 0.63249 0.67256 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.99953033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10355374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 -0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96211 -0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13705 D12 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10996 D13 0.04027 0.00000 0.00000 0.00000 0.00000 0.04027 D14 -1.57991 -0.00000 0.00000 -0.00001 -0.00001 -1.57992 D15 2.55659 0.00000 0.00000 -0.00001 -0.00001 2.55658 D16 0.51626 -0.00000 0.00000 -0.00001 -0.00001 0.51624 D17 1.52253 -0.00000 0.00000 -0.00001 -0.00001 1.52252 D18 -0.62415 -0.00000 0.00000 -0.00001 -0.00001 -0.62416 D19 -2.66449 -0.00000 0.00000 -0.00001 -0.00001 -2.66450 D20 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 0.00000 0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D25 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00001 0.00001 -3.12407 D28 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D29 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0.00838 D84 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01149 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.594328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976555 6.690076 2 9 0 -2.017276 10.804811 2.789890 3 9 0 2.371005 9.380265 -0.060165 4 8 0 1.086109 8.435269 4.457240 5 7 0 1.114047 11.201009 5.099611 6 7 0 2.097951 10.929540 5.983443 7 7 0 2.721448 12.601888 4.591106 8 7 0 -0.484289 7.381163 6.490652 9 7 0 3.759697 4.203466 11.983768 10 6 0 3.035331 11.794263 5.636920 11 6 0 1.504565 12.195381 4.278941 12 6 0 -0.112841 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348776 8.336836 4.372335 15 6 0 -1.355696 7.109377 3.451679 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181135 7.280765 8.049666 18 6 0 -0.860609 7.035203 7.770818 19 6 0 2.978836 4.687724 11.271182 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106645 6.377015 10.065281 22 6 0 0.822405 5.801217 10.916233 23 6 0 2.016675 5.281581 10.396192 24 6 0 2.265182 5.349628 9.018684 25 6 0 1.326817 5.924796 8.175841 26 6 0 0.059173 9.650888 2.719799 27 6 0 1.176781 9.302215 1.959860 28 6 0 1.284505 9.731894 0.645650 29 6 0 0.311467 10.509836 0.036797 30 6 0 -0.808050 10.865458 0.782488 31 6 0 -0.913195 10.435053 2.095242 32 1 0 3.978305 11.847454 6.164141 33 1 0 0.877843 12.587118 3.489880 34 1 0 0.930477 8.013149 5.323458 35 1 0 -2.212018 8.965315 4.135454 36 1 0 -2.731228 7.072856 8.956076 37 1 0 -1.014824 6.796828 10.485655 38 1 0 0.635258 5.758216 11.983822 39 1 0 3.189872 4.949323 8.616837 40 1 0 1.514963 5.971773 7.109125 41 1 0 1.957075 8.698084 2.405421 42 1 0 0.430823 10.827303 -0.992946 43 1 0 -1.601443 11.471653 0.359181 44 1 0 -0.937895 11.093221 4.816800 45 1 0 -0.267779 10.114801 6.135101 46 1 0 -0.468148 6.498722 3.631729 47 1 0 -2.243992 6.499176 3.635061 48 1 0 -1.360450 7.415303 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790712 0.000000 5 N 5.435530 3.911134 5.614120 2.839496 0.000000 6 N 5.901500 5.210511 6.244998 3.094270 1.350156 7 N 7.622777 5.378603 5.668861 4.478054 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368168 9 N 9.351333 12.707421 13.182716 9.039073 10.166449 10 C 7.187358 5.883318 6.222981 4.058812 2.081342 11 C 6.600516 4.068700 5.244372 3.787524 1.347138 12 C 4.086395 3.019576 5.827839 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717668 3.812071 5.601632 2.954920 5.055370 16 C 1.739096 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333324 9.534109 4.991321 5.910107 18 C 2.544037 6.352752 8.790160 4.090194 5.328090 19 C 8.191613 11.589314 12.279610 8.003519 9.164530 20 C 3.984007 7.639902 9.493463 4.770419 6.039042 21 C 4.701754 8.728528 10.848175 6.091731 7.029856 22 C 6.076024 9.956766 11.648564 6.980427 7.942034 23 C 6.766864 10.229108 11.236554 6.788435 7.994256 24 C 6.296976 9.321820 9.933917 5.631888 7.136028 25 C 4.981518 8.000373 8.992351 4.493151 6.111210 26 C 5.262798 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645132 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693093 29 C 7.835978 3.617952 2.350964 4.944110 5.172422 30 C 6.920046 2.344263 3.608636 4.795567 4.737574 31 C 5.599678 1.355821 4.067471 3.684480 3.704408 32 H 7.964632 6.958424 6.885667 4.787621 3.123314 33 H 6.800503 3.471069 5.011612 4.268139 2.137364 34 H 4.126054 4.785560 5.738250 0.976084 3.200977 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450493 7.242862 10.613647 6.055390 6.833747 37 H 4.426246 8.734623 11.373315 6.590918 7.275876 38 H 6.774120 10.818153 12.696049 8.001207 8.788947 39 H 7.122382 9.764959 9.777225 5.820643 7.467496 40 H 4.923667 7.381785 7.984318 3.644890 5.616386 41 H 6.563624 4.514596 2.591490 2.244463 3.772796 42 H 8.869627 4.505945 2.593898 5.987968 6.142126 43 H 7.358562 2.554592 4.508891 5.765124 5.469809 44 H 4.161950 2.314435 6.137412 3.360147 2.074142 45 H 3.484488 3.837615 6.773776 2.732958 2.039983 46 H 4.214180 4.653052 5.476692 2.616753 5.173928 47 H 3.468722 4.393656 6.576744 3.938783 5.960585 48 H 4.611238 3.474209 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417714 6.414124 0.000000 9 N 9.165444 11.236677 7.634363 0.000000 10 C 1.321554 1.358127 5.708943 9.921058 0.000000 11 C 2.204493 1.320416 5.658966 11.327872 2.085245 12 C 2.429162 3.602034 3.377886 10.060015 3.468596 13 C 3.304731 4.413362 2.976943 10.026383 4.294695 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173102 10.363788 6.782666 16 C 4.688476 6.419888 1.304078 8.895241 5.961912 17 C 5.991111 8.019433 2.306489 7.761470 7.307840 18 C 5.207076 7.343683 1.378451 6.864031 6.510032 19 C 8.227783 10.359713 6.488553 1.162767 9.069234 20 C 5.596135 7.837618 2.462670 5.394484 6.811140 21 C 6.499779 8.758638 3.732144 4.832547 7.670004 22 C 7.229048 9.479595 4.877443 3.510003 8.287629 23 C 7.167872 9.369238 5.090806 2.592462 8.130397 24 C 6.354216 8.509224 4.251784 3.512690 7.318659 25 C 5.518036 7.705769 2.870709 4.835513 6.619349 26 C 4.054989 4.392937 4.434674 11.366151 4.686275 27 C 4.436886 4.494140 5.194003 11.538952 4.815110 28 C 5.530650 5.086088 6.543594 12.854688 5.677283 29 C 6.223366 5.561153 7.216237 13.942407 6.358504 30 C 5.958094 5.475227 6.695392 13.809965 6.260972 31 C 4.942634 4.912753 5.369342 12.587754 5.475564 32 H 2.100226 2.150186 6.322113 9.609703 1.081661 33 H 3.233278 2.147509 6.161331 12.277493 3.145338 34 H 3.209970 4.980004 1.939925 8.177891 4.338835 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857953 8.908132 3.349940 7.715726 8.158534 37 H 6.858468 9.077673 4.072219 5.636126 8.055330 38 H 8.055222 10.287871 5.836288 3.489895 9.081706 39 H 6.624956 8.659542 4.892235 3.495315 7.467060 40 H 5.117273 7.194056 2.523073 5.650477 6.195184 41 H 4.219180 4.538851 4.937980 10.732929 4.603428 42 H 7.173547 6.291085 8.289605 14.944956 7.188436 43 H 6.753645 6.154186 7.454869 14.720713 7.032658 44 H 3.256410 3.964568 4.097184 10.995523 4.117108 45 H 2.506687 4.183898 2.765152 9.239662 3.738892 46 H 5.634499 6.952882 2.992057 9.638435 6.658673 47 H 6.632910 7.925447 3.468264 10.536388 7.740584 48 H 6.093636 6.953549 4.180968 11.328257 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969399 2.523560 1.504088 2.481460 17 C 7.208065 4.788195 4.820248 3.915466 4.674634 18 C 6.664434 4.388023 4.275555 3.671817 4.348053 19 C 10.364836 8.981351 8.941568 8.924032 9.262678 20 C 7.375867 5.370806 5.290337 4.935095 5.478713 21 C 8.362482 6.411700 6.534270 6.147635 6.770244 22 C 9.241446 7.494057 7.602565 7.346155 7.885111 23 C 9.245737 7.690040 7.640429 7.546369 7.933472 24 C 8.361102 6.846772 6.609616 6.600959 6.870154 25 C 7.384962 5.646629 5.353174 5.238644 5.560289 26 C 3.315800 2.517402 1.524938 2.537701 2.999463 27 C 3.722363 3.583841 2.533580 3.623593 3.667084 28 C 4.395225 4.725834 3.809248 4.771639 4.660693 29 C 4.718086 5.085876 4.353233 5.125937 5.099410 30 C 4.397962 4.398237 3.851349 4.424174 4.640328 31 C 3.703088 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626673 7.632718 33 H 1.081136 2.864009 3.581318 4.878674 5.915725 34 H 4.348753 2.649792 1.923947 2.490864 3.089814 35 H 4.926145 2.741777 2.169480 1.093748 2.155305 36 H 8.127594 5.746489 5.879533 4.951717 5.673782 37 H 8.603197 6.560231 6.823136 6.313148 7.049163 38 H 10.077598 8.354370 8.563935 8.277705 8.864930 39 H 8.611792 7.306279 6.952683 7.077454 7.211579 40 H 6.836911 5.159932 4.636912 4.613517 4.786620 41 H 3.993235 3.821021 2.723372 3.863663 3.820091 42 H 5.551338 6.133884 5.437070 6.177025 6.063771 43 H 5.053275 5.079350 4.700524 5.098659 5.352886 44 H 2.733068 1.091520 2.188690 2.822062 4.231918 45 H 3.303839 1.091503 2.178040 2.727097 4.173355 46 H 6.063201 4.221518 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883448 8.762108 29 C 6.579098 8.991443 8.559317 12.931484 9.557759 30 C 5.873345 8.218714 7.969339 12.748240 9.103311 31 C 4.531328 6.856557 6.616185 11.505546 7.773931 32 H 6.741472 7.896110 7.011010 8.851132 7.099587 33 H 5.736692 7.635861 7.223046 11.285533 8.081088 34 H 2.449661 4.201277 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939325 37 H 4.829308 2.743815 2.729643 4.584179 2.162436 38 H 6.867832 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058285 9.635942 13.949755 10.628323 43 H 6.517762 8.777422 8.669676 13.640837 9.878354 44 H 3.392251 5.150912 5.019930 9.901022 6.141743 45 H 2.548464 3.918960 3.537080 8.146963 4.487902 46 H 2.767501 4.802509 4.192123 8.574536 5.087123 47 H 2.691465 4.483701 4.393809 9.427070 5.577744 48 H 3.436175 5.707915 5.404759 10.243035 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043745 9.087575 9.047080 7.939978 6.727486 27 C 8.712165 9.622847 9.383102 8.162998 7.075866 28 C 10.095541 11.006754 10.743110 9.501246 8.437983 29 C 10.854747 11.865677 11.728574 10.541302 9.396679 30 C 10.334812 11.445423 11.470922 10.378056 9.144915 31 C 8.979962 10.114081 10.200401 9.159567 7.895173 32 H 7.863295 8.312585 8.054125 7.301023 6.793762 33 H 9.097829 10.059933 10.117556 9.212689 8.157594 34 H 5.122249 6.015268 5.862927 4.746627 3.557301 35 H 6.804023 8.074540 8.405270 7.547479 6.171939 36 H 2.933082 4.252951 5.274958 5.285598 4.288885 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265576 9.061635 8.690711 7.419051 6.433202 42 H 11.932239 12.932263 12.766457 11.558656 10.435710 43 H 11.063369 12.226211 12.334883 11.287912 10.022101 44 H 7.104937 8.264808 8.581040 7.804126 6.566940 45 H 5.426170 6.531059 6.836347 6.118644 4.925799 46 H 6.444850 7.430750 7.308470 6.149048 4.919374 47 H 6.777234 7.931293 8.083855 7.116003 5.805108 48 H 7.833633 8.935940 8.936121 7.822018 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657097 6.495067 7.264934 7.268817 33 H 3.143993 3.636057 4.050596 4.069357 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302310 8.318029 9.605195 10.031169 9.213576 37 H 8.343119 9.152555 10.522700 11.167995 10.523686 38 H 10.065132 10.645796 12.031865 12.861343 12.395037 39 H 8.165845 8.204604 9.489111 10.621752 10.600050 40 H 5.909432 6.141753 7.481185 8.488831 8.328918 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323528 3.655203 4.737284 5.442461 5.225141 47 H 4.009434 4.729167 5.642459 5.963495 5.409577 48 H 2.667161 3.192812 3.930581 4.238957 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517484 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928079 0.000000 35 H 2.830113 7.123370 4.804318 3.491883 0.000000 36 H 7.853703 8.695373 8.562229 5.242914 5.204745 37 H 9.145821 8.313582 9.276341 5.649063 6.816206 38 H 11.047829 9.062200 10.901367 7.037920 8.943676 39 H 9.458308 7.363528 9.485097 5.033710 8.086494 40 H 7.138336 6.440860 7.567539 2.774427 5.629777 41 H 3.369231 5.303949 4.179159 3.168277 4.521699 42 H 3.390745 8.052902 4.836581 6.932971 6.062351 43 H 2.135915 8.060544 4.146371 6.558652 4.573267 44 H 2.800121 5.152982 2.699879 3.637906 2.572083 45 H 4.103607 4.586084 3.797630 2.551768 3.016616 46 H 4.248949 7.402229 6.237017 2.666757 3.062500 47 H 4.430936 8.585878 6.843243 3.901289 2.516596 48 H 3.068132 7.892718 5.739309 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315567 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299515 4.958348 4.303132 0.000000 40 H 4.759595 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816866 10.106225 7.358986 5.454637 42 H 11.094029 12.251241 13.933196 11.597884 9.507633 43 H 9.722779 11.168867 13.144522 11.562282 9.247832 44 H 6.042597 7.113426 9.072116 8.320230 6.123765 45 H 4.824925 5.522168 7.348663 6.693020 4.614279 46 H 5.813762 6.882153 8.457146 6.374405 4.037658 47 H 5.373984 6.966354 8.862331 7.533061 5.145582 48 H 6.703994 8.113985 9.926098 8.087178 5.701103 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496102 6.397842 6.060031 4.768069 4.402619 47 H 4.898589 6.877919 5.989140 4.920127 4.819582 48 H 3.556895 5.136200 4.548392 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717224972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000023 -0.000013 0.000019 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 -0.000000800 -0.000000675 2 9 0.000000065 -0.000000039 -0.000000073 3 9 0.000000858 0.000001203 0.000000417 4 8 0.000000342 0.000000249 -0.000000068 5 7 -0.000000563 0.000000474 0.000000280 6 7 -0.000000330 0.000000147 0.000000857 7 7 -0.000000746 0.000000612 0.000000950 8 7 -0.000000160 -0.000000262 -0.000000376 9 7 -0.000000336 -0.000000396 -0.000000102 10 6 -0.000000579 0.000000381 0.000000982 11 6 -0.000000473 0.000000270 0.000000861 12 6 -0.000000247 -0.000000339 0.000000110 13 6 -0.000000048 0.000000560 0.000000050 14 6 0.000000212 -0.000000200 -0.000000359 15 6 0.000000622 -0.000000034 -0.000000466 16 6 0.000000249 -0.000000331 -0.000000447 17 6 -0.000000130 -0.000000747 -0.000000737 18 6 -0.000000104 -0.000000709 -0.000000212 19 6 -0.000000247 -0.000000484 -0.000000093 20 6 -0.000000185 -0.000000530 -0.000000317 21 6 -0.000000394 -0.000000745 -0.000000591 22 6 -0.000000267 -0.000000816 -0.000000373 23 6 -0.000000392 -0.000000393 -0.000000177 24 6 -0.000000136 -0.000000178 -0.000000231 25 6 0.000000021 -0.000000313 -0.000000164 26 6 0.000000348 0.000000288 0.000000150 27 6 0.000000459 0.000000687 0.000000280 28 6 0.000000444 0.000000970 0.000000476 29 6 0.000000632 0.000000811 0.000000242 30 6 0.000000377 0.000000510 0.000000183 31 6 0.000000169 0.000000407 0.000000120 32 1 -0.000000681 0.000000556 0.000001147 33 1 -0.000000347 0.000000389 0.000000787 34 1 0.000000098 0.000000038 0.000000223 35 1 0.000000107 -0.000000243 -0.000000361 36 1 -0.000000267 -0.000001128 -0.000000714 37 1 -0.000000550 -0.000000976 -0.000000494 38 1 -0.000000585 -0.000000952 -0.000000379 39 1 0.000000093 0.000000001 -0.000000031 40 1 0.000000142 -0.000000042 -0.000000209 41 1 0.000000498 0.000000777 0.000000297 42 1 0.000000686 0.000001009 0.000000389 43 1 0.000000323 0.000000444 0.000000151 44 1 -0.000000333 -0.000000119 0.000000134 45 1 -0.000000428 -0.000000161 0.000000222 46 1 0.000000660 0.000000159 -0.000000471 47 1 0.000000651 -0.000000185 -0.000000752 48 1 0.000000729 0.000000181 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000490 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 0.000000058 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 19 114 DE= 2.23D-11 DEPred=-1.59D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00256 0.00275 0.00319 0.00364 0.00652 Eigenvalues --- 0.00811 0.00967 0.01427 0.01557 0.01629 Eigenvalues --- 0.01798 0.01879 0.02028 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02167 0.02177 0.02187 Eigenvalues --- 0.02196 0.02203 0.02208 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02267 0.02302 0.02395 Eigenvalues --- 0.02441 0.02480 0.02961 0.03143 0.04439 Eigenvalues --- 0.04706 0.04857 0.05179 0.05399 0.05552 Eigenvalues --- 0.05602 0.06014 0.06526 0.06768 0.07245 Eigenvalues --- 0.07417 0.08314 0.08904 0.09667 0.12547 Eigenvalues --- 0.14905 0.15318 0.15831 0.15933 0.15980 Eigenvalues --- 0.15996 0.16003 0.16007 0.16013 0.16016 Eigenvalues --- 0.16043 0.16120 0.16158 0.16933 0.18783 Eigenvalues --- 0.19108 0.19706 0.21214 0.21668 0.22040 Eigenvalues --- 0.22304 0.22761 0.23063 0.23473 0.23724 Eigenvalues --- 0.24027 0.24297 0.24774 0.24867 0.24935 Eigenvalues --- 0.25098 0.25148 0.25338 0.25850 0.26706 Eigenvalues --- 0.27969 0.29222 0.30129 0.30632 0.31318 Eigenvalues --- 0.33035 0.33378 0.33784 0.34451 0.34531 Eigenvalues --- 0.34612 0.34700 0.34816 0.35128 0.35340 Eigenvalues --- 0.35418 0.35470 0.35486 0.35509 0.35529 Eigenvalues --- 0.35705 0.35997 0.36104 0.36239 0.36645 Eigenvalues --- 0.38721 0.39811 0.41317 0.42381 0.42500 Eigenvalues --- 0.43255 0.44318 0.45413 0.45585 0.46561 Eigenvalues --- 0.46835 0.46963 0.47050 0.47717 0.47894 Eigenvalues --- 0.48074 0.48349 0.49645 0.50262 0.50943 Eigenvalues --- 0.52857 0.53504 0.54508 0.55968 0.59194 Eigenvalues --- 0.63161 0.67048 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.59126699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56252150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 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D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.437886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976569 6.690078 2 9 0 -2.017279 10.804797 2.789886 3 9 0 2.371022 9.380285 -0.060155 4 8 0 1.086117 8.435276 4.457244 5 7 0 1.114029 11.201022 5.099612 6 7 0 2.097943 10.929556 5.983434 7 7 0 2.721409 12.601926 4.591109 8 7 0 -0.484285 7.381152 6.490648 9 7 0 3.759681 4.203428 11.983763 10 6 0 3.035310 11.794295 5.636913 11 6 0 1.504529 12.195407 4.278949 12 6 0 -0.112850 10.439033 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348767 8.336826 4.372330 15 6 0 -1.355672 7.109365 3.451678 16 6 0 -1.468504 7.891449 5.803967 17 6 0 -2.181126 7.280781 8.049670 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978824 4.687694 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106611 6.377077 10.065288 22 6 0 0.822434 5.801270 10.916240 23 6 0 2.016667 5.281561 10.396189 24 6 0 2.265144 5.349543 9.018672 25 6 0 1.326785 5.924720 8.175830 26 6 0 0.059179 9.650890 2.719802 27 6 0 1.176792 9.302226 1.959866 28 6 0 1.284517 9.731906 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808048 10.865454 0.782487 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978287 11.847492 6.164127 33 1 0 0.877797 12.587144 3.489897 34 1 0 0.930485 8.013152 5.323460 35 1 0 -2.212014 8.965297 4.135444 36 1 0 -2.731215 7.072878 8.956083 37 1 0 -1.014760 6.796950 10.485666 38 1 0 0.635312 5.758321 11.983835 39 1 0 3.189806 4.949181 8.616819 40 1 0 1.514905 5.971648 7.109107 41 1 0 1.957089 8.698101 2.405430 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601444 11.471643 0.359179 44 1 0 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6.333314 9.534108 4.991318 5.910091 18 C 2.544037 6.352747 8.790160 4.090193 5.328089 19 C 8.191611 11.589320 12.279616 8.003525 9.164558 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728507 10.848157 6.091710 7.029818 22 C 6.076025 9.956750 11.648550 6.980411 7.942009 23 C 6.766862 10.229111 11.236558 6.788440 7.994279 24 C 6.296972 9.321841 9.933941 5.631916 7.136098 25 C 4.981515 8.000395 8.992375 4.493183 6.111280 26 C 5.262791 2.376571 3.625742 2.356061 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669792 28 C 7.592982 4.080524 1.342497 4.030982 4.693090 29 C 7.835973 3.617952 2.350964 4.944110 5.172417 30 C 6.920039 2.344263 3.608636 4.795567 4.737568 31 C 5.599669 1.355821 4.067471 3.684479 3.704402 32 H 7.964620 6.958415 6.885645 4.787621 3.123314 33 H 6.800472 3.471057 5.011639 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833728 37 H 4.426249 8.734582 11.373279 6.590878 7.275793 38 H 6.774122 10.818127 12.696023 8.001180 8.788896 39 H 7.122378 9.764995 9.777268 5.820690 7.467604 40 H 4.923661 7.381824 7.984363 3.644955 5.616504 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505945 2.593898 5.987967 6.142121 43 H 7.358552 2.554592 4.508891 5.765123 5.469803 44 H 4.161919 2.314435 6.137414 3.360147 2.074141 45 H 3.484466 3.837618 6.773775 2.732957 2.039984 46 H 4.214193 4.653057 5.476698 2.616751 5.173929 47 H 3.468746 4.393657 6.576745 3.938781 5.960585 48 H 4.611252 3.474216 4.883679 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165485 11.236730 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921113 0.000000 11 C 2.204493 1.320416 5.658979 11.327912 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468596 13 C 3.304727 4.413365 2.976946 10.026390 4.294693 14 C 4.604098 5.899600 2.479498 10.055602 5.724805 15 C 5.738563 6.934632 3.173093 10.363772 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991103 8.019418 2.306489 7.761467 7.307831 18 C 5.207082 7.343687 1.378451 6.864029 6.510040 19 C 8.227821 10.359762 6.488553 1.162767 9.069284 20 C 5.596152 7.837635 2.462670 5.394483 6.811161 21 C 6.499743 8.758600 3.732138 4.832547 7.669969 22 C 7.229025 9.479573 4.877438 3.510004 8.287608 23 C 7.167905 9.369278 5.090806 2.592462 8.130440 24 C 6.354303 8.509321 4.251788 3.512689 7.318762 25 C 5.518122 7.705860 2.870716 4.835513 6.619446 26 C 4.054978 4.392935 4.434675 11.366158 4.686265 27 C 4.436871 4.494141 5.194004 11.538958 4.815099 28 C 5.530633 5.086086 6.543594 12.854694 5.677268 29 C 6.223351 5.561146 7.216237 13.942414 6.358489 30 C 5.958082 5.475217 6.695392 13.809971 6.260958 31 C 4.942624 4.912744 5.369343 12.587760 5.475552 32 H 2.100226 2.150186 6.322133 9.609769 1.081661 33 H 3.233278 2.147509 6.161341 12.277528 3.145338 34 H 3.209975 4.980020 1.939929 8.177896 4.338846 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857942 8.908112 3.349940 7.715719 8.158521 37 H 6.858385 9.077583 4.072207 5.636128 8.055242 38 H 8.055171 10.287815 5.836282 3.489896 9.081651 39 H 6.625086 8.659691 4.892243 3.495313 7.467215 40 H 5.117414 7.194202 2.523084 5.650477 6.195337 41 H 4.219165 4.538858 4.937982 10.732935 4.603419 42 H 7.173532 6.291077 8.289605 14.944963 7.188419 43 H 6.753634 6.154172 7.454869 14.720719 7.032643 44 H 3.256412 3.964565 4.097184 10.995535 4.117108 45 H 2.506692 4.183898 2.765159 9.239674 3.738895 46 H 5.634494 6.952889 2.992045 9.638414 6.658673 47 H 6.632909 7.925450 3.468256 10.536369 7.740585 48 H 6.093628 6.953549 4.180960 11.328240 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208046 4.788177 4.820241 3.915466 4.674643 18 C 6.664433 4.388017 4.275552 3.671816 4.348051 19 C 10.364872 8.981363 8.941574 8.924030 9.262664 20 C 7.375878 5.370806 5.290337 4.935094 5.478706 21 C 8.362443 6.411664 6.534248 6.147628 6.770246 22 C 9.241421 7.494031 7.602548 7.346149 7.885108 23 C 9.245765 7.690050 7.640434 7.546368 7.933459 24 C 8.361182 6.846816 6.609642 6.600962 6.870132 25 C 7.385038 5.646675 5.353202 5.238649 5.560267 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623593 3.667086 28 C 4.395231 4.725833 3.809248 4.771638 4.660695 29 C 4.718087 5.085877 4.353233 5.125936 5.099413 30 C 4.397957 4.398238 3.851348 4.424173 4.640331 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878676 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746469 5.879526 4.951718 5.673792 37 H 8.603109 6.560160 6.823094 6.313133 7.049171 38 H 10.077543 8.354325 8.563908 8.277697 8.864933 39 H 8.611914 7.306350 6.952726 7.077462 7.211550 40 H 6.837037 5.160015 4.636966 4.613527 4.786585 41 H 3.993248 3.821021 2.723372 3.863664 3.820092 42 H 5.551339 6.133885 5.437070 6.177024 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381998 28 C 6.129810 8.534524 7.914648 11.883454 8.762108 29 C 6.579097 8.991439 8.559316 12.931490 9.557758 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505552 7.773930 32 H 6.741478 7.896106 7.011021 8.851193 7.099612 33 H 5.736688 7.635838 7.223042 11.285565 8.081095 34 H 2.449662 4.201274 3.186523 7.115457 3.795534 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784111 6.917901 42 H 7.643606 10.058281 9.635940 13.949760 10.628322 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392241 5.150887 5.019919 9.901032 6.141739 45 H 2.548461 3.918940 3.537073 8.146974 4.487901 46 H 2.767501 4.802516 4.192118 8.574516 5.087112 47 H 2.691467 4.483716 4.393810 9.427053 5.577739 48 H 3.436176 5.707922 5.404757 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043724 9.087559 9.047084 7.940002 6.727512 27 C 8.712145 9.622831 9.383106 8.163023 7.075892 28 C 10.095522 11.006739 10.743114 9.501270 8.438007 29 C 10.854727 11.865662 11.728578 10.541325 9.396702 30 C 10.334792 11.445408 11.470926 10.378079 9.144937 31 C 8.979941 10.114065 10.200405 9.159590 7.895196 32 H 7.863262 8.312568 8.054176 7.301139 6.793868 33 H 9.097788 10.059906 10.117581 9.212760 8.157662 34 H 5.122230 6.015254 5.862931 4.746653 3.557333 35 H 6.804017 8.074536 8.405271 7.547485 6.171947 36 H 2.933090 4.252954 5.274951 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265557 9.061620 8.690716 7.419078 6.433230 42 H 11.932219 12.932248 12.766461 11.558678 10.435732 43 H 11.063348 12.226195 12.334887 11.287933 10.022121 44 H 7.104898 8.264780 8.581047 7.804165 6.566979 45 H 5.426129 6.531030 6.836355 6.118688 4.925847 46 H 6.444849 7.430744 7.308452 6.149018 4.919345 47 H 6.777247 7.931299 8.083840 7.115970 5.805073 48 H 7.833632 8.935936 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264914 7.268800 33 H 3.144005 3.636080 4.050618 4.069372 3.624411 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041121 4.999203 5.054947 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213569 37 H 8.343079 9.152517 10.522663 11.167957 10.523646 38 H 10.065105 10.645770 12.031839 12.861317 12.395010 39 H 8.165887 8.204648 9.489153 10.621792 10.600088 40 H 5.909481 6.141803 7.481230 8.488873 8.328959 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323533 3.655209 4.737291 5.442468 5.225147 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667162 3.192811 3.930581 4.238959 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127975 4.160725 0.000000 34 H 4.436905 4.969707 4.928096 0.000000 35 H 2.830111 7.123372 4.804314 3.491885 0.000000 36 H 7.853696 8.695365 8.562200 5.242910 5.204746 37 H 9.145781 8.313495 9.276255 5.649026 6.816192 38 H 11.047803 9.062146 10.901312 7.037896 8.943668 39 H 9.458347 7.363701 9.485209 5.033753 8.086506 40 H 7.138379 6.441023 7.567653 2.774494 5.629790 41 H 3.369232 5.303934 4.179186 3.168276 4.521699 42 H 3.390745 8.052880 4.836595 6.932970 6.062348 43 H 2.135914 8.060527 4.146368 6.558652 4.573264 44 H 2.800123 5.152982 2.699871 3.637907 2.572082 45 H 4.103608 4.586087 3.797627 2.551770 3.016623 46 H 4.248955 7.402227 6.237032 2.666748 3.062500 47 H 4.430938 8.585879 6.843247 3.901285 2.516595 48 H 3.068137 7.892709 5.739319 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315594 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958041 2.474657 0.000000 41 H 8.217822 8.816830 10.106199 7.359032 5.454691 42 H 11.094025 12.251204 13.933169 11.597924 9.507674 43 H 9.722771 11.168827 13.144496 11.562319 9.247870 44 H 6.042570 7.113352 9.072069 8.320293 6.123836 45 H 4.824903 5.522090 7.348615 6.693089 4.614364 46 H 5.813771 6.882160 8.457146 6.374367 4.037611 47 H 5.374003 6.966384 8.862348 7.533013 5.145524 48 H 6.704005 8.113989 9.926097 8.087152 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522598 0.000000 45 H 4.568102 7.197554 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060038 4.768068 4.402617 47 H 4.898590 6.877920 5.989140 4.920125 4.819583 48 H 3.556892 5.136202 4.548398 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714694492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000024 0.000013 -0.000019 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3468. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000117 -0.000000828 -0.000000594 2 9 0.000000036 0.000000001 -0.000000043 3 9 0.000000772 0.000001225 0.000000479 4 8 0.000000242 0.000000332 -0.000000028 5 7 -0.000000518 0.000000055 0.000000676 6 7 -0.000000597 0.000000370 0.000000564 7 7 -0.000000388 0.000000523 0.000001207 8 7 -0.000000007 -0.000000262 -0.000000427 9 7 -0.000000379 -0.000000361 -0.000000136 10 6 -0.000000535 0.000000519 0.000000891 11 6 -0.000000517 0.000000291 0.000000783 12 6 -0.000000199 0.000000042 0.000000211 13 6 0.000000042 0.000000087 -0.000000020 14 6 0.000000253 -0.000000150 -0.000000353 15 6 0.000000557 0.000000019 -0.000000481 16 6 0.000000133 -0.000000405 -0.000000308 17 6 -0.000000288 -0.000000802 -0.000000649 18 6 -0.000000112 -0.000000599 -0.000000413 19 6 -0.000000235 -0.000000480 -0.000000072 20 6 -0.000000144 -0.000000544 -0.000000374 21 6 -0.000000410 -0.000000836 -0.000000421 22 6 -0.000000473 -0.000000758 -0.000000373 23 6 -0.000000223 -0.000000486 -0.000000201 24 6 -0.000000006 -0.000000214 -0.000000100 25 6 -0.000000064 -0.000000145 -0.000000270 26 6 0.000000263 0.000000363 0.000000114 27 6 0.000000461 0.000000692 0.000000269 28 6 0.000000592 0.000000935 0.000000333 29 6 0.000000606 0.000000813 0.000000303 30 6 0.000000355 0.000000528 0.000000198 31 6 0.000000218 0.000000333 0.000000061 32 1 -0.000000740 0.000000542 0.000001118 33 1 -0.000000456 0.000000434 0.000000654 34 1 0.000000085 0.000000058 0.000000185 35 1 0.000000161 -0.000000215 -0.000000348 36 1 -0.000000349 -0.000001063 -0.000000772 37 1 -0.000000536 -0.000001058 -0.000000494 38 1 -0.000000607 -0.000000976 -0.000000378 39 1 0.000000118 0.000000035 -0.000000074 40 1 0.000000195 -0.000000044 -0.000000198 41 1 0.000000483 0.000000762 0.000000307 42 1 0.000000683 0.000001020 0.000000375 43 1 0.000000341 0.000000450 0.000000121 44 1 -0.000000374 -0.000000116 0.000000176 45 1 -0.000000396 -0.000000214 0.000000161 46 1 0.000000690 0.000000139 -0.000000451 47 1 0.000000673 -0.000000187 -0.000000758 48 1 0.000000714 0.000000178 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000040 Search for a local minimum. Step number 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 19 115 DE= 4.55D-12 DEPred=-2.44D-11 R=-1.87D-01 Trust test=-1.87D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00204 0.00263 0.00303 0.00354 0.00666 Eigenvalues --- 0.00819 0.00968 0.01413 0.01587 0.01634 Eigenvalues --- 0.01798 0.01881 0.02030 0.02065 0.02069 Eigenvalues --- 0.02129 0.02142 0.02170 0.02177 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02258 0.02268 0.02302 0.02395 Eigenvalues --- 0.02443 0.02480 0.02962 0.03151 0.04452 Eigenvalues --- 0.04715 0.04858 0.05211 0.05424 0.05560 Eigenvalues --- 0.05608 0.06034 0.06531 0.06820 0.07285 Eigenvalues --- 0.07480 0.08317 0.08912 0.09673 0.12589 Eigenvalues --- 0.15072 0.15390 0.15853 0.15936 0.15983 Eigenvalues --- 0.15996 0.16003 0.16007 0.16012 0.16016 Eigenvalues --- 0.16050 0.16120 0.16166 0.16948 0.18846 Eigenvalues --- 0.19155 0.19829 0.21247 0.21923 0.22056 Eigenvalues --- 0.22337 0.22848 0.23058 0.23521 0.23753 Eigenvalues --- 0.24030 0.24436 0.24831 0.24875 0.24979 Eigenvalues --- 0.25104 0.25183 0.25371 0.25867 0.26712 Eigenvalues --- 0.27937 0.29240 0.30175 0.30646 0.31406 Eigenvalues --- 0.33080 0.33346 0.33828 0.34459 0.34531 Eigenvalues --- 0.34615 0.34712 0.34815 0.35108 0.35340 Eigenvalues --- 0.35418 0.35470 0.35486 0.35507 0.35529 Eigenvalues --- 0.35711 0.36000 0.36124 0.36248 0.36683 Eigenvalues --- 0.38720 0.39825 0.41367 0.42454 0.42537 Eigenvalues --- 0.43273 0.44371 0.45413 0.45746 0.46593 Eigenvalues --- 0.46873 0.46960 0.47231 0.47701 0.47895 Eigenvalues --- 0.48075 0.48371 0.49770 0.50904 0.51674 Eigenvalues --- 0.52869 0.53543 0.54529 0.56096 0.59244 Eigenvalues --- 0.63336 0.67312 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.39463926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54213 0.45787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 -0.00000 2.53695 R5 2.64915 0.00000 -0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 -0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 -0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 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-0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01149 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.576411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976563 6.690077 2 9 0 -2.017278 10.804803 2.789887 3 9 0 2.371015 9.380277 -0.060158 4 8 0 1.086113 8.435272 4.457242 5 7 0 1.114037 11.201015 5.099612 6 7 0 2.097948 10.929548 5.983437 7 7 0 2.721426 12.601908 4.591107 8 7 0 -0.484287 7.381157 6.490650 9 7 0 3.759689 4.203446 11.983765 10 6 0 3.035320 11.794280 5.636914 11 6 0 1.504544 12.195395 4.278946 12 6 0 -0.112846 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348772 8.336830 4.372332 15 6 0 -1.355684 7.109370 3.451679 16 6 0 -1.468507 7.891452 5.803968 17 6 0 -2.181130 7.280775 8.049669 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978830 4.687708 11.271180 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106627 6.377048 10.065284 22 6 0 0.822421 5.801246 10.916236 23 6 0 2.016671 5.281570 10.396190 24 6 0 2.265161 5.349583 9.018677 25 6 0 1.326800 5.924755 8.175835 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176788 9.302221 1.959864 28 6 0 1.284513 9.731901 0.645654 29 6 0 0.311472 10.509840 0.036799 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435050 2.095241 32 1 0 3.978297 11.847473 6.164130 33 1 0 0.877815 12.587133 3.489891 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965305 4.135448 36 1 0 -2.731221 7.072870 8.956080 37 1 0 -1.014789 6.796894 10.485661 38 1 0 0.635287 5.758272 11.983829 39 1 0 3.189836 4.949247 8.616827 40 1 0 1.514931 5.971706 7.109115 41 1 0 1.957083 8.698094 2.405427 42 1 0 0.430829 10.827306 -0.992944 43 1 0 -1.601442 11.471648 0.359180 44 1 0 -0.937904 11.093215 4.816801 45 1 0 -0.267783 10.114799 6.135103 46 1 0 -0.468133 6.498718 3.631732 47 1 0 -2.243978 6.499165 3.635058 48 1 0 -1.360434 7.415295 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909569 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435518 3.911130 5.614117 2.839499 0.000000 6 N 5.901493 5.210508 6.244986 3.094267 1.350156 7 N 7.622765 5.378595 5.668859 4.478061 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368174 9 N 9.351332 12.707425 13.182719 9.039076 10.166465 10 C 7.187350 5.883313 6.222969 4.058813 2.081342 11 C 6.600501 4.068694 5.244376 3.787532 1.347138 12 C 4.086382 3.019577 5.827838 2.423105 1.444259 13 C 4.035699 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717676 3.812073 5.601634 2.954919 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333318 9.534109 4.991319 5.910097 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191612 11.589317 12.279612 8.003522 9.164545 20 C 3.984007 7.639901 9.493464 4.770419 6.039046 21 C 4.701755 8.728516 10.848165 6.091720 7.029835 22 C 6.076025 9.956758 11.648556 6.980418 7.942020 23 C 6.766863 10.229110 11.236555 6.788437 7.994268 24 C 6.296974 9.321831 9.933929 5.631902 7.136065 25 C 4.981517 8.000384 8.992363 4.493168 6.111247 26 C 5.262794 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920043 2.344263 3.608636 4.795567 4.737570 31 C 5.599674 1.355821 4.067471 3.684480 3.704404 32 H 7.964626 6.958418 6.885650 4.787621 3.123314 33 H 6.800485 3.471061 5.011628 4.268150 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242857 10.613646 6.055387 6.833736 37 H 4.426248 8.734601 11.373295 6.590896 7.275831 38 H 6.774121 10.818139 12.696034 8.001192 8.788919 39 H 7.122380 9.764978 9.777247 5.820667 7.467554 40 H 4.923664 7.381806 7.984342 3.644924 5.616449 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142122 43 H 7.358557 2.554592 4.508891 5.765124 5.469805 44 H 4.161933 2.314435 6.137412 3.360147 2.074141 45 H 3.484475 3.837617 6.773775 2.732958 2.039984 46 H 4.214188 4.653055 5.476696 2.616751 5.173928 47 H 3.468735 4.393657 6.576746 3.938782 5.960585 48 H 4.611246 3.474213 4.883681 3.353692 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165466 11.236706 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921087 0.000000 11 C 2.204493 1.320416 5.658973 11.327893 2.085245 12 C 2.429163 3.602034 3.377887 10.060023 3.468596 13 C 3.304729 4.413364 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934630 3.173097 10.363779 6.782665 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991107 8.019424 2.306489 7.761469 7.307835 18 C 5.207080 7.343685 1.378452 6.864030 6.510037 19 C 8.227803 10.359740 6.488553 1.162767 9.069262 20 C 5.596144 7.837627 2.462670 5.394484 6.811152 21 C 6.499760 8.758618 3.732141 4.832547 7.669986 22 C 7.229036 9.479583 4.877440 3.510004 8.287619 23 C 7.167890 9.369260 5.090806 2.592462 8.130420 24 C 6.354262 8.509276 4.251786 3.512689 7.318714 25 C 5.518082 7.705818 2.870713 4.835513 6.619401 26 C 4.054982 4.392935 4.434674 11.366154 4.686268 27 C 4.436876 4.494138 5.194004 11.538955 4.815101 28 C 5.530638 5.086084 6.543594 12.854690 5.677271 29 C 6.223355 5.561146 7.216237 13.942410 6.358492 30 C 5.958086 5.475219 6.695392 13.809968 6.260962 31 C 4.942627 4.912746 5.369343 12.587757 5.475556 32 H 2.100226 2.150186 6.322124 9.609739 1.081661 33 H 3.233278 2.147509 6.161336 12.277512 3.145338 34 H 3.209973 4.980013 1.939927 8.177893 4.338841 35 H 5.084201 6.145841 3.322882 10.951376 6.147522 36 H 6.857947 8.908121 3.349940 7.715723 8.158527 37 H 6.858424 9.077625 4.072213 5.636127 8.055284 38 H 8.055195 10.287841 5.836285 3.489896 9.081677 39 H 6.625025 8.659622 4.892239 3.495314 7.467143 40 H 5.117348 7.194135 2.523079 5.650477 6.195266 41 H 4.219169 4.538853 4.937981 10.732931 4.603420 42 H 7.173536 6.291078 8.289605 14.944959 7.188423 43 H 6.753638 6.154176 7.454869 14.720716 7.032648 44 H 3.256412 3.964566 4.097183 10.995529 4.117108 45 H 2.506690 4.183898 2.765156 9.239668 3.738895 46 H 5.634495 6.952885 2.992051 9.638423 6.658672 47 H 6.632909 7.925448 3.468259 10.536377 7.740584 48 H 6.093631 6.953549 4.180963 11.328248 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523559 1.504088 2.481461 17 C 7.208054 4.788184 4.820244 3.915466 4.674639 18 C 6.664433 4.388019 4.275554 3.671816 4.348052 19 C 10.364856 8.981357 8.941571 8.924031 9.262670 20 C 7.375872 5.370805 5.290337 4.935094 5.478709 21 C 8.362460 6.411680 6.534258 6.147631 6.770245 22 C 9.241432 7.494042 7.602556 7.346152 7.885109 23 C 9.245752 7.690045 7.640431 7.546369 7.933465 24 C 8.361145 6.846795 6.609630 6.600961 6.870141 25 C 7.385003 5.646653 5.353189 5.238647 5.560277 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640331 31 C 3.703085 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878674 5.915730 34 H 4.348762 2.649793 1.923948 2.490864 3.089811 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127580 5.746477 5.879529 4.951717 5.673788 37 H 8.603149 6.560192 6.823114 6.313140 7.049167 38 H 10.077568 8.354345 8.563921 8.277701 8.864932 39 H 8.611857 7.306316 6.952705 7.077458 7.211563 40 H 6.836978 5.159976 4.636941 4.613522 4.786601 41 H 3.993242 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063774 43 H 5.053269 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030345 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763014 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883451 8.762108 29 C 6.579097 8.991441 8.559317 12.931487 9.557758 30 C 5.873344 8.218711 7.969337 12.748243 9.103310 31 C 4.531327 6.856553 6.616183 11.505549 7.773930 32 H 6.741475 7.896108 7.011017 8.851166 7.099601 33 H 5.736689 7.635847 7.223043 11.285550 8.081091 34 H 2.449661 4.201275 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607069 2.939323 37 H 4.829303 2.743821 2.729642 4.584179 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408407 39 H 6.186187 5.882599 4.633901 2.675541 3.408173 40 H 3.780176 4.032266 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917899 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517760 8.777418 8.669674 13.640839 9.878353 44 H 3.392245 5.150897 5.019924 9.901027 6.141740 45 H 2.548462 3.918948 3.537076 8.146969 4.487901 46 H 2.767501 4.802513 4.192121 8.574525 5.087118 47 H 2.691466 4.483710 4.393809 9.427060 5.577741 48 H 3.436175 5.707919 5.404758 10.243026 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043734 9.087566 9.047081 7.939990 6.727499 27 C 8.712154 9.622838 9.383104 8.163011 7.075880 28 C 10.095531 11.006745 10.743112 9.501258 8.437995 29 C 10.854736 11.865668 11.728576 10.541314 9.396691 30 C 10.334801 11.445415 11.470924 10.378068 9.144926 31 C 8.979951 10.114072 10.200403 9.159579 7.895185 32 H 7.863279 8.312577 8.054154 7.301086 6.793819 33 H 9.097806 10.059918 10.117569 9.212727 8.157630 34 H 5.122238 6.015260 5.862929 4.746641 3.557317 35 H 6.804020 8.074538 8.405271 7.547482 6.171943 36 H 2.933086 4.252953 5.274954 5.285591 4.288878 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265565 9.061626 8.690713 7.419065 6.433217 42 H 11.932228 12.932254 12.766458 11.558667 10.435721 43 H 11.063358 12.226202 12.334885 11.287923 10.022111 44 H 7.104915 8.264792 8.581043 7.804146 6.566960 45 H 5.426148 6.531043 6.836351 6.118667 4.925824 46 H 6.444849 7.430747 7.308460 6.149032 4.919358 47 H 6.777241 7.931296 8.083847 7.115985 5.805089 48 H 7.833632 8.935938 8.936114 7.822007 6.540067 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657085 6.495051 7.264919 7.268805 33 H 3.144000 3.636071 4.050609 4.069365 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343098 9.152535 10.522680 11.167975 10.523665 38 H 10.065117 10.645782 12.031850 12.861329 12.395022 39 H 8.165867 8.204627 9.489132 10.621773 10.600070 40 H 5.909457 6.141780 7.481209 8.488853 8.328940 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655207 4.737288 5.442465 5.225145 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969702 4.928090 0.000000 35 H 2.830112 7.123371 4.804315 3.491884 0.000000 36 H 7.853699 8.695369 8.562211 5.242911 5.204745 37 H 9.145800 8.313537 9.276294 5.649043 6.816198 38 H 11.047815 9.062173 10.901337 7.037907 8.943672 39 H 9.458328 7.363621 9.485158 5.033732 8.086500 40 H 7.138359 6.440947 7.567600 2.774462 5.629784 41 H 3.369232 5.303937 4.179175 3.168277 4.521699 42 H 3.390745 8.052886 4.836589 6.932970 6.062350 43 H 2.135914 8.060532 4.146369 6.558652 4.573266 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248952 7.402226 6.237025 2.666752 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315582 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299507 4.958349 4.303132 0.000000 40 H 4.759585 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816846 10.106210 7.359010 5.454665 42 H 11.094027 12.251221 13.933181 11.597905 9.507654 43 H 9.722774 11.168846 13.144508 11.562301 9.247852 44 H 6.042582 7.113386 9.072091 8.320263 6.123802 45 H 4.824912 5.522126 7.348636 6.693057 4.614324 46 H 5.813768 6.882157 8.457146 6.374384 4.037633 47 H 5.373995 6.966370 8.862340 7.533035 5.145550 48 H 6.704000 8.113988 9.926098 8.087164 5.701087 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397846 6.060035 4.768068 4.402618 47 H 4.898591 6.877921 5.989141 4.920126 4.819583 48 H 3.556895 5.136203 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716630312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2568. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3124 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2568. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000103 -0.000000776 -0.000000663 2 9 0.000000055 -0.000000011 -0.000000047 3 9 0.000000790 0.000001221 0.000000475 4 8 0.000000192 0.000000290 0.000000098 5 7 -0.000000422 0.000000290 0.000000456 6 7 -0.000000468 0.000000177 0.000000756 7 7 -0.000000701 0.000000559 0.000000979 8 7 0.000000045 -0.000000330 -0.000000274 9 7 -0.000000301 -0.000000424 -0.000000060 10 6 -0.000000598 0.000000442 0.000000991 11 6 -0.000000418 0.000000423 0.000000753 12 6 -0.000000330 -0.000000069 0.000000208 13 6 0.000000102 0.000000152 0.000000037 14 6 0.000000225 -0.000000129 -0.000000312 15 6 0.000000591 0.000000004 -0.000000511 16 6 -0.000000004 -0.000000347 -0.000000443 17 6 -0.000000167 -0.000000853 -0.000000646 18 6 -0.000000122 -0.000000597 -0.000000364 19 6 -0.000000374 -0.000000383 -0.000000210 20 6 -0.000000171 -0.000000526 -0.000000413 21 6 -0.000000387 -0.000000792 -0.000000425 22 6 -0.000000390 -0.000000778 -0.000000338 23 6 -0.000000250 -0.000000469 -0.000000232 24 6 -0.000000062 -0.000000207 -0.000000144 25 6 0.000000009 -0.000000259 -0.000000189 26 6 0.000000267 0.000000372 0.000000130 27 6 0.000000455 0.000000696 0.000000264 28 6 0.000000587 0.000000922 0.000000361 29 6 0.000000569 0.000000837 0.000000301 30 6 0.000000377 0.000000521 0.000000166 31 6 0.000000217 0.000000304 0.000000098 32 1 -0.000000699 0.000000541 0.000001145 33 1 -0.000000366 0.000000381 0.000000766 34 1 0.000000114 0.000000122 0.000000035 35 1 0.000000147 -0.000000251 -0.000000361 36 1 -0.000000338 -0.000001090 -0.000000740 37 1 -0.000000550 -0.000001009 -0.000000489 38 1 -0.000000611 -0.000000949 -0.000000386 39 1 0.000000082 0.000000018 -0.000000066 40 1 0.000000172 -0.000000053 -0.000000197 41 1 0.000000486 0.000000767 0.000000300 42 1 0.000000682 0.000001019 0.000000377 43 1 0.000000339 0.000000444 0.000000131 44 1 -0.000000341 -0.000000127 0.000000185 45 1 -0.000000393 -0.000000210 0.000000156 46 1 0.000000674 0.000000140 -0.000000450 47 1 0.000000672 -0.000000177 -0.000000751 48 1 0.000000717 0.000000173 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 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 19 116 DE= -5.28D-11 DEPred=-1.58D-11 R= 3.35D+00 Trust test= 3.35D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00251 0.00298 0.00333 0.00367 0.00657 Eigenvalues --- 0.00815 0.00967 0.01422 0.01565 0.01633 Eigenvalues --- 0.01798 0.01880 0.02028 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02167 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02208 0.02227 0.02234 Eigenvalues --- 0.02250 0.02256 0.02267 0.02303 0.02395 Eigenvalues --- 0.02440 0.02480 0.02961 0.03140 0.04459 Eigenvalues --- 0.04704 0.04906 0.05185 0.05395 0.05550 Eigenvalues --- 0.05604 0.05987 0.06508 0.06758 0.06909 Eigenvalues --- 0.07459 0.08315 0.08884 0.09674 0.12578 Eigenvalues --- 0.14907 0.15319 0.15845 0.15936 0.15982 Eigenvalues --- 0.15996 0.16003 0.16007 0.16013 0.16016 Eigenvalues --- 0.16051 0.16118 0.16160 0.16951 0.18764 Eigenvalues --- 0.19151 0.19821 0.21238 0.21651 0.22045 Eigenvalues --- 0.22368 0.22763 0.23063 0.23494 0.23733 Eigenvalues --- 0.24020 0.24433 0.24828 0.24871 0.24965 Eigenvalues --- 0.25097 0.25158 0.25350 0.25866 0.26714 Eigenvalues --- 0.27896 0.29217 0.30156 0.30615 0.31297 Eigenvalues --- 0.33067 0.33376 0.33744 0.34449 0.34531 Eigenvalues --- 0.34614 0.34712 0.34808 0.35091 0.35340 Eigenvalues --- 0.35418 0.35469 0.35487 0.35508 0.35529 Eigenvalues --- 0.35707 0.35996 0.36082 0.36242 0.36661 Eigenvalues --- 0.38704 0.39811 0.41335 0.42402 0.42508 Eigenvalues --- 0.43288 0.44386 0.45413 0.45787 0.46596 Eigenvalues --- 0.46868 0.46952 0.47020 0.47696 0.47896 Eigenvalues --- 0.48074 0.48368 0.49736 0.50834 0.51335 Eigenvalues --- 0.52827 0.53521 0.54532 0.55979 0.59205 Eigenvalues --- 0.63139 0.67258 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.34134769D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51408269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 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2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24155 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 0.00000 0.00000 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0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.234860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976567 6.690078 2 9 0 -2.017279 10.804799 2.789886 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086115 8.435274 4.457244 5 7 0 1.114032 11.201019 5.099612 6 7 0 2.097945 10.929553 5.983435 7 7 0 2.721414 12.601920 4.591107 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759684 4.203434 11.983763 10 6 0 3.035313 11.794290 5.636912 11 6 0 1.504534 12.195402 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280780 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978826 4.687699 11.271179 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106617 6.377066 10.065286 22 6 0 0.822429 5.801260 10.916238 23 6 0 2.016668 5.281564 10.396189 24 6 0 2.265150 5.349558 9.018674 25 6 0 1.326790 5.924733 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978291 11.847486 6.164126 33 1 0 0.877802 12.587139 3.489894 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956082 37 1 0 -1.014771 6.796929 10.485665 38 1 0 0.635303 5.758302 11.983833 39 1 0 3.189817 4.949205 8.616822 40 1 0 1.514915 5.971670 7.109110 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601443 11.471645 0.359179 44 1 0 -0.937908 11.093212 4.816802 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468125 6.498717 3.631734 47 1 0 -2.243970 6.499160 3.635057 48 1 0 -1.360426 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435511 3.911129 5.614116 2.839501 0.000000 6 N 5.901489 5.210507 6.244981 3.094267 1.350156 7 N 7.622758 5.378592 5.668859 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707427 13.182720 9.039078 10.166475 10 C 7.187345 5.883310 6.222965 4.058815 2.081342 11 C 6.600493 4.068691 5.244379 3.787536 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910093 18 C 2.544037 6.352748 8.790160 4.090193 5.328090 19 C 8.191612 11.589319 12.279614 8.003524 9.164554 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728511 10.848160 6.091714 7.029825 22 C 6.076025 9.956753 11.648551 6.980413 7.942013 23 C 6.766862 10.229111 11.236557 6.788438 7.994276 24 C 6.296973 9.321838 9.933936 5.631911 7.136086 25 C 4.981516 8.000391 8.992370 4.493177 6.111268 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964623 6.958416 6.885644 4.787622 3.123314 33 H 6.800475 3.471058 5.011635 4.268155 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055386 6.833730 37 H 4.426248 8.734590 11.373285 6.590885 7.275808 38 H 6.774122 10.818132 12.696027 8.001185 8.788905 39 H 7.122378 9.764989 9.777260 5.820681 7.467585 40 H 4.923662 7.381817 7.984355 3.644943 5.616483 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142120 43 H 7.358555 2.554592 4.508891 5.765124 5.469803 44 H 4.161923 2.314435 6.137413 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476698 2.616751 5.173928 47 H 3.468742 4.393658 6.576747 3.938781 5.960585 48 H 4.611250 3.474215 4.883682 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165479 11.236722 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921105 0.000000 11 C 2.204493 1.320416 5.658977 11.327906 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468597 13 C 3.304728 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991105 8.019420 2.306489 7.761468 7.307833 18 C 5.207082 7.343686 1.378451 6.864030 6.510040 19 C 8.227815 10.359755 6.488553 1.162767 9.069277 20 C 5.596150 7.837633 2.462669 5.394483 6.811159 21 C 6.499750 8.758608 3.732139 4.832547 7.669976 22 C 7.229031 9.479578 4.877439 3.510004 8.287614 23 C 7.167900 9.369272 5.090806 2.592462 8.130434 24 C 6.354289 8.509306 4.251788 3.512689 7.318745 25 C 5.518108 7.705845 2.870714 4.835513 6.619430 26 C 4.054979 4.392934 4.434675 11.366156 4.686266 27 C 4.436872 4.494139 5.194004 11.538956 4.815098 28 C 5.530634 5.086084 6.543594 12.854692 5.677267 29 C 6.223351 5.561144 7.216237 13.942412 6.358488 30 C 5.958083 5.475216 6.695392 13.809970 6.260958 31 C 4.942625 4.912744 5.369343 12.587759 5.475553 32 H 2.100226 2.150186 6.322131 9.609760 1.081661 33 H 3.233278 2.147509 6.161339 12.277523 3.145338 34 H 3.209975 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857944 8.908115 3.349940 7.715721 8.158523 37 H 6.858401 9.077599 4.072209 5.636128 8.055259 38 H 8.055181 10.287826 5.836283 3.489896 9.081663 39 H 6.625064 8.659666 4.892241 3.495314 7.467189 40 H 5.117390 7.194178 2.523082 5.650477 6.195311 41 H 4.219165 4.538855 4.937982 10.732933 4.603418 42 H 7.173532 6.291075 8.289605 14.944961 7.188418 43 H 6.753635 6.154171 7.454869 14.720718 7.032643 44 H 3.256412 3.964565 4.097183 10.995533 4.117108 45 H 2.506692 4.183898 2.765157 9.239672 3.738895 46 H 5.634494 6.952888 2.992047 9.638417 6.658672 47 H 6.632910 7.925449 3.468257 10.536371 7.740585 48 H 6.093629 6.953549 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364867 8.981361 8.941573 8.924031 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362450 6.411670 6.534251 6.147629 6.770245 22 C 9.241426 7.494035 7.602551 7.346150 7.885108 23 C 9.245761 7.690048 7.640433 7.546368 7.933461 24 C 8.361168 6.846808 6.609637 6.600962 6.870135 25 C 7.385025 5.646667 5.353197 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099414 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879527 4.951718 5.673791 37 H 8.603125 6.560172 6.823102 6.313136 7.049170 38 H 10.077553 8.354333 8.563913 8.277698 8.864932 39 H 8.611894 7.306337 6.952718 7.077461 7.211554 40 H 6.837015 5.160000 4.636956 4.613525 4.786591 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616183 11.505550 7.773930 32 H 6.741478 7.896107 7.011021 8.851185 7.099610 33 H 5.736688 7.635840 7.223042 11.285560 8.081094 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392242 5.150890 5.019921 9.901030 6.141739 45 H 2.548462 3.918942 3.537074 8.146972 4.487901 46 H 2.767501 4.802515 4.192120 8.574519 5.087114 47 H 2.691467 4.483714 4.393809 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087561 9.047083 7.939998 6.727507 27 C 8.712148 9.622834 9.383105 8.163018 7.075887 28 C 10.095525 11.006741 10.743113 9.501265 8.438003 29 C 10.854731 11.865664 11.728577 10.541320 9.396697 30 C 10.334795 11.445410 11.470925 10.378074 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863270 8.312573 8.054170 7.301121 6.793851 33 H 9.097795 10.059911 10.117577 9.212748 8.157650 34 H 5.122233 6.015256 5.862930 4.746648 3.557326 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690714 7.419072 6.433225 42 H 11.932223 12.932250 12.766459 11.558674 10.435728 43 H 11.063352 12.226198 12.334886 11.287929 10.022118 44 H 7.104904 8.264784 8.581045 7.804157 6.566971 45 H 5.426136 6.531035 6.836353 6.118680 4.925838 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083842 7.115974 5.805078 48 H 7.833632 8.935936 8.936110 7.822001 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264914 7.268800 33 H 3.144003 3.636076 4.050614 4.069368 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213571 37 H 8.343086 9.152524 10.522670 11.167964 10.523654 38 H 10.065109 10.645774 12.031843 12.861321 12.395015 39 H 8.165879 8.204640 9.489145 10.621784 10.600081 40 H 5.909472 6.141794 7.481222 8.488865 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969706 4.928094 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695367 8.562203 5.242910 5.204746 37 H 9.145788 8.313513 9.276269 5.649032 6.816195 38 H 11.047807 9.062158 10.901322 7.037900 8.943670 39 H 9.458340 7.363673 9.485190 5.033744 8.086503 40 H 7.138371 6.440996 7.567633 2.774482 5.629787 41 H 3.369232 5.303934 4.179182 3.168276 4.521699 42 H 3.390745 8.052879 4.836591 6.932970 6.062349 43 H 2.135914 8.060527 4.146367 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637907 2.572081 45 H 4.103608 4.586088 3.797627 2.551770 3.016622 46 H 4.248954 7.402227 6.237029 2.666749 3.062500 47 H 4.430939 8.585879 6.843247 3.901285 2.516596 48 H 3.068137 7.892711 5.739317 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359023 5.454681 42 H 11.094026 12.251210 13.933174 11.597916 9.507666 43 H 9.722772 11.168835 13.144500 11.562312 9.247864 44 H 6.042573 7.113365 9.072077 8.320281 6.123823 45 H 4.824905 5.522104 7.348623 6.693077 4.614348 46 H 5.813770 6.882159 8.457146 6.374373 4.037619 47 H 5.374000 6.966378 8.862344 7.533020 5.145533 48 H 6.704003 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496106 6.397848 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920125 4.819583 48 H 3.556894 5.136204 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715645521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000007 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3605 3439. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2522 512. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000000781 -0.000000635 2 9 0.000000054 -0.000000007 -0.000000038 3 9 0.000000785 0.000001218 0.000000480 4 8 0.000000176 0.000000284 0.000000138 5 7 -0.000000388 0.000000180 0.000000593 6 7 -0.000000545 0.000000251 0.000000634 7 7 -0.000000522 0.000000576 0.000001012 8 7 0.000000035 -0.000000293 -0.000000330 9 7 -0.000000326 -0.000000410 -0.000000080 10 6 -0.000000659 0.000000441 0.000000996 11 6 -0.000000469 0.000000374 0.000000775 12 6 -0.000000293 0.000000003 0.000000237 13 6 0.000000102 0.000000095 0.000000024 14 6 0.000000218 -0.000000120 -0.000000316 15 6 0.000000601 0.000000019 -0.000000509 16 6 0.000000074 -0.000000401 -0.000000377 17 6 -0.000000230 -0.000000864 -0.000000609 18 6 -0.000000131 -0.000000551 -0.000000475 19 6 -0.000000433 -0.000000338 -0.000000270 20 6 -0.000000175 -0.000000535 -0.000000380 21 6 -0.000000377 -0.000000828 -0.000000330 22 6 -0.000000370 -0.000000799 -0.000000372 23 6 -0.000000203 -0.000000499 -0.000000188 24 6 -0.000000022 -0.000000222 -0.000000032 25 6 0.000000036 -0.000000240 -0.000000242 26 6 0.000000247 0.000000383 0.000000136 27 6 0.000000459 0.000000694 0.000000260 28 6 0.000000603 0.000000917 0.000000343 29 6 0.000000564 0.000000837 0.000000307 30 6 0.000000375 0.000000525 0.000000168 31 6 0.000000228 0.000000292 0.000000094 32 1 -0.000000714 0.000000544 0.000001129 33 1 -0.000000402 0.000000412 0.000000708 34 1 0.000000119 0.000000134 0.000000005 35 1 0.000000147 -0.000000244 -0.000000364 36 1 -0.000000354 -0.000001082 -0.000000747 37 1 -0.000000557 -0.000001041 -0.000000501 38 1 -0.000000631 -0.000000964 -0.000000413 39 1 0.000000084 0.000000050 -0.000000082 40 1 0.000000184 -0.000000033 -0.000000199 41 1 0.000000484 0.000000762 0.000000298 42 1 0.000000680 0.000001022 0.000000373 43 1 0.000000342 0.000000448 0.000000126 44 1 -0.000000351 -0.000000123 0.000000191 45 1 -0.000000389 -0.000000219 0.000000124 46 1 0.000000668 0.000000140 -0.000000449 47 1 0.000000669 -0.000000179 -0.000000751 48 1 0.000000713 0.000000173 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000483 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 0.000000027 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 19 117 DE= 4.41D-11 DEPred=-2.23D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00255 0.00265 0.00304 0.00356 0.00667 Eigenvalues --- 0.00821 0.00967 0.01415 0.01582 0.01634 Eigenvalues --- 0.01798 0.01881 0.02030 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02186 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02268 0.02301 0.02395 Eigenvalues --- 0.02442 0.02480 0.02962 0.03142 0.04465 Eigenvalues --- 0.04716 0.04879 0.05193 0.05415 0.05554 Eigenvalues --- 0.05608 0.05994 0.06492 0.06680 0.06919 Eigenvalues --- 0.07491 0.08317 0.08895 0.09684 0.12585 Eigenvalues --- 0.15018 0.15381 0.15841 0.15936 0.15982 Eigenvalues --- 0.15996 0.16003 0.16007 0.16011 0.16015 Eigenvalues --- 0.16051 0.16121 0.16157 0.16954 0.18833 Eigenvalues --- 0.19152 0.19847 0.21253 0.21815 0.22057 Eigenvalues --- 0.22325 0.22796 0.23057 0.23518 0.23746 Eigenvalues --- 0.24021 0.24475 0.24838 0.24873 0.24974 Eigenvalues --- 0.25102 0.25163 0.25357 0.25867 0.26716 Eigenvalues --- 0.28016 0.29241 0.30205 0.30663 0.31446 Eigenvalues --- 0.33078 0.33376 0.33853 0.34459 0.34531 Eigenvalues --- 0.34617 0.34711 0.34813 0.35180 0.35340 Eigenvalues --- 0.35418 0.35474 0.35489 0.35508 0.35531 Eigenvalues --- 0.35708 0.35997 0.36118 0.36254 0.36657 Eigenvalues --- 0.38703 0.39823 0.41302 0.42326 0.42486 Eigenvalues --- 0.43344 0.44397 0.45414 0.46195 0.46671 Eigenvalues --- 0.46868 0.46975 0.47222 0.47734 0.47908 Eigenvalues --- 0.48080 0.48368 0.49803 0.50898 0.51636 Eigenvalues --- 0.52848 0.53530 0.54524 0.56035 0.59247 Eigenvalues --- 0.63281 0.67265 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.72393634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54853519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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 0.000030 0.000004 NO Predicted change in Energy=-1.051842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017276 10.804809 2.789890 3 9 0 2.371007 9.380266 -0.060163 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114045 11.201012 5.099610 6 7 0 2.097951 10.929544 5.983440 7 7 0 2.721441 12.601895 4.591103 8 7 0 -0.484288 7.381162 6.490652 9 7 0 3.759694 4.203458 11.983767 10 6 0 3.035328 11.794271 5.636917 11 6 0 1.504559 12.195385 4.278940 12 6 0 -0.112841 10.439034 5.104448 13 6 0 -0.055271 9.197291 4.171209 14 6 0 -1.348774 8.336835 4.372335 15 6 0 -1.355693 7.109376 3.451680 16 6 0 -1.468509 7.891455 5.803970 17 6 0 -2.181134 7.280768 8.049667 18 6 0 -0.860608 7.035204 7.770818 19 6 0 2.978834 4.687718 11.271182 20 6 0 0.126610 6.441839 8.683645 21 6 0 -0.106641 6.377021 10.065282 22 6 0 0.822408 5.801221 10.916234 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265177 5.349618 9.018683 25 6 0 1.326813 5.924787 8.175840 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176783 9.302216 1.959861 28 6 0 1.284507 9.731895 0.645651 29 6 0 0.311468 10.509836 0.036797 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978304 11.847463 6.164136 33 1 0 0.877835 12.587121 3.489881 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212017 8.965313 4.135453 36 1 0 -2.731226 7.072859 8.956077 37 1 0 -1.014817 6.796841 10.485657 38 1 0 0.635263 5.758226 11.983823 39 1 0 3.189864 4.949306 8.616835 40 1 0 1.514956 5.971759 7.109123 41 1 0 1.957076 8.698086 2.405423 42 1 0 0.430824 10.827303 -0.992946 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937897 11.093220 4.816802 45 1 0 -0.267778 10.114801 6.135102 46 1 0 -0.468144 6.498721 3.631730 47 1 0 -2.243988 6.499173 3.635061 48 1 0 -1.360446 7.415301 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435528 3.911132 5.614119 2.839498 0.000000 6 N 5.901500 5.210510 6.244995 3.094271 1.350156 7 N 7.622775 5.378599 5.668860 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707422 13.182717 9.039074 10.166456 10 C 7.187358 5.883316 6.222979 4.058814 2.081342 11 C 6.600513 4.068697 5.244373 3.787527 1.347138 12 C 4.086393 3.019577 5.827839 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401871 2.498825 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717669 3.812071 5.601632 2.954920 5.055370 16 C 1.739096 4.227702 7.165647 2.938621 4.256627 17 C 1.715562 6.333323 9.534109 4.991321 5.910106 18 C 2.544037 6.352752 8.790160 4.090195 5.328092 19 C 8.191612 11.589315 12.279611 8.003520 9.164536 20 C 3.984007 7.639902 9.493464 4.770419 6.039045 21 C 4.701755 8.728526 10.848173 6.091729 7.029854 22 C 6.076024 9.956765 11.648563 6.980426 7.942034 23 C 6.766863 10.229109 11.236554 6.788436 7.994261 24 C 6.296975 9.321823 9.933920 5.631891 7.136038 25 C 4.981518 8.000376 8.992354 4.493155 6.111220 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645132 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920046 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964633 6.958421 6.885663 4.787623 3.123314 33 H 6.800498 3.471064 5.011616 4.268142 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242861 10.613647 6.055390 6.833746 37 H 4.426247 8.734619 11.373311 6.590914 7.275869 38 H 6.774120 10.818151 12.696046 8.001204 8.788944 39 H 7.122381 9.764963 9.777230 5.820648 7.467511 40 H 4.923667 7.381790 7.984323 3.644897 5.616401 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987968 6.142124 43 H 7.358561 2.554592 4.508891 5.765124 5.469807 44 H 4.161945 2.314435 6.137413 3.360147 2.074142 45 H 3.484487 3.837616 6.773776 2.732957 2.039983 46 H 4.214182 4.653053 5.476692 2.616753 5.173928 47 H 3.468724 4.393656 6.576744 3.938782 5.960585 48 H 4.611240 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414128 0.000000 9 N 9.165453 11.236689 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921070 0.000000 11 C 2.204493 1.320416 5.658969 11.327881 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304731 4.413363 2.976944 10.026384 4.294695 14 C 4.604098 5.899598 2.479499 10.055603 5.724804 15 C 5.738567 6.934629 3.173100 10.363785 6.782667 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991113 8.019433 2.306489 7.761469 7.307842 18 C 5.207080 7.343685 1.378451 6.864030 6.510036 19 C 8.227792 10.359724 6.488553 1.162767 9.069246 20 C 5.596141 7.837623 2.462669 5.394483 6.811147 21 C 6.499779 8.758637 3.732143 4.832546 7.670005 22 C 7.229050 9.479597 4.877442 3.510003 8.287632 23 C 7.167880 9.369247 5.090806 2.592461 8.130408 24 C 6.354230 8.509240 4.251785 3.512689 7.318676 25 C 5.518049 7.705783 2.870710 4.835513 6.619365 26 C 4.054987 4.392936 4.434674 11.366152 4.686273 27 C 4.436883 4.494139 5.194003 11.538953 4.815108 28 C 5.530646 5.086087 6.543594 12.854689 5.677280 29 C 6.223362 5.561150 7.216237 13.942408 6.358500 30 C 5.958091 5.475223 6.695392 13.809966 6.260968 31 C 4.942632 4.912750 5.369342 12.587755 5.475561 32 H 2.100226 2.150186 6.322118 9.609719 1.081661 33 H 3.233278 2.147509 6.161332 12.277500 3.145338 34 H 3.209972 4.980008 1.939926 8.177891 4.338839 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857955 8.908132 3.349940 7.715725 8.158535 37 H 6.858463 9.077667 4.072217 5.636126 8.055324 38 H 8.055221 10.287869 5.836287 3.489895 9.081705 39 H 6.624974 8.659564 4.892236 3.495315 7.467083 40 H 5.117292 7.194076 2.523074 5.650476 6.195205 41 H 4.219178 4.538852 4.937980 10.732930 4.603427 42 H 7.173543 6.291082 8.289605 14.944957 7.188431 43 H 6.753642 6.154181 7.454869 14.720714 7.032654 44 H 3.256411 3.964568 4.097183 10.995524 4.117108 45 H 2.506688 4.183898 2.765153 9.239663 3.738893 46 H 5.634499 6.952883 2.992056 9.638431 6.658674 47 H 6.632911 7.925448 3.468263 10.536384 7.740586 48 H 6.093635 6.953549 4.180967 11.328254 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969398 2.523560 1.504088 2.481460 17 C 7.208064 4.788193 4.820248 3.915466 4.674635 18 C 6.664436 4.388023 4.275555 3.671817 4.348053 19 C 10.364844 8.981352 8.941569 8.924031 9.262675 20 C 7.375871 5.370806 5.290337 4.935095 5.478712 21 C 8.362480 6.411697 6.534267 6.147635 6.770244 22 C 9.241446 7.494054 7.602563 7.346154 7.885110 23 C 9.245743 7.690042 7.640430 7.546369 7.933470 24 C 8.361114 6.846778 6.609619 6.600959 6.870151 25 C 7.384973 5.646635 5.353177 5.238645 5.560286 26 C 3.315799 2.517402 1.524938 2.537701 2.999464 27 C 3.722364 3.583841 2.533580 3.623593 3.667084 28 C 4.395225 4.725834 3.809248 4.771639 4.660693 29 C 4.718084 5.085877 4.353233 5.125937 5.099410 30 C 4.397959 4.398237 3.851349 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221579 6.626675 7.632719 33 H 1.081136 2.864009 3.581319 4.878673 5.915725 34 H 4.348757 2.649792 1.923947 2.490864 3.089813 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127593 5.746487 5.879532 4.951717 5.673783 37 H 8.603189 6.560224 6.823132 6.313146 7.049163 38 H 10.077595 8.354366 8.563933 8.277704 8.864930 39 H 8.611809 7.306288 6.952688 7.077455 7.211575 40 H 6.836927 5.159942 4.636918 4.613518 4.786616 41 H 3.993237 3.821021 2.723372 3.863663 3.820091 42 H 5.551337 6.133885 5.437070 6.177025 6.063771 43 H 5.053271 5.079350 4.700524 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720302 1.402033 26 C 3.865427 6.248515 5.761995 10.309394 6.772739 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883449 8.762108 29 C 6.579098 8.991442 8.559317 12.931485 9.557759 30 C 5.873345 8.218714 7.969339 12.748241 9.103311 31 C 4.531328 6.856556 6.616185 11.505547 7.773931 32 H 6.741475 7.896113 7.011015 8.851147 7.099595 33 H 5.736691 7.635858 7.223046 11.285540 8.081090 34 H 2.449661 4.201277 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829307 2.743816 2.729642 4.584178 2.162436 38 H 6.867831 5.072259 4.649486 2.673231 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032271 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628323 43 H 6.517761 8.777422 8.669675 13.640837 9.878354 44 H 3.392248 5.150908 5.019928 9.901023 6.141742 45 H 2.548464 3.918958 3.537080 8.146964 4.487902 46 H 2.767502 4.802510 4.192122 8.574532 5.087122 47 H 2.691465 4.483702 4.393808 9.427066 5.577743 48 H 3.436175 5.707915 5.404758 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043743 9.087573 9.047080 7.939981 6.727489 27 C 8.712163 9.622845 9.383103 8.163001 7.075869 28 C 10.095539 11.006753 10.743111 9.501249 8.437986 29 C 10.854745 11.865676 11.728575 10.541305 9.396682 30 C 10.334810 11.445422 11.470923 10.378059 9.144918 31 C 8.979960 10.114080 10.200402 9.159570 7.895176 32 H 7.863297 8.312590 8.054138 7.301043 6.793780 33 H 9.097826 10.059932 10.117561 9.212699 8.157603 34 H 5.122247 6.015267 5.862928 4.746631 3.557305 35 H 6.804023 8.074540 8.405270 7.547480 6.171940 36 H 2.933083 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143900 1.084200 41 H 8.265574 9.061633 8.690711 7.419055 6.433206 42 H 11.932237 12.932262 12.766457 11.558659 10.435712 43 H 11.063367 12.226209 12.334884 11.287915 10.022103 44 H 7.104932 8.264804 8.581041 7.804130 6.566944 45 H 5.426166 6.531056 6.836348 6.118649 4.925804 46 H 6.444849 7.430748 7.308467 6.149044 4.919371 47 H 6.777235 7.931292 8.083852 7.115998 5.805103 48 H 7.833633 8.935939 8.936119 7.822015 6.540075 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657095 6.495063 7.264930 7.268813 33 H 3.143994 3.636060 4.050598 4.069358 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302309 8.318029 9.605195 10.031169 9.213575 37 H 8.343115 9.152552 10.522697 11.167991 10.523682 38 H 10.065129 10.645794 12.031862 12.861341 12.395034 39 H 8.165850 8.204609 9.489115 10.621756 10.600054 40 H 5.909437 6.141759 7.481190 8.488835 8.328923 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323528 3.655203 4.737285 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192812 3.930581 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969701 4.928082 0.000000 35 H 2.830113 7.123371 4.804315 3.491883 0.000000 36 H 7.853702 8.695376 8.562226 5.242913 5.204745 37 H 9.145817 8.313578 9.276333 5.649059 6.816204 38 H 11.047827 9.062201 10.901363 7.037918 8.943675 39 H 9.458313 7.363555 9.485112 5.033715 8.086495 40 H 7.138341 6.440883 7.567553 2.774435 5.629779 41 H 3.369231 5.303947 4.179164 3.168276 4.521698 42 H 3.390745 8.052897 4.836581 6.932970 6.062351 43 H 2.135915 8.060539 4.146368 6.558652 4.573267 44 H 2.800122 5.152982 2.699878 3.637906 2.572082 45 H 4.103608 4.586084 3.797630 2.551768 3.016618 46 H 4.248949 7.402230 6.237018 2.666755 3.062500 47 H 4.430937 8.585880 6.843242 3.901288 2.516597 48 H 3.068133 7.892718 5.739309 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315570 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299513 4.958348 4.303132 0.000000 40 H 4.759593 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816862 10.106222 7.358991 5.454643 42 H 11.094028 12.251237 13.933193 11.597889 9.507637 43 H 9.722778 11.168863 13.144520 11.562286 9.247837 44 H 6.042593 7.113417 9.072111 8.320236 6.123772 45 H 4.824923 5.522160 7.348658 6.693028 4.614288 46 H 5.813763 6.882154 8.457145 6.374400 4.037652 47 H 5.373986 6.966357 8.862332 7.533054 5.145574 48 H 6.703995 8.113986 9.926098 8.087175 5.701099 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496102 6.397843 6.060032 4.768069 4.402618 47 H 4.898589 6.877919 5.989140 4.920126 4.819582 48 H 3.556895 5.136200 4.548393 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716451711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000019 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000244 -0.000000783 -0.000000624 2 9 0.000000067 -0.000000038 -0.000000063 3 9 0.000000875 0.000001196 0.000000411 4 8 0.000000356 0.000000217 -0.000000005 5 7 -0.000000630 0.000000345 0.000000333 6 7 -0.000000387 0.000000290 0.000000826 7 7 -0.000000578 0.000000624 0.000001141 8 7 -0.000000127 -0.000000222 -0.000000485 9 7 -0.000000370 -0.000000362 -0.000000138 10 6 -0.000000529 0.000000384 0.000000841 11 6 -0.000000495 0.000000196 0.000000898 12 6 -0.000000209 -0.000000330 0.000000107 13 6 -0.000000097 0.000000567 0.000000025 14 6 0.000000200 -0.000000183 -0.000000348 15 6 0.000000628 -0.000000015 -0.000000464 16 6 0.000000317 -0.000000411 -0.000000392 17 6 -0.000000254 -0.000000758 -0.000000727 18 6 -0.000000121 -0.000000668 -0.000000264 19 6 -0.000000160 -0.000000551 -0.000000007 20 6 -0.000000160 -0.000000550 -0.000000253 21 6 -0.000000438 -0.000000734 -0.000000591 22 6 -0.000000325 -0.000000800 -0.000000366 23 6 -0.000000364 -0.000000408 -0.000000151 24 6 -0.000000092 -0.000000186 -0.000000247 25 6 -0.000000012 -0.000000273 -0.000000235 26 6 0.000000315 0.000000289 0.000000156 27 6 0.000000473 0.000000684 0.000000265 28 6 0.000000425 0.000000977 0.000000493 29 6 0.000000631 0.000000813 0.000000237 30 6 0.000000388 0.000000504 0.000000172 31 6 0.000000173 0.000000398 0.000000136 32 1 -0.000000719 0.000000551 0.000001129 33 1 -0.000000408 0.000000431 0.000000709 34 1 0.000000106 0.000000049 0.000000187 35 1 0.000000110 -0.000000245 -0.000000367 36 1 -0.000000258 -0.000001119 -0.000000731 37 1 -0.000000536 -0.000000989 -0.000000505 38 1 -0.000000588 -0.000000955 -0.000000358 39 1 0.000000115 -0.000000004 -0.000000044 40 1 0.000000139 -0.000000034 -0.000000211 41 1 0.000000505 0.000000775 0.000000290 42 1 0.000000681 0.000001012 0.000000389 43 1 0.000000323 0.000000445 0.000000149 44 1 -0.000000345 -0.000000101 0.000000124 45 1 -0.000000419 -0.000000171 0.000000216 46 1 0.000000660 0.000000150 -0.000000470 47 1 0.000000649 -0.000000185 -0.000000750 48 1 0.000000728 0.000000181 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000490 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 0.000000051 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 19 118 DE= 4.55D-12 DEPred=-1.05D-11 R=-4.32D-01 Trust test=-4.32D-01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.72880411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 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-0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.299842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371020 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201019 5.099612 6 7 0 2.097947 10.929552 5.983434 7 7 0 2.721415 12.601919 4.591107 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759684 4.203436 11.983764 10 6 0 3.035315 11.794288 5.636911 11 6 0 1.504534 12.195402 4.278948 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355678 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978826 4.687700 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377062 10.065286 22 6 0 0.822427 5.801257 10.916238 23 6 0 2.016669 5.281565 10.396190 24 6 0 2.265152 5.349563 9.018675 25 6 0 1.326792 5.924738 8.175833 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847483 6.164124 33 1 0 0.877802 12.587140 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956082 37 1 0 -1.014775 6.796922 10.485664 38 1 0 0.635299 5.758296 11.983832 39 1 0 3.189821 4.949214 8.616823 40 1 0 1.514918 5.971677 7.109111 41 1 0 1.957087 8.698098 2.405428 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093212 4.816802 45 1 0 -0.267783 10.114798 6.135103 46 1 0 -0.468127 6.498717 3.631734 47 1 0 -2.243971 6.499161 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911128 5.614116 2.839501 0.000000 6 N 5.901490 5.210507 6.244980 3.094266 1.350156 7 N 7.622759 5.378591 5.668859 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368177 9 N 9.351331 12.707426 13.182720 9.039078 10.166474 10 C 7.187346 5.883310 6.222964 4.058814 2.081342 11 C 6.600493 4.068690 5.244380 3.787537 1.347137 12 C 4.086376 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090193 5.328089 19 C 8.191612 11.589318 12.279614 8.003523 9.164553 20 C 3.984007 7.639901 9.493464 4.770419 6.039048 21 C 4.701756 8.728511 10.848161 6.091715 7.029827 22 C 6.076025 9.956754 11.648553 6.980414 7.942015 23 C 6.766863 10.229110 11.236557 6.788438 7.994275 24 C 6.296973 9.321836 9.933935 5.631909 7.136082 25 C 4.981516 8.000389 8.992369 4.493175 6.111264 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964623 6.958415 6.885642 4.787621 3.123314 33 H 6.800476 3.471057 5.011637 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734591 11.373288 6.590887 7.275813 38 H 6.774122 10.818133 12.696029 8.001186 8.788908 39 H 7.122379 9.764986 9.777258 5.820678 7.467579 40 H 4.923662 7.381814 7.984353 3.644939 5.616477 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161924 2.314435 6.137413 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165477 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921102 0.000000 11 C 2.204493 1.320416 5.658976 11.327904 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991105 8.019420 2.306489 7.761468 7.307833 18 C 5.207082 7.343686 1.378452 6.864030 6.510040 19 C 8.227813 10.359753 6.488553 1.162767 9.069275 20 C 5.596149 7.837633 2.462670 5.394483 6.811158 21 C 6.499753 8.758610 3.732140 4.832547 7.669980 22 C 7.229033 9.479580 4.877440 3.510004 8.287616 23 C 7.167899 9.369271 5.090806 2.592462 8.130432 24 C 6.354284 8.509301 4.251787 3.512689 7.318740 25 C 5.518103 7.705841 2.870714 4.835513 6.619425 26 C 4.054979 4.392934 4.434675 11.366155 4.686265 27 C 4.436871 4.494139 5.194004 11.538956 4.815097 28 C 5.530633 5.086084 6.543594 12.854692 5.677266 29 C 6.223351 5.561144 7.216237 13.942412 6.358487 30 C 5.958082 5.475216 6.695392 13.809969 6.260957 31 C 4.942624 4.912743 5.369343 12.587758 5.475552 32 H 2.100226 2.150186 6.322130 9.609758 1.081661 33 H 3.233278 2.147509 6.161339 12.277521 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338844 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857944 8.908115 3.349940 7.715721 8.158524 37 H 6.858407 9.077605 4.072210 5.636128 8.055265 38 H 8.055185 10.287830 5.836283 3.489896 9.081667 39 H 6.625056 8.659659 4.892241 3.495314 7.467181 40 H 5.117381 7.194170 2.523081 5.650477 6.195302 41 H 4.219164 4.538855 4.937982 10.732933 4.603417 42 H 7.173532 6.291075 8.289605 14.944961 7.188417 43 H 6.753634 6.154171 7.454869 14.720717 7.032643 44 H 3.256413 3.964565 4.097183 10.995532 4.117109 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952888 2.992047 9.638418 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093629 6.953549 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364865 8.981360 8.941572 8.924030 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362452 6.411672 6.534253 6.147630 6.770245 22 C 9.241428 7.494036 7.602552 7.346150 7.885108 23 C 9.245760 7.690047 7.640432 7.546368 7.933461 24 C 8.361164 6.846805 6.609636 6.600961 6.870136 25 C 7.385021 5.646664 5.353195 5.238648 5.560272 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879527 4.951718 5.673791 37 H 8.603130 6.560176 6.823104 6.313137 7.049169 38 H 10.077557 8.354335 8.563914 8.277699 8.864932 39 H 8.611887 7.306332 6.952715 7.077460 7.211556 40 H 6.837008 5.159995 4.636953 4.613524 4.786593 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063774 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741477 7.896108 7.011021 8.851183 7.099609 33 H 5.736688 7.635840 7.223042 11.285559 8.081093 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392242 5.150890 5.019920 9.901029 6.141739 45 H 2.548462 3.918942 3.537074 8.146971 4.487900 46 H 2.767501 4.802515 4.192120 8.574520 5.087115 47 H 2.691467 4.483714 4.393810 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095526 11.006742 10.743113 9.501264 8.438001 29 C 10.854732 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470925 10.378073 9.144932 31 C 8.979946 10.114069 10.200404 9.159584 7.895191 32 H 7.863274 8.312576 8.054168 7.301115 6.793846 33 H 9.097797 10.059912 10.117576 9.212745 8.157647 34 H 5.122234 6.015257 5.862930 4.746647 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419071 6.433223 42 H 11.932224 12.932251 12.766459 11.558673 10.435726 43 H 11.063353 12.226199 12.334886 11.287928 10.022116 44 H 7.104906 8.264785 8.581045 7.804155 6.566968 45 H 5.426138 6.531036 6.836352 6.118677 4.925835 46 H 6.444849 7.430745 7.308456 6.149024 4.919351 47 H 6.777244 7.931297 8.083843 7.115976 5.805081 48 H 7.833632 8.935937 8.936111 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657080 6.495045 7.264913 7.268799 33 H 3.144004 3.636078 4.050616 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343089 9.152526 10.522672 11.167966 10.523656 38 H 10.065111 10.645776 12.031844 12.861323 12.395016 39 H 8.165877 8.204637 9.489142 10.621782 10.600079 40 H 5.909469 6.141791 7.481219 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930583 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969705 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695368 8.562203 5.242910 5.204745 37 H 9.145791 8.313519 9.276274 5.649034 6.816196 38 H 11.047809 9.062163 10.901325 7.037901 8.943670 39 H 9.458337 7.363663 9.485185 5.033742 8.086503 40 H 7.138368 6.440987 7.567628 2.774478 5.629786 41 H 3.369232 5.303932 4.179183 3.168277 4.521699 42 H 3.390745 8.052878 4.836593 6.932971 6.062349 43 H 2.135914 8.060526 4.146367 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637906 2.572081 45 H 4.103608 4.586088 3.797627 2.551770 3.016622 46 H 4.248954 7.402226 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516596 48 H 3.068137 7.892710 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359021 5.454678 42 H 11.094026 12.251212 13.933175 11.597914 9.507664 43 H 9.722772 11.168837 13.144502 11.562310 9.247861 44 H 6.042573 7.113369 9.072079 8.320277 6.123818 45 H 4.824905 5.522108 7.348625 6.693072 4.614343 46 H 5.813770 6.882159 8.457145 6.374375 4.037621 47 H 5.374000 6.966377 8.862343 7.533023 5.145536 48 H 6.704003 8.113989 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397848 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920125 4.819583 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716206637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1397 610. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000185 -0.000000765 -0.000000670 2 9 0.000000026 0.000000014 -0.000000040 3 9 0.000000756 0.000001226 0.000000496 4 8 0.000000116 0.000000306 0.000000174 5 7 -0.000000209 0.000000075 0.000000818 6 7 -0.000000653 0.000000326 0.000000402 7 7 -0.000000377 0.000000653 0.000000969 8 7 -0.000000056 -0.000000304 -0.000000222 9 7 -0.000000380 -0.000000379 -0.000000128 10 6 -0.000000728 0.000000338 0.000001167 11 6 -0.000000677 0.000000307 0.000000711 12 6 -0.000000247 0.000000151 0.000000287 13 6 0.000000169 -0.000000012 0.000000038 14 6 0.000000204 -0.000000119 -0.000000319 15 6 0.000000598 0.000000017 -0.000000513 16 6 0.000000193 -0.000000441 -0.000000284 17 6 -0.000000174 -0.000000900 -0.000000546 18 6 -0.000000021 -0.000000508 -0.000000688 19 6 -0.000000138 -0.000000511 -0.000000007 20 6 -0.000000201 -0.000000539 -0.000000375 21 6 -0.000000392 -0.000000818 -0.000000391 22 6 -0.000000580 -0.000000713 -0.000000315 23 6 -0.000000282 -0.000000453 -0.000000283 24 6 0.000000001 -0.000000195 -0.000000233 25 6 -0.000000052 -0.000000185 -0.000000278 26 6 0.000000256 0.000000386 0.000000130 27 6 0.000000441 0.000000692 0.000000281 28 6 0.000000661 0.000000894 0.000000314 29 6 0.000000546 0.000000847 0.000000316 30 6 0.000000358 0.000000534 0.000000175 31 6 0.000000264 0.000000267 0.000000068 32 1 -0.000000679 0.000000564 0.000001132 33 1 -0.000000405 0.000000433 0.000000669 34 1 0.000000120 0.000000167 -0.000000060 35 1 0.000000146 -0.000000242 -0.000000366 36 1 -0.000000382 -0.000001085 -0.000000735 37 1 -0.000000548 -0.000001058 -0.000000494 38 1 -0.000000617 -0.000000988 -0.000000362 39 1 0.000000134 0.000000034 -0.000000073 40 1 0.000000198 -0.000000037 -0.000000154 41 1 0.000000475 0.000000763 0.000000301 42 1 0.000000682 0.000001025 0.000000364 43 1 0.000000342 0.000000452 0.000000119 44 1 -0.000000359 -0.000000137 0.000000199 45 1 -0.000000388 -0.000000217 0.000000077 46 1 0.000000664 0.000000147 -0.000000447 47 1 0.000000670 -0.000000181 -0.000000753 48 1 0.000000710 0.000000169 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000050 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 119 DE= 2.18D-11 DEPred=-1.30D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.52571457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000036 0.000004 NO Predicted change in Energy=-1.989592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962510 7.976552 6.690075 2 9 0 -2.017275 10.804813 2.789890 3 9 0 2.371004 9.380262 -0.060164 4 8 0 1.086108 8.435268 4.457240 5 7 0 1.114048 11.201008 5.099611 6 7 0 2.097952 10.929538 5.983442 7 7 0 2.721450 12.601884 4.591105 8 7 0 -0.484289 7.381165 6.490653 9 7 0 3.759699 4.203469 11.983768 10 6 0 3.035333 11.794260 5.636919 11 6 0 1.504567 12.195379 4.278941 12 6 0 -0.112841 10.439035 5.104448 13 6 0 -0.055273 9.197291 4.171209 14 6 0 -1.348777 8.336837 4.372335 15 6 0 -1.355699 7.109378 3.451680 16 6 0 -1.468510 7.891456 5.803971 17 6 0 -2.181136 7.280763 8.049665 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978838 4.687726 11.271183 20 6 0 0.126609 6.441840 8.683644 21 6 0 -0.106647 6.377011 10.065280 22 6 0 0.822403 5.801213 10.916232 23 6 0 2.016676 5.281583 10.396192 24 6 0 2.265185 5.349635 9.018684 25 6 0 1.326820 5.924802 8.175842 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176780 9.302214 1.959861 28 6 0 1.284505 9.731893 0.645650 29 6 0 0.311467 10.509836 0.036797 30 6 0 -0.808050 10.865459 0.782488 31 6 0 -0.913195 10.435054 2.095242 32 1 0 3.978308 11.847449 6.164139 33 1 0 0.877845 12.587117 3.489880 34 1 0 0.930476 8.013150 5.323459 35 1 0 -2.212019 8.965316 4.135455 36 1 0 -2.731229 7.072852 8.956074 37 1 0 -1.014828 6.796820 10.485654 38 1 0 0.635254 5.758209 11.983821 39 1 0 3.189877 4.949334 8.616838 40 1 0 1.514967 5.971783 7.109126 41 1 0 1.957074 8.698083 2.405422 42 1 0 0.430823 10.827302 -0.992946 43 1 0 -1.601442 11.471655 0.359182 44 1 0 -0.937894 11.093222 4.816800 45 1 0 -0.267780 10.114802 6.135102 46 1 0 -0.468150 6.498723 3.631728 47 1 0 -2.243994 6.499177 3.635062 48 1 0 -1.360453 7.415304 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646212 4.245678 4.790711 0.000000 5 N 5.435533 3.911134 5.614120 2.839496 0.000000 6 N 5.901503 5.210511 6.244998 3.094269 1.350156 7 N 7.622781 5.378602 5.668859 4.478053 2.191980 8 N 2.556527 5.269445 7.420397 2.777058 4.368166 9 N 9.351333 12.707421 13.182715 9.039073 10.166446 10 C 7.187361 5.883318 6.222980 4.058811 2.081342 11 C 6.600519 4.068700 5.244371 3.787523 1.347138 12 C 4.086398 3.019576 5.827839 2.423105 1.444258 13 C 4.035705 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879843 2.438352 3.846806 15 C 3.717665 3.812071 5.601631 2.954920 5.055370 16 C 1.739097 4.227703 7.165647 2.938621 4.256626 17 C 1.715562 6.333326 9.534108 4.991321 5.910108 18 C 2.544038 6.352753 8.790160 4.090194 5.328090 19 C 8.191614 11.589314 12.279608 8.003519 9.164528 20 C 3.984008 7.639902 9.493462 4.770418 6.039040 21 C 4.701754 8.728529 10.848175 6.091732 7.029858 22 C 6.076024 9.956767 11.648564 6.980428 7.942035 23 C 6.766864 10.229108 11.236552 6.788434 7.994254 24 C 6.296976 9.321819 9.933914 5.631885 7.136022 25 C 4.981519 8.000372 8.992348 4.493148 6.111204 26 C 5.262799 2.376571 3.625742 2.356061 3.029709 27 C 6.423864 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030981 4.693093 29 C 7.835979 3.617952 2.350964 4.944109 5.172422 30 C 6.920048 2.344263 3.608636 4.795567 4.737574 31 C 5.599680 1.355821 4.067471 3.684480 3.704407 32 H 7.964635 6.958424 6.885665 4.787620 3.123314 33 H 6.800506 3.471068 5.011612 4.268138 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200976 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450493 7.242865 10.613646 6.055390 6.833750 37 H 4.426246 8.734626 11.373316 6.590920 7.275881 38 H 6.774120 10.818155 12.696050 8.001208 8.788950 39 H 7.122382 9.764957 9.777221 5.820639 7.467488 40 H 4.923668 7.381782 7.984313 3.644884 5.616376 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142126 43 H 7.358564 2.554592 4.508891 5.765124 5.469809 44 H 4.161955 2.314434 6.137411 3.360147 2.074142 45 H 3.484492 3.837615 6.773776 2.732959 2.039983 46 H 4.214178 4.653052 5.476690 2.616753 5.173927 47 H 3.468718 4.393656 6.576744 3.938783 5.960585 48 H 4.611236 3.474209 4.883681 3.353696 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417712 6.414122 0.000000 9 N 9.165441 11.236673 7.634363 0.000000 10 C 1.321554 1.358127 5.708941 9.921054 0.000000 11 C 2.204493 1.320416 5.658964 11.327869 2.085245 12 C 2.429162 3.602034 3.377884 10.060014 3.468596 13 C 3.304731 4.413361 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934627 3.173102 10.363789 6.782665 16 C 4.688476 6.419887 1.304078 8.895241 5.961912 17 C 5.991113 8.019435 2.306489 7.761470 7.307842 18 C 5.207076 7.343682 1.378451 6.864031 6.510032 19 C 8.227780 10.359710 6.488554 1.162767 9.069230 20 C 5.596134 7.837616 2.462669 5.394484 6.811138 21 C 6.499781 8.758640 3.732144 4.832547 7.670007 22 C 7.229049 9.479596 4.877443 3.510004 8.287630 23 C 7.167869 9.369235 5.090806 2.592462 8.130393 24 C 6.354209 8.509216 4.251784 3.512690 7.318651 25 C 5.518028 7.705762 2.870709 4.835513 6.619341 26 C 4.054988 4.392936 4.434673 11.366150 4.686274 27 C 4.436885 4.494138 5.194002 11.538951 4.815109 28 C 5.530649 5.086086 6.543593 12.854686 5.677281 29 C 6.223365 5.561152 7.216236 13.942406 6.358503 30 C 5.958094 5.475226 6.695391 13.809964 6.260971 31 C 4.942633 4.912752 5.369342 12.587753 5.475563 32 H 2.100226 2.150186 6.322111 9.609699 1.081661 33 H 3.233278 2.147509 6.161329 12.277490 3.145338 34 H 3.209968 4.980002 1.939925 8.177890 4.338833 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857956 8.908135 3.349940 7.715726 8.158537 37 H 6.858474 9.077679 4.072219 5.636126 8.055336 38 H 8.055226 10.287874 5.836288 3.489896 9.081709 39 H 6.624945 8.659531 4.892235 3.495315 7.467048 40 H 5.117262 7.194045 2.523072 5.650477 6.195171 41 H 4.219179 4.538849 4.937979 10.732927 4.603426 42 H 7.173547 6.291084 8.289604 14.944955 7.188435 43 H 6.753645 6.154185 7.454869 14.720712 7.032658 44 H 3.256411 3.964568 4.097183 10.995522 4.117108 45 H 2.506688 4.183898 2.765151 9.239661 3.738893 46 H 5.634497 6.952880 2.992059 9.638437 6.658671 47 H 6.632909 7.925446 3.468265 10.536389 7.740584 48 H 6.093635 6.953548 4.180969 11.328258 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969399 2.523560 1.504088 2.481460 17 C 7.208067 4.788197 4.820249 3.915466 4.674633 18 C 6.664434 4.388024 4.275555 3.671817 4.348053 19 C 10.364833 8.981349 8.941567 8.924032 9.262679 20 C 7.375866 5.370805 5.290337 4.935095 5.478713 21 C 8.362484 6.411702 6.534271 6.147636 6.770244 22 C 9.241447 7.494058 7.602565 7.346155 7.885111 23 C 9.245734 7.690039 7.640429 7.546370 7.933473 24 C 8.361096 6.846768 6.609614 6.600959 6.870155 25 C 7.384956 5.646625 5.353172 5.238644 5.560291 26 C 3.315798 2.517402 1.524938 2.537701 2.999463 27 C 3.722362 3.583841 2.533580 3.623593 3.667084 28 C 4.395224 4.725833 3.809248 4.771638 4.660693 29 C 4.718085 5.085876 4.353233 5.125937 5.099410 30 C 4.397961 4.398237 3.851348 4.424174 4.640328 31 C 3.703087 3.113825 2.564708 3.126884 3.618819 32 H 3.129604 4.454669 5.221578 6.626673 7.632718 33 H 1.081136 2.864008 3.581317 4.878673 5.915724 34 H 4.348752 2.649791 1.923947 2.490864 3.089815 35 H 4.926145 2.741777 2.169480 1.093748 2.155305 36 H 8.127597 5.746492 5.879534 4.951717 5.673780 37 H 8.603202 6.560235 6.823139 6.313148 7.049162 38 H 10.077601 8.354373 8.563937 8.277706 8.864930 39 H 8.611782 7.306274 6.952680 7.077454 7.211581 40 H 6.836901 5.159926 4.636908 4.613516 4.786623 41 H 3.993234 3.821021 2.723372 3.863663 3.820091 42 H 5.551338 6.133884 5.437069 6.177025 6.063771 43 H 5.053274 5.079350 4.700524 5.098659 5.352886 44 H 2.733067 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173355 46 H 6.063200 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231723 0.000000 21 C 4.723026 3.030342 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328227 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453808 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248516 5.761995 10.309392 6.772738 27 C 4.874934 7.242071 6.561823 10.547114 7.381996 28 C 6.129810 8.534527 7.914648 11.883447 8.762107 29 C 6.579098 8.991443 8.559317 12.931483 9.557758 30 C 5.873346 8.218715 7.969339 12.748239 9.103310 31 C 4.531328 6.856558 6.616185 11.505546 7.773931 32 H 6.741471 7.896112 7.011009 8.851128 7.099585 33 H 5.736692 7.635863 7.223046 11.285531 8.081087 34 H 2.449661 4.201277 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939325 37 H 4.829308 2.743814 2.729642 4.584179 2.162436 38 H 6.867832 5.072258 4.649486 2.673232 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032273 2.685528 4.595045 2.151186 41 H 4.892382 7.140803 6.284264 9.784103 6.917898 42 H 7.643608 10.058285 9.635941 13.949753 10.628322 43 H 6.517762 8.777424 8.669676 13.640836 9.878354 44 H 3.392251 5.150915 5.019932 9.901021 6.141743 45 H 2.548464 3.918962 3.537081 8.146963 4.487902 46 H 2.767502 4.802508 4.192123 8.574538 5.087124 47 H 2.691464 4.483699 4.393809 9.427071 5.577744 48 H 3.436175 5.707913 5.404759 10.243036 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043746 9.087575 9.047079 7.939976 6.727484 27 C 8.712165 9.622847 9.383101 8.162996 7.075863 28 C 10.095541 11.006754 10.743109 9.501243 8.437980 29 C 10.854747 11.865677 11.728573 10.541299 9.396676 30 C 10.334813 11.445424 11.470921 10.378054 9.144913 31 C 8.979963 10.114082 10.200401 9.159565 7.895171 32 H 7.863298 8.312587 8.054121 7.301014 6.793754 33 H 9.097830 10.059934 10.117554 9.212683 8.157588 34 H 5.122250 6.015269 5.862926 4.746625 3.557298 35 H 6.804024 8.074540 8.405270 7.547478 6.171939 36 H 2.933081 4.252950 5.274958 5.285598 4.288886 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265576 9.061635 8.690709 7.419048 6.433199 42 H 11.932239 12.932263 12.766456 11.558653 10.435707 43 H 11.063370 12.226212 12.334883 11.287910 10.022099 44 H 7.104939 8.264810 8.581040 7.804123 6.566937 45 H 5.426172 6.531061 6.836346 6.118641 4.925796 46 H 6.444850 7.430750 7.308472 6.149050 4.919377 47 H 6.777233 7.931292 8.083856 7.116006 5.805110 48 H 7.833633 8.935941 8.936123 7.822020 6.540079 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657096 6.495065 7.264933 7.268816 33 H 3.143992 3.636057 4.050595 4.069357 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101714 36 H 7.302310 8.318029 9.605195 10.031170 9.213577 37 H 8.343121 9.152557 10.522702 11.167997 10.523688 38 H 10.065133 10.645797 12.031866 12.861344 12.395038 39 H 8.165842 8.204600 9.489106 10.621748 10.600046 40 H 5.909428 6.141749 7.481180 8.488827 8.328915 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323526 3.655202 4.737283 5.442459 5.225140 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930581 4.238957 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517483 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969696 4.928078 0.000000 35 H 2.830114 7.123370 4.804317 3.491884 0.000000 36 H 7.853704 8.695376 8.562232 5.242913 5.204745 37 H 9.145824 8.313589 9.276346 5.649064 6.816206 38 H 11.047831 9.062205 10.901370 7.037921 8.943676 39 H 9.458305 7.363515 9.485089 5.033707 8.086494 40 H 7.138333 6.440847 7.567530 2.774422 5.629777 41 H 3.369232 5.303947 4.179159 3.168276 4.521699 42 H 3.390745 8.052901 4.836580 6.932970 6.062352 43 H 2.135915 8.060543 4.146371 6.558652 4.573268 44 H 2.800120 5.152982 2.699878 3.637906 2.572083 45 H 4.103607 4.586085 3.797630 2.551769 3.016615 46 H 4.248948 7.402227 6.237016 2.666758 3.062500 47 H 4.430937 8.585878 6.843243 3.901290 2.516597 48 H 3.068132 7.892717 5.739309 3.759898 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315565 0.000000 38 H 4.714737 2.458859 0.000000 39 H 6.299516 4.958348 4.303132 0.000000 40 H 4.759596 4.299011 4.958040 2.474655 0.000000 41 H 8.217822 8.816868 10.106225 7.358982 5.454631 42 H 11.094029 12.251243 13.933197 11.597881 9.507629 43 H 9.722780 11.168869 13.144524 11.562279 9.247829 44 H 6.042601 7.113431 9.072119 8.320225 6.123759 45 H 4.824928 5.522173 7.348666 6.693016 4.614273 46 H 5.813761 6.882153 8.457146 6.374409 4.037662 47 H 5.373981 6.966352 8.862329 7.533065 5.145586 48 H 6.703993 8.113985 9.926098 8.087181 5.701105 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496101 6.397840 6.060030 4.768069 4.402619 47 H 4.898589 6.877919 5.989140 4.920128 4.819582 48 H 3.556896 5.136200 4.548391 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718218662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000019 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3504 3356. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000086 -0.000000786 -0.000000619 2 9 0.000000064 -0.000000029 -0.000000049 3 9 0.000000823 0.000001216 0.000000451 4 8 0.000000256 0.000000251 0.000000074 5 7 -0.000000603 0.000000326 0.000000238 6 7 -0.000000400 0.000000162 0.000000976 7 7 -0.000000810 0.000000509 0.000001097 8 7 0.000000058 -0.000000299 -0.000000391 9 7 -0.000000304 -0.000000406 -0.000000072 10 6 -0.000000488 0.000000527 0.000000742 11 6 -0.000000253 0.000000462 0.000000859 12 6 -0.000000304 -0.000000248 0.000000149 13 6 0.000000019 0.000000346 0.000000040 14 6 0.000000220 -0.000000143 -0.000000317 15 6 0.000000599 -0.000000002 -0.000000497 16 6 -0.000000000 -0.000000323 -0.000000555 17 6 -0.000000252 -0.000000810 -0.000000673 18 6 -0.000000212 -0.000000644 -0.000000197 19 6 -0.000000313 -0.000000452 -0.000000154 20 6 -0.000000167 -0.000000544 -0.000000282 21 6 -0.000000412 -0.000000745 -0.000000515 22 6 -0.000000368 -0.000000782 -0.000000339 23 6 -0.000000317 -0.000000428 -0.000000191 24 6 -0.000000073 -0.000000200 -0.000000229 25 6 0.000000027 -0.000000305 -0.000000185 26 6 0.000000278 0.000000364 0.000000122 27 6 0.000000463 0.000000697 0.000000242 28 6 0.000000522 0.000000942 0.000000410 29 6 0.000000586 0.000000836 0.000000281 30 6 0.000000394 0.000000508 0.000000163 31 6 0.000000195 0.000000334 0.000000110 32 1 -0.000000747 0.000000526 0.000001132 33 1 -0.000000361 0.000000370 0.000000788 34 1 0.000000122 0.000000087 0.000000098 35 1 0.000000137 -0.000000263 -0.000000364 36 1 -0.000000259 -0.000001110 -0.000000757 37 1 -0.000000529 -0.000000983 -0.000000497 38 1 -0.000000590 -0.000000944 -0.000000365 39 1 0.000000106 -0.000000011 -0.000000052 40 1 0.000000156 -0.000000048 -0.000000238 41 1 0.000000503 0.000000770 0.000000300 42 1 0.000000685 0.000001013 0.000000385 43 1 0.000000330 0.000000442 0.000000146 44 1 -0.000000339 -0.000000120 0.000000155 45 1 -0.000000427 -0.000000197 0.000000233 46 1 0.000000680 0.000000134 -0.000000458 47 1 0.000000669 -0.000000171 -0.000000748 48 1 0.000000726 0.000000175 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000487 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 0.000000050 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 120 DE= 9.09D-13 DEPred=-1.99D-11 R=-4.57D-02 Trust test=-4.57D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.15636623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332928D-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 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.377657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371021 9.380284 -0.060155 4 8 0 1.086116 8.435274 4.457244 5 7 0 1.114031 11.201020 5.099611 6 7 0 2.097947 10.929553 5.983431 7 7 0 2.721411 12.601923 4.591105 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759683 4.203433 11.983764 10 6 0 3.035314 11.794291 5.636908 11 6 0 1.504530 12.195405 4.278948 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355675 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770818 19 6 0 2.978825 4.687697 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106617 6.377067 10.065287 22 6 0 0.822428 5.801261 10.916239 23 6 0 2.016667 5.281563 10.396190 24 6 0 2.265149 5.349556 9.018674 25 6 0 1.326789 5.924732 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284517 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978293 11.847486 6.164120 33 1 0 0.877797 12.587143 3.489897 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014771 6.796931 10.485665 38 1 0 0.635302 5.758303 11.983833 39 1 0 3.189816 4.949203 8.616822 40 1 0 1.514914 5.971668 7.109110 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430832 10.827309 -0.992942 43 1 0 -1.601443 11.471645 0.359180 44 1 0 -0.937908 11.093210 4.816803 45 1 0 -0.267783 10.114797 6.135104 46 1 0 -0.468124 6.498716 3.631735 47 1 0 -2.243969 6.499160 3.635056 48 1 0 -1.360423 7.415289 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435511 3.911127 5.614115 2.839501 0.000000 6 N 5.901490 5.210506 6.244977 3.094266 1.350156 7 N 7.622757 5.378589 5.668858 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351332 12.707426 13.182722 9.039079 10.166477 10 C 7.187346 5.883308 6.222961 4.058815 2.081342 11 C 6.600491 4.068688 5.244381 3.787538 1.347137 12 C 4.086374 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717681 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333314 9.534109 4.991318 5.910092 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589319 12.279615 8.003524 9.164556 20 C 3.984007 7.639900 9.493465 4.770420 6.039050 21 C 4.701756 8.728510 10.848160 6.091714 7.029825 22 C 6.076025 9.956753 11.648552 6.980414 7.942014 23 C 6.766862 10.229110 11.236558 6.788439 7.994277 24 C 6.296973 9.321837 9.933938 5.631911 7.136089 25 C 4.981516 8.000390 8.992372 4.493178 6.111270 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920039 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958413 6.885638 4.787620 3.123314 33 H 6.800473 3.471055 5.011640 4.268158 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242852 10.613647 6.055386 6.833729 37 H 4.426249 8.734588 11.373286 6.590884 7.275808 38 H 6.774122 10.818131 12.696028 8.001185 8.788906 39 H 7.122378 9.764989 9.777262 5.820682 7.467588 40 H 4.923662 7.381817 7.984356 3.644944 5.616486 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142119 43 H 7.358553 2.554592 4.508891 5.765124 5.469801 44 H 4.161921 2.314435 6.137414 3.360147 2.074141 45 H 3.484468 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468744 4.393658 6.576746 3.938781 5.960585 48 H 4.611251 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165482 11.236728 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921110 0.000000 11 C 2.204493 1.320416 5.658978 11.327909 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468597 13 C 3.304727 4.413364 2.976945 10.026389 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991106 8.019420 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227818 10.359760 6.488553 1.162767 9.069282 20 C 5.596152 7.837636 2.462670 5.394483 6.811162 21 C 6.499752 8.758610 3.732139 4.832547 7.669979 22 C 7.229033 9.479581 4.877439 3.510004 8.287617 23 C 7.167903 9.369276 5.090806 2.592462 8.130438 24 C 6.354292 8.509311 4.251788 3.512689 7.318750 25 C 5.518111 7.705850 2.870714 4.835513 6.619435 26 C 4.054977 4.392933 4.434675 11.366156 4.686263 27 C 4.436869 4.494138 5.194005 11.538957 4.815095 28 C 5.530630 5.086082 6.543595 12.854693 5.677263 29 C 6.223348 5.561141 7.216237 13.942413 6.358484 30 C 5.958080 5.475213 6.695392 13.809970 6.260954 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609766 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209975 4.980020 1.939928 8.177894 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908115 3.349940 7.715721 8.158525 37 H 6.858403 9.077600 4.072209 5.636128 8.055261 38 H 8.055183 10.287828 5.836283 3.489896 9.081666 39 H 6.625067 8.659672 4.892241 3.495313 7.467194 40 H 5.117393 7.194183 2.523082 5.650477 6.195315 41 H 4.219162 4.538855 4.937983 10.732934 4.603415 42 H 7.173529 6.291073 8.289605 14.944962 7.188414 43 H 6.753632 6.154168 7.454869 14.720718 7.032640 44 H 3.256413 3.964565 4.097182 10.995532 4.117109 45 H 2.506693 4.183898 2.765157 9.239672 3.738896 46 H 5.634493 6.952889 2.992046 9.638416 6.658672 47 H 6.632909 7.925449 3.468256 10.536371 7.740585 48 H 6.093628 6.953548 4.180960 11.328242 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364870 8.981361 8.941573 8.924031 9.262665 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362450 6.411669 6.534251 6.147629 6.770245 22 C 9.241427 7.494034 7.602551 7.346150 7.885108 23 C 9.245764 7.690048 7.640433 7.546368 7.933460 24 C 8.361172 6.846808 6.609638 6.600961 6.870134 25 C 7.385028 5.646667 5.353198 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603124 6.560171 6.823101 6.313136 7.049170 38 H 10.077554 8.354332 8.563913 8.277698 8.864932 39 H 8.611898 7.306338 6.952719 7.077461 7.211553 40 H 6.837019 5.160001 4.636957 4.613525 4.786590 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741479 7.896110 7.011024 8.851191 7.099614 33 H 5.736688 7.635838 7.223042 11.285563 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949759 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392241 5.150887 5.019919 9.901029 6.141738 45 H 2.548462 3.918941 3.537073 8.146972 4.487900 46 H 2.767501 4.802515 4.192119 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087561 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383106 8.163020 7.075888 28 C 10.095525 11.006741 10.743114 9.501266 8.438004 29 C 10.854730 11.865664 11.728578 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863275 8.312579 8.054176 7.301126 6.793856 33 H 9.097795 10.059911 10.117579 9.212752 8.157653 34 H 5.122233 6.015256 5.862930 4.746649 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419074 6.433226 42 H 11.932223 12.932250 12.766460 11.558675 10.435728 43 H 11.063351 12.226197 12.334886 11.287930 10.022118 44 H 7.104903 8.264783 8.581045 7.804157 6.566971 45 H 5.426135 6.531034 6.836353 6.118680 4.925838 46 H 6.444849 7.430745 7.308454 6.149022 4.919349 47 H 6.777245 7.931297 8.083842 7.115974 5.805078 48 H 7.833632 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144005 3.636081 4.050619 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343086 9.152524 10.522669 11.167964 10.523653 38 H 10.065109 10.645774 12.031843 12.861321 12.395015 39 H 8.165880 8.204641 9.489146 10.621786 10.600082 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969707 4.928097 0.000000 35 H 2.830111 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695370 8.562200 5.242910 5.204746 37 H 9.145788 8.313516 9.276267 5.649032 6.816195 38 H 11.047807 9.062163 10.901321 7.037900 8.943670 39 H 9.458341 7.363679 9.485195 5.033745 8.086503 40 H 7.138372 6.441001 7.567637 2.774483 5.629787 41 H 3.369232 5.303929 4.179187 3.168277 4.521699 42 H 3.390745 8.052874 4.836594 6.932971 6.062349 43 H 2.135914 8.060523 4.146366 6.558652 4.573264 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551770 3.016624 46 H 4.248954 7.402225 6.237032 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739319 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816836 10.106203 7.359025 5.454683 42 H 11.094025 12.251210 13.933174 11.597918 9.507667 43 H 9.722771 11.168833 13.144500 11.562313 9.247864 44 H 6.042571 7.113363 9.072076 8.320282 6.123823 45 H 4.824904 5.522102 7.348622 6.693077 4.614349 46 H 5.813771 6.882159 8.457145 6.374371 4.037618 47 H 5.374001 6.966379 8.862345 7.533019 5.145532 48 H 6.704004 8.113989 9.926097 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715680266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000020 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1397 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000000803 -0.000000633 2 9 0.000000010 0.000000022 -0.000000029 3 9 0.000000730 0.000001235 0.000000518 4 8 0.000000125 0.000000338 0.000000131 5 7 -0.000000362 0.000000018 0.000000825 6 7 -0.000000590 0.000000256 0.000000438 7 7 -0.000000382 0.000000478 0.000001109 8 7 0.000000103 -0.000000319 -0.000000313 9 7 -0.000000370 -0.000000390 -0.000000114 10 6 -0.000000681 0.000000566 0.000001041 11 6 -0.000000521 0.000000421 0.000000674 12 6 -0.000000266 0.000000192 0.000000281 13 6 0.000000170 -0.000000121 0.000000033 14 6 0.000000231 -0.000000106 -0.000000306 15 6 0.000000567 0.000000030 -0.000000518 16 6 0.000000002 -0.000000394 -0.000000300 17 6 -0.000000271 -0.000000871 -0.000000578 18 6 -0.000000123 -0.000000503 -0.000000594 19 6 -0.000000284 -0.000000407 -0.000000144 20 6 -0.000000166 -0.000000543 -0.000000386 21 6 -0.000000390 -0.000000843 -0.000000281 22 6 -0.000000515 -0.000000737 -0.000000344 23 6 -0.000000205 -0.000000506 -0.000000234 24 6 0.000000027 -0.000000231 -0.000000089 25 6 -0.000000001 -0.000000190 -0.000000299 26 6 0.000000234 0.000000403 0.000000134 27 6 0.000000454 0.000000693 0.000000268 28 6 0.000000687 0.000000897 0.000000272 29 6 0.000000539 0.000000843 0.000000342 30 6 0.000000371 0.000000532 0.000000163 31 6 0.000000272 0.000000262 0.000000049 32 1 -0.000000727 0.000000536 0.000001132 33 1 -0.000000453 0.000000432 0.000000646 34 1 0.000000104 0.000000158 -0.000000031 35 1 0.000000164 -0.000000243 -0.000000358 36 1 -0.000000380 -0.000001069 -0.000000755 37 1 -0.000000547 -0.000001051 -0.000000502 38 1 -0.000000623 -0.000000968 -0.000000393 39 1 0.000000103 0.000000037 -0.000000092 40 1 0.000000195 -0.000000047 -0.000000188 41 1 0.000000479 0.000000756 0.000000312 42 1 0.000000680 0.000001025 0.000000369 43 1 0.000000345 0.000000450 0.000000115 44 1 -0.000000370 -0.000000125 0.000000204 45 1 -0.000000375 -0.000000237 0.000000096 46 1 0.000000681 0.000000137 -0.000000441 47 1 0.000000682 -0.000000179 -0.000000756 48 1 0.000000711 0.000000169 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000040 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.41D-11 DEPred=-2.38D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.96662233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 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R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.307302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976555 6.690075 2 9 0 -2.017276 10.804809 2.789889 3 9 0 2.371009 9.380269 -0.060162 4 8 0 1.086109 8.435269 4.457240 5 7 0 1.114044 11.201010 5.099612 6 7 0 2.097950 10.929540 5.983441 7 7 0 2.721442 12.601892 4.591107 8 7 0 -0.484289 7.381162 6.490651 9 7 0 3.759696 4.203462 11.983767 10 6 0 3.035328 11.794266 5.636919 11 6 0 1.504559 12.195384 4.278943 12 6 0 -0.112843 10.439033 5.104448 13 6 0 -0.055273 9.197291 4.171209 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355693 7.109375 3.451679 16 6 0 -1.468509 7.891454 5.803969 17 6 0 -2.181134 7.280767 8.049666 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978835 4.687721 11.271182 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106638 6.377027 10.065282 22 6 0 0.822411 5.801228 10.916234 23 6 0 2.016674 5.281579 10.396191 24 6 0 2.265176 5.349615 9.018681 25 6 0 1.326812 5.924784 8.175839 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176783 9.302217 1.959862 28 6 0 1.284508 9.731897 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435053 2.095242 32 1 0 3.978303 11.847456 6.164138 33 1 0 0.877835 12.587122 3.489885 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965312 4.135452 36 1 0 -2.731226 7.072858 8.956076 37 1 0 -1.014812 6.796850 10.485657 38 1 0 0.635268 5.758236 11.983824 39 1 0 3.189861 4.949300 8.616833 40 1 0 1.514952 5.971752 7.109121 41 1 0 1.957077 8.698087 2.405424 42 1 0 0.430826 10.827305 -0.992945 43 1 0 -1.601442 11.471653 0.359181 44 1 0 -0.937897 11.093219 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468144 6.498721 3.631729 47 1 0 -2.243989 6.499172 3.635059 48 1 0 -1.360446 7.415301 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435527 3.911133 5.614118 2.839497 0.000000 6 N 5.901499 5.210511 6.244993 3.094269 1.350156 7 N 7.622775 5.378601 5.668859 4.478055 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368169 9 N 9.351333 12.707422 13.182715 9.039073 10.166451 10 C 7.187356 5.883317 6.222976 4.058812 2.081342 11 C 6.600512 4.068699 5.244372 3.787526 1.347138 12 C 4.086392 3.019577 5.827838 2.423105 1.444258 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333323 9.534108 4.991321 5.910104 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279609 8.003519 9.164532 20 C 3.984008 7.639902 9.493463 4.770418 6.039041 21 C 4.701755 8.728524 10.848170 6.091727 7.029847 22 C 6.076025 9.956763 11.648560 6.980423 7.942027 23 C 6.766864 10.229108 11.236553 6.788435 7.994257 24 C 6.296975 9.321823 9.933920 5.631891 7.136038 25 C 4.981518 8.000376 8.992354 4.493156 6.111220 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030981 4.693092 29 C 7.835978 3.617952 2.350964 4.944109 5.172420 30 C 6.920046 2.344263 3.608636 4.795567 4.737573 31 C 5.599678 1.355821 4.067471 3.684480 3.704407 32 H 7.964631 6.958423 6.885660 4.787620 3.123314 33 H 6.800499 3.471067 5.011617 4.268142 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613646 6.055389 6.833744 37 H 4.426247 8.734615 11.373307 6.590910 7.275859 38 H 6.774121 10.818148 12.696043 8.001201 8.788935 39 H 7.122381 9.764965 9.777231 5.820650 7.467512 40 H 4.923666 7.381792 7.984325 3.644900 5.616404 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358562 2.554592 4.508891 5.765124 5.469808 44 H 4.161947 2.314435 6.137411 3.360147 2.074142 45 H 3.484485 3.837616 6.773776 2.732959 2.039983 46 H 4.214182 4.653053 5.476693 2.616752 5.173927 47 H 3.468725 4.393656 6.576745 3.938782 5.960585 48 H 4.611240 3.474210 4.883682 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414125 0.000000 9 N 9.165447 11.236681 7.634363 0.000000 10 C 1.321554 1.358126 5.708945 9.921062 0.000000 11 C 2.204493 1.320416 5.658967 11.327875 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468596 13 C 3.304730 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173100 10.363786 6.782665 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991110 8.019430 2.306489 7.761470 7.307838 18 C 5.207076 7.343682 1.378452 6.864030 6.510032 19 C 8.227786 10.359718 6.488553 1.162767 9.069238 20 C 5.596136 7.837619 2.462670 5.394484 6.811141 21 C 6.499770 8.758629 3.732143 4.832547 7.669995 22 C 7.229041 9.479588 4.877442 3.510004 8.287622 23 C 7.167874 9.369241 5.090806 2.592462 8.130400 24 C 6.354228 8.509237 4.251785 3.512689 7.318673 25 C 5.518047 7.705782 2.870711 4.835513 6.619363 26 C 4.054986 4.392936 4.434673 11.366151 4.686272 27 C 4.436882 4.494138 5.194003 11.538951 4.815106 28 C 5.530645 5.086086 6.543593 12.854687 5.677278 29 C 6.223362 5.561150 7.216236 13.942407 6.358500 30 C 5.958091 5.475225 6.695391 13.809965 6.260969 31 C 4.942632 4.912751 5.369342 12.587754 5.475561 32 H 2.100226 2.150186 6.322114 9.609709 1.081661 33 H 3.233278 2.147509 6.161331 12.277496 3.145338 34 H 3.209969 4.980005 1.939925 8.177890 4.338836 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908129 3.349940 7.715725 8.158532 37 H 6.858451 9.077655 4.072216 5.636127 8.055312 38 H 8.055210 10.287857 5.836287 3.489896 9.081693 39 H 6.624975 8.659564 4.892237 3.495315 7.467083 40 H 5.117295 7.194079 2.523075 5.650477 6.195207 41 H 4.219175 4.538850 4.937980 10.732928 4.603424 42 H 7.173543 6.291082 8.289605 14.944956 7.188431 43 H 6.753643 6.154182 7.454869 14.720713 7.032655 44 H 3.256411 3.964567 4.097183 10.995524 4.117108 45 H 2.506689 4.183898 2.765153 9.239663 3.738893 46 H 5.634496 6.952882 2.992056 9.638432 6.658671 47 H 6.632909 7.925447 3.468263 10.536386 7.740584 48 H 6.093634 6.953548 4.180967 11.328255 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788192 4.820247 3.915466 4.674636 18 C 6.664433 4.388022 4.275554 3.671817 4.348053 19 C 10.364839 8.981351 8.941568 8.924032 9.262677 20 C 7.375867 5.370804 5.290337 4.935095 5.478712 21 C 8.362473 6.411693 6.534265 6.147634 6.770245 22 C 9.241439 7.494050 7.602561 7.346154 7.885111 23 C 9.245738 7.690040 7.640429 7.546369 7.933470 24 C 8.361113 6.846778 6.609620 6.600959 6.870151 25 C 7.384973 5.646636 5.353178 5.238645 5.560286 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397961 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581319 4.878674 5.915727 34 H 4.348755 2.649792 1.923947 2.490864 3.089813 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127590 5.746486 5.879532 4.951717 5.673783 37 H 8.603179 6.560217 6.823128 6.313145 7.049165 38 H 10.077585 8.354360 8.563930 8.277704 8.864931 39 H 8.611810 7.306290 6.952689 7.077456 7.211575 40 H 6.836930 5.159945 4.636921 4.613519 4.786615 41 H 3.993236 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053273 5.079350 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453808 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856556 6.616185 11.505546 7.773930 32 H 6.741472 7.896110 7.011010 8.851138 7.099588 33 H 5.736691 7.635857 7.223044 11.285536 8.081088 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743817 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517762 8.777422 8.669675 13.640837 9.878354 44 H 3.392249 5.150908 5.019929 9.901022 6.141742 45 H 2.548463 3.918957 3.537079 8.146964 4.487901 46 H 2.767501 4.802510 4.192123 8.574534 5.087122 47 H 2.691465 4.483703 4.393809 9.427068 5.577744 48 H 3.436175 5.707916 5.404759 10.243033 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043741 9.087571 9.047079 7.939981 6.727490 27 C 8.712160 9.622843 9.383101 8.163001 7.075870 28 C 10.095537 11.006750 10.743110 9.501248 8.437986 29 C 10.854742 11.865673 11.728574 10.541305 9.396682 30 C 10.334808 11.445420 11.470922 10.378059 9.144918 31 C 8.979958 10.114077 10.200401 9.159571 7.895177 32 H 7.863286 8.312578 8.054130 7.301039 6.793777 33 H 9.097819 10.059925 10.117558 9.212699 8.157604 34 H 5.122245 6.015265 5.862927 4.746631 3.557306 35 H 6.804022 8.074539 8.405271 7.547480 6.171940 36 H 2.933083 4.252951 5.274957 5.285595 4.288883 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061631 8.690710 7.419054 6.433206 42 H 11.932234 12.932259 12.766456 11.558658 10.435713 43 H 11.063365 12.226207 12.334883 11.287915 10.022104 44 H 7.104929 8.264802 8.581041 7.804132 6.566946 45 H 5.426162 6.531053 6.836347 6.118651 4.925807 46 H 6.444850 7.430750 7.308468 6.149044 4.919370 47 H 6.777237 7.931294 8.083853 7.115998 5.805102 48 H 7.833633 8.935940 8.936120 7.822015 6.540075 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657092 6.495061 7.264929 7.268813 33 H 3.143995 3.636061 4.050599 4.069360 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343112 9.152548 10.522693 11.167988 10.523678 38 H 10.065126 10.645790 12.031859 12.861337 12.395031 39 H 8.165852 8.204611 9.489116 10.621758 10.600055 40 H 5.909440 6.141761 7.481192 8.488837 8.328925 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928082 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853702 8.695372 8.562224 5.242912 5.204745 37 H 9.145814 8.313564 9.276324 5.649055 6.816203 38 H 11.047824 9.062187 10.901354 7.037915 8.943674 39 H 9.458314 7.363553 9.485114 5.033716 8.086496 40 H 7.138343 6.440885 7.567557 2.774438 5.629780 41 H 3.369232 5.303943 4.179164 3.168277 4.521699 42 H 3.390745 8.052896 4.836583 6.932970 6.062351 43 H 2.135914 8.060540 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699877 3.637906 2.572083 45 H 4.103607 4.586085 3.797629 2.551769 3.016617 46 H 4.248949 7.402227 6.237019 2.666756 3.062500 47 H 4.430937 8.585878 6.843244 3.901289 2.516597 48 H 3.068133 7.892715 5.739311 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315572 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816859 10.106219 7.358993 5.454645 42 H 11.094028 12.251234 13.933190 11.597890 9.507639 43 H 9.722778 11.168860 13.144517 11.562287 9.247839 44 H 6.042594 7.113413 9.072107 8.320240 6.123777 45 H 4.824922 5.522153 7.348653 6.693032 4.614294 46 H 5.813764 6.882155 8.457147 6.374400 4.037651 47 H 5.373987 6.966360 8.862335 7.533054 5.145572 48 H 6.703996 8.113986 9.926098 8.087175 5.701098 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402619 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556896 5.136201 4.548393 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717938372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000013 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3280 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000145 -0.000000758 -0.000000668 2 9 0.000000079 -0.000000031 -0.000000062 3 9 0.000000829 0.000001211 0.000000446 4 8 0.000000228 0.000000259 0.000000096 5 7 -0.000000419 0.000000390 0.000000301 6 7 -0.000000460 0.000000168 0.000000891 7 7 -0.000000795 0.000000619 0.000000945 8 7 -0.000000016 -0.000000314 -0.000000281 9 7 -0.000000285 -0.000000426 -0.000000052 10 6 -0.000000569 0.000000371 0.000000922 11 6 -0.000000418 0.000000395 0.000000816 12 6 -0.000000318 -0.000000190 0.000000182 13 6 0.000000045 0.000000308 0.000000041 14 6 0.000000216 -0.000000152 -0.000000319 15 6 0.000000611 -0.000000010 -0.000000502 16 6 0.000000059 -0.000000346 -0.000000490 17 6 -0.000000135 -0.000000837 -0.000000674 18 6 -0.000000121 -0.000000638 -0.000000283 19 6 -0.000000360 -0.000000414 -0.000000192 20 6 -0.000000173 -0.000000529 -0.000000369 21 6 -0.000000396 -0.000000755 -0.000000514 22 6 -0.000000358 -0.000000782 -0.000000336 23 6 -0.000000290 -0.000000440 -0.000000216 24 6 -0.000000097 -0.000000189 -0.000000212 25 6 0.000000005 -0.000000292 -0.000000168 26 6 0.000000287 0.000000362 0.000000127 27 6 0.000000458 0.000000696 0.000000262 28 6 0.000000533 0.000000933 0.000000415 29 6 0.000000583 0.000000836 0.000000275 30 6 0.000000377 0.000000517 0.000000176 31 6 0.000000190 0.000000329 0.000000120 32 1 -0.000000684 0.000000544 0.000001152 33 1 -0.000000327 0.000000367 0.000000813 34 1 0.000000120 0.000000107 0.000000059 35 1 0.000000132 -0.000000255 -0.000000367 36 1 -0.000000304 -0.000001110 -0.000000730 37 1 -0.000000546 -0.000000996 -0.000000490 38 1 -0.000000604 -0.000000948 -0.000000371 39 1 0.000000090 0.000000005 -0.000000055 40 1 0.000000159 -0.000000050 -0.000000194 41 1 0.000000490 0.000000772 0.000000293 42 1 0.000000684 0.000001016 0.000000378 43 1 0.000000334 0.000000442 0.000000141 44 1 -0.000000328 -0.000000136 0.000000172 45 1 -0.000000413 -0.000000193 0.000000178 46 1 0.000000665 0.000000143 -0.000000458 47 1 0.000000665 -0.000000176 -0.000000749 48 1 0.000000722 0.000000174 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000484 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 0.000000039 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= -1.50D-11 DEPred=-1.31D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.86987810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 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3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.307460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690078 2 9 0 -2.017278 10.804798 2.789886 3 9 0 2.371021 9.380284 -0.060155 4 8 0 1.086116 8.435274 4.457244 5 7 0 1.114031 11.201020 5.099611 6 7 0 2.097947 10.929554 5.983431 7 7 0 2.721411 12.601923 4.591105 8 7 0 -0.484286 7.381153 6.490649 9 7 0 3.759682 4.203432 11.983764 10 6 0 3.035314 11.794292 5.636908 11 6 0 1.504530 12.195405 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355675 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770818 19 6 0 2.978824 4.687696 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106617 6.377067 10.065287 22 6 0 0.822428 5.801261 10.916239 23 6 0 2.016667 5.281562 10.396190 24 6 0 2.265149 5.349555 9.018674 25 6 0 1.326789 5.924731 8.175832 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176792 9.302224 1.959866 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978292 11.847488 6.164120 33 1 0 0.877796 12.587143 3.489897 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731216 7.072879 8.956083 37 1 0 -1.014770 6.796931 10.485665 38 1 0 0.635303 5.758303 11.983833 39 1 0 3.189815 4.949201 8.616822 40 1 0 1.514913 5.971667 7.109110 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601443 11.471645 0.359180 44 1 0 -0.937909 11.093210 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468124 6.498716 3.631735 47 1 0 -2.243969 6.499160 3.635056 48 1 0 -1.360423 7.415289 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435510 3.911127 5.614115 2.839501 0.000000 6 N 5.901490 5.210506 6.244977 3.094266 1.350156 7 N 7.622757 5.378589 5.668858 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182722 9.039079 10.166478 10 C 7.187345 5.883308 6.222961 4.058815 2.081342 11 C 6.600491 4.068688 5.244380 3.787538 1.347137 12 C 4.086374 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333314 9.534109 4.991318 5.910092 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589319 12.279615 8.003525 9.164557 20 C 3.984007 7.639901 9.493465 4.770420 6.039050 21 C 4.701756 8.728510 10.848160 6.091714 7.029826 22 C 6.076025 9.956753 11.648552 6.980414 7.942015 23 C 6.766862 10.229111 11.236558 6.788439 7.994278 24 C 6.296973 9.321838 9.933938 5.631911 7.136090 25 C 4.981516 8.000391 8.992372 4.493178 6.111271 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645132 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920039 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958414 6.885638 4.787621 3.123314 33 H 6.800472 3.471055 5.011640 4.268158 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833729 37 H 4.426249 8.734588 11.373285 6.590884 7.275808 38 H 6.774122 10.818131 12.696027 8.001185 8.788906 39 H 7.122378 9.764989 9.777262 5.820682 7.467590 40 H 4.923662 7.381817 7.984357 3.644945 5.616487 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142119 43 H 7.358553 2.554592 4.508891 5.765124 5.469801 44 H 4.161920 2.314435 6.137414 3.360147 2.074141 45 H 3.484468 3.837619 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468744 4.393657 6.576746 3.938781 5.960585 48 H 4.611251 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165483 11.236729 7.634363 0.000000 10 C 1.321554 1.358127 5.708962 9.921111 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377889 10.060028 3.468597 13 C 3.304727 4.413364 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991106 8.019420 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378451 6.864030 6.510042 19 C 8.227819 10.359761 6.488553 1.162767 9.069284 20 C 5.596153 7.837636 2.462670 5.394483 6.811163 21 C 6.499753 8.758610 3.732139 4.832547 7.669980 22 C 7.229034 9.479582 4.877439 3.510004 8.287618 23 C 7.167904 9.369277 5.090806 2.592462 8.130440 24 C 6.354293 8.509312 4.251787 3.512689 7.318752 25 C 5.518112 7.705851 2.870714 4.835513 6.619436 26 C 4.054977 4.392933 4.434675 11.366156 4.686263 27 C 4.436869 4.494138 5.194005 11.538957 4.815095 28 C 5.530630 5.086082 6.543595 12.854693 5.677263 29 C 6.223348 5.561141 7.216237 13.942413 6.358484 30 C 5.958080 5.475213 6.695392 13.809970 6.260954 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609768 1.081661 33 H 3.233278 2.147509 6.161340 12.277527 3.145338 34 H 3.209975 4.980020 1.939928 8.177895 4.338846 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857946 8.908115 3.349940 7.715720 8.158525 37 H 6.858403 9.077600 4.072209 5.636128 8.055262 38 H 8.055184 10.287829 5.836283 3.489896 9.081667 39 H 6.625069 8.659674 4.892241 3.495313 7.467196 40 H 5.117394 7.194184 2.523082 5.650477 6.195317 41 H 4.219162 4.538856 4.937982 10.732934 4.603415 42 H 7.173529 6.291072 8.289605 14.944962 7.188414 43 H 6.753632 6.154168 7.454869 14.720718 7.032640 44 H 3.256413 3.964565 4.097182 10.995533 4.117108 45 H 2.506692 4.183898 2.765158 9.239672 3.738896 46 H 5.634494 6.952889 2.992046 9.638415 6.658672 47 H 6.632909 7.925449 3.468256 10.536371 7.740585 48 H 6.093628 6.953548 4.180960 11.328241 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364871 8.981361 8.941573 8.924031 9.262665 20 C 7.375878 5.370805 5.290337 4.935094 5.478706 21 C 8.362451 6.411669 6.534251 6.147629 6.770245 22 C 9.241428 7.494035 7.602551 7.346150 7.885108 23 C 9.245765 7.690048 7.640433 7.546368 7.933460 24 C 8.361173 6.846809 6.609638 6.600961 6.870134 25 C 7.385029 5.646668 5.353198 5.238648 5.560269 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603124 6.560171 6.823101 6.313136 7.049170 38 H 10.077555 8.354332 8.563913 8.277698 8.864932 39 H 8.611900 7.306339 6.952719 7.077461 7.211553 40 H 6.837020 5.160002 4.636958 4.613525 4.786590 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741479 7.896110 7.011024 8.851192 7.099615 33 H 5.736687 7.635838 7.223042 11.285563 8.081095 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949759 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392241 5.150887 5.019919 9.901030 6.141738 45 H 2.548462 3.918941 3.537073 8.146972 4.487901 46 H 2.767501 4.802515 4.192119 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087561 9.047083 7.939998 6.727508 27 C 8.712148 9.622834 9.383106 8.163020 7.075888 28 C 10.095525 11.006741 10.743114 9.501266 8.438004 29 C 10.854730 11.865664 11.728578 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144934 31 C 8.979945 10.114068 10.200404 9.159586 7.895193 32 H 7.863275 8.312579 8.054177 7.301128 6.793858 33 H 9.097795 10.059912 10.117580 9.212752 8.157654 34 H 5.122233 6.015256 5.862930 4.746649 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061623 8.690715 7.419074 6.433226 42 H 11.932223 12.932250 12.766460 11.558675 10.435728 43 H 11.063352 12.226198 12.334886 11.287930 10.022118 44 H 7.104903 8.264783 8.581045 7.804158 6.566971 45 H 5.426135 6.531034 6.836353 6.118681 4.925839 46 H 6.444848 7.430744 7.308454 6.149021 4.919348 47 H 6.777245 7.931297 8.083841 7.115973 5.805077 48 H 7.833631 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144005 3.636080 4.050618 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343086 9.152524 10.522669 11.167964 10.523653 38 H 10.065109 10.645774 12.031843 12.861321 12.395015 39 H 8.165881 8.204641 9.489146 10.621786 10.600082 40 H 5.909473 6.141796 7.481224 8.488867 8.328952 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969707 4.928097 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695370 8.562200 5.242910 5.204745 37 H 9.145788 8.313516 9.276268 5.649032 6.816194 38 H 11.047807 9.062164 10.901322 7.037900 8.943670 39 H 9.458341 7.363681 9.485196 5.033746 8.086503 40 H 7.138372 6.441002 7.567638 2.774483 5.629787 41 H 3.369232 5.303930 4.179187 3.168277 4.521699 42 H 3.390745 8.052874 4.836594 6.932971 6.062349 43 H 2.135914 8.060523 4.146366 6.558652 4.573264 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551769 3.016624 46 H 4.248954 7.402226 6.237032 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739319 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359025 5.454683 42 H 11.094025 12.251210 13.933174 11.597918 9.507667 43 H 9.722771 11.168834 13.144500 11.562313 9.247864 44 H 6.042571 7.113362 9.072076 8.320283 6.123824 45 H 4.824904 5.522102 7.348622 6.693078 4.614349 46 H 5.813771 6.882159 8.457145 6.374371 4.037617 47 H 5.374001 6.966379 8.862344 7.533019 5.145531 48 H 6.704004 8.113989 9.926097 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136204 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715606423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000013 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000047 -0.000000807 -0.000000624 2 9 0.000000020 0.000000016 -0.000000030 3 9 0.000000741 0.000001232 0.000000509 4 8 0.000000147 0.000000328 0.000000120 5 7 -0.000000452 0.000000018 0.000000754 6 7 -0.000000575 0.000000281 0.000000484 7 7 -0.000000394 0.000000483 0.000001132 8 7 0.000000089 -0.000000308 -0.000000348 9 7 -0.000000367 -0.000000387 -0.000000113 10 6 -0.000000635 0.000000581 0.000000985 11 6 -0.000000453 0.000000405 0.000000740 12 6 -0.000000261 0.000000131 0.000000258 13 6 0.000000145 -0.000000056 0.000000026 14 6 0.000000229 -0.000000111 -0.000000309 15 6 0.000000573 0.000000030 -0.000000511 16 6 0.000000001 -0.000000385 -0.000000348 17 6 -0.000000283 -0.000000870 -0.000000575 18 6 -0.000000145 -0.000000518 -0.000000527 19 6 -0.000000270 -0.000000426 -0.000000128 20 6 -0.000000169 -0.000000546 -0.000000373 21 6 -0.000000397 -0.000000832 -0.000000306 22 6 -0.000000515 -0.000000736 -0.000000341 23 6 -0.000000208 -0.000000501 -0.000000223 24 6 0.000000020 -0.000000230 -0.000000112 25 6 -0.000000005 -0.000000195 -0.000000288 26 6 0.000000237 0.000000395 0.000000126 27 6 0.000000450 0.000000696 0.000000266 28 6 0.000000666 0.000000903 0.000000284 29 6 0.000000549 0.000000839 0.000000332 30 6 0.000000370 0.000000529 0.000000169 31 6 0.000000262 0.000000269 0.000000057 32 1 -0.000000748 0.000000537 0.000001117 33 1 -0.000000451 0.000000429 0.000000652 34 1 0.000000106 0.000000143 -0.000000001 35 1 0.000000163 -0.000000244 -0.000000358 36 1 -0.000000364 -0.000001069 -0.000000765 37 1 -0.000000540 -0.000001047 -0.000000502 38 1 -0.000000620 -0.000000967 -0.000000386 39 1 0.000000112 0.000000033 -0.000000089 40 1 0.000000196 -0.000000045 -0.000000201 41 1 0.000000484 0.000000757 0.000000311 42 1 0.000000681 0.000001024 0.000000370 43 1 0.000000343 0.000000450 0.000000117 44 1 -0.000000370 -0.000000122 0.000000197 45 1 -0.000000384 -0.000000236 0.000000118 46 1 0.000000681 0.000000136 -0.000000443 47 1 0.000000678 -0.000000180 -0.000000755 48 1 0.000000712 0.000000171 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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= 3.00D-11 DEPred=-1.31D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.13715110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.664998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690075 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371010 9.380271 -0.060161 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114042 11.201011 5.099612 6 7 0 2.097949 10.929542 5.983441 7 7 0 2.721438 12.601896 4.591107 8 7 0 -0.484289 7.381160 6.490651 9 7 0 3.759695 4.203459 11.983766 10 6 0 3.035326 11.794269 5.636919 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280769 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978834 4.687718 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106635 6.377033 10.065282 22 6 0 0.822414 5.801233 10.916235 23 6 0 2.016674 5.281577 10.396191 24 6 0 2.265172 5.349606 9.018680 25 6 0 1.326808 5.924776 8.175838 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284509 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095242 32 1 0 3.978301 11.847461 6.164137 33 1 0 0.877831 12.587124 3.489886 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965310 4.135451 36 1 0 -2.731225 7.072861 8.956077 37 1 0 -1.014806 6.796862 10.485658 38 1 0 0.635274 5.758247 11.983825 39 1 0 3.189854 4.949286 8.616832 40 1 0 1.514947 5.971739 7.109119 41 1 0 1.957078 8.698089 2.405424 42 1 0 0.430827 10.827306 -0.992945 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937899 11.093218 4.816800 45 1 0 -0.267782 10.114799 6.135102 46 1 0 -0.468141 6.498720 3.631729 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415299 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614118 2.839498 0.000000 6 N 5.901497 5.210510 6.244992 3.094269 1.350156 7 N 7.622772 5.378599 5.668859 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351333 12.707422 13.182716 9.039074 10.166454 10 C 7.187354 5.883316 6.222975 4.058813 2.081342 11 C 6.600509 4.068697 5.244373 3.787528 1.347138 12 C 4.086390 3.019577 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279610 8.003520 9.164535 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728522 10.848169 6.091725 7.029843 22 C 6.076025 9.956761 11.648559 6.980422 7.942024 23 C 6.766863 10.229108 11.236554 6.788435 7.994260 24 C 6.296975 9.321825 9.933923 5.631894 7.136045 25 C 4.981518 8.000378 8.992357 4.493159 6.111227 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964630 6.958422 6.885658 4.787620 3.123314 33 H 6.800495 3.471066 5.011619 4.268144 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833741 37 H 4.426247 8.734611 11.373304 6.590906 7.275851 38 H 6.774121 10.818145 12.696041 8.001199 8.788930 39 H 7.122381 9.764968 9.777236 5.820654 7.467523 40 H 4.923665 7.381795 7.984329 3.644906 5.616416 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161943 2.314434 6.137411 3.360147 2.074142 45 H 3.484483 3.837616 6.773776 2.732959 2.039983 46 H 4.214183 4.653053 5.476694 2.616752 5.173927 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165451 11.236687 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921068 0.000000 11 C 2.204493 1.320416 5.658968 11.327879 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304730 4.413363 2.976943 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738566 6.934629 3.173100 10.363785 6.782665 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991109 8.019428 2.306489 7.761470 7.307837 18 C 5.207077 7.343682 1.378452 6.864030 6.510033 19 C 8.227790 10.359723 6.488553 1.162767 9.069243 20 C 5.596138 7.837620 2.462670 5.394484 6.811144 21 C 6.499766 8.758625 3.732142 4.832547 7.669992 22 C 7.229039 9.479586 4.877441 3.510004 8.287620 23 C 7.167878 9.369245 5.090806 2.592462 8.130405 24 C 6.354237 8.509247 4.251785 3.512689 7.318684 25 C 5.518056 7.705791 2.870711 4.835513 6.619373 26 C 4.054985 4.392936 4.434674 11.366152 4.686271 27 C 4.436881 4.494138 5.194003 11.538952 4.815105 28 C 5.530644 5.086086 6.543593 12.854688 5.677277 29 C 6.223361 5.561149 7.216237 13.942408 6.358498 30 C 5.958090 5.475223 6.695392 13.809965 6.260967 31 C 4.942631 4.912750 5.369342 12.587755 5.475560 32 H 2.100226 2.150186 6.322117 9.609716 1.081661 33 H 3.233278 2.147509 6.161332 12.277499 3.145338 34 H 3.209970 4.980007 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857950 8.908127 3.349940 7.715724 8.158530 37 H 6.858443 9.077646 4.072215 5.636127 8.055304 38 H 8.055205 10.287852 5.836286 3.489896 9.081687 39 H 6.624988 8.659579 4.892237 3.495315 7.467099 40 H 5.117309 7.194094 2.523076 5.650477 6.195223 41 H 4.219174 4.538851 4.937980 10.732929 4.603423 42 H 7.173542 6.291081 8.289605 14.944957 7.188429 43 H 6.753642 6.154181 7.454869 14.720713 7.032653 44 H 3.256411 3.964567 4.097183 10.995525 4.117108 45 H 2.506689 4.183898 2.765153 9.239664 3.738894 46 H 5.634496 6.952883 2.992055 9.638430 6.658672 47 H 6.632909 7.925448 3.468262 10.536384 7.740584 48 H 6.093633 6.953549 4.180966 11.328253 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208059 4.788190 4.820246 3.915466 4.674637 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364843 8.981352 8.941569 8.924032 9.262675 20 C 7.375868 5.370804 5.290337 4.935095 5.478711 21 C 8.362469 6.411689 6.534263 6.147633 6.770245 22 C 9.241436 7.494048 7.602559 7.346153 7.885111 23 C 9.245741 7.690041 7.640430 7.546369 7.933469 24 C 8.361121 6.846783 6.609623 6.600960 6.870148 25 C 7.384980 5.646640 5.353181 5.238646 5.560284 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127587 5.746484 5.879531 4.951717 5.673784 37 H 8.603171 6.560210 6.823124 6.313144 7.049165 38 H 10.077580 8.354356 8.563927 8.277703 8.864932 39 H 8.611822 7.306297 6.952694 7.077457 7.211572 40 H 6.836943 5.159954 4.636926 4.613520 4.786611 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053272 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896109 7.011012 8.851144 7.099591 33 H 5.736690 7.635854 7.223044 11.285539 8.081088 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392248 5.150905 5.019927 9.901023 6.141741 45 H 2.548463 3.918954 3.537078 8.146965 4.487901 46 H 2.767501 4.802511 4.192122 8.574532 5.087121 47 H 2.691465 4.483705 4.393809 9.427066 5.577743 48 H 3.436175 5.707917 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087569 9.047080 7.939984 6.727492 27 C 8.712159 9.622841 9.383102 8.163004 7.075872 28 C 10.095535 11.006749 10.743110 9.501251 8.437989 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445418 11.470922 10.378062 9.144920 31 C 8.979956 10.114076 10.200401 9.159573 7.895179 32 H 7.863283 8.312577 8.054135 7.301051 6.793788 33 H 9.097815 10.059923 10.117560 9.212706 8.157611 34 H 5.122243 6.015263 5.862927 4.746633 3.557309 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419057 6.433209 42 H 11.932233 12.932258 12.766457 11.558661 10.435715 43 H 11.063363 12.226206 12.334884 11.287917 10.022106 44 H 7.104925 8.264799 8.581041 7.804136 6.566949 45 H 5.426157 6.531050 6.836348 6.118655 4.925811 46 H 6.444850 7.430749 7.308466 6.149041 4.919367 47 H 6.777238 7.931295 8.083852 7.115995 5.805099 48 H 7.833633 8.935940 8.936119 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495059 7.264927 7.268811 33 H 3.143996 3.636063 4.050601 4.069361 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343108 9.152544 10.522689 11.167984 10.523674 38 H 10.065123 10.645788 12.031857 12.861335 12.395029 39 H 8.165856 8.204615 9.489121 10.621762 10.600059 40 H 5.909445 6.141766 7.481196 8.488842 8.328929 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655205 4.737286 5.442463 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969699 4.928084 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853702 8.695371 8.562221 5.242912 5.204745 37 H 9.145810 8.313556 9.276316 5.649052 6.816202 38 H 11.047821 9.062182 10.901349 7.037912 8.943674 39 H 9.458318 7.363571 9.485125 5.033721 8.086497 40 H 7.138347 6.440902 7.567568 2.774444 5.629781 41 H 3.369232 5.303942 4.179166 3.168277 4.521699 42 H 3.390745 8.052894 4.836584 6.932971 6.062351 43 H 2.135914 8.060538 4.146370 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402227 6.237021 2.666755 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516596 48 H 3.068134 7.892715 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816855 10.106216 7.358997 5.454650 42 H 11.094028 12.251230 13.933187 11.597894 9.507643 43 H 9.722777 11.168856 13.144514 11.562291 9.247842 44 H 6.042591 7.113405 9.072102 8.320246 6.123784 45 H 4.824919 5.522145 7.348648 6.693038 4.614302 46 H 5.813765 6.882156 8.457147 6.374396 4.037646 47 H 5.373989 6.966363 8.862336 7.533049 5.145566 48 H 6.703997 8.113987 9.926098 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717620639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2394 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2069 1015. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000164 -0.000000756 -0.000000662 2 9 0.000000068 -0.000000026 -0.000000061 3 9 0.000000821 0.000001212 0.000000452 4 8 0.000000224 0.000000262 0.000000101 5 7 -0.000000376 0.000000383 0.000000358 6 7 -0.000000456 0.000000170 0.000000856 7 7 -0.000000773 0.000000632 0.000000944 8 7 -0.000000012 -0.000000310 -0.000000285 9 7 -0.000000301 -0.000000417 -0.000000066 10 6 -0.000000604 0.000000338 0.000000962 11 6 -0.000000458 0.000000385 0.000000773 12 6 -0.000000308 -0.000000160 0.000000191 13 6 0.000000059 0.000000286 0.000000051 14 6 0.000000209 -0.000000156 -0.000000320 15 6 0.000000610 -0.000000008 -0.000000502 16 6 0.000000086 -0.000000363 -0.000000449 17 6 -0.000000151 -0.000000834 -0.000000668 18 6 -0.000000109 -0.000000624 -0.000000342 19 6 -0.000000348 -0.000000418 -0.000000184 20 6 -0.000000175 -0.000000528 -0.000000366 21 6 -0.000000394 -0.000000765 -0.000000488 22 6 -0.000000358 -0.000000786 -0.000000342 23 6 -0.000000291 -0.000000440 -0.000000216 24 6 -0.000000089 -0.000000191 -0.000000193 25 6 0.000000015 -0.000000289 -0.000000185 26 6 0.000000289 0.000000360 0.000000133 27 6 0.000000461 0.000000693 0.000000262 28 6 0.000000541 0.000000933 0.000000403 29 6 0.000000579 0.000000836 0.000000282 30 6 0.000000379 0.000000516 0.000000173 31 6 0.000000195 0.000000332 0.000000108 32 1 -0.000000678 0.000000546 0.000001154 33 1 -0.000000338 0.000000378 0.000000793 34 1 0.000000118 0.000000114 0.000000044 35 1 0.000000131 -0.000000254 -0.000000367 36 1 -0.000000313 -0.000001109 -0.000000726 37 1 -0.000000549 -0.000000999 -0.000000491 38 1 -0.000000607 -0.000000950 -0.000000376 39 1 0.000000090 0.000000010 -0.000000058 40 1 0.000000160 -0.000000049 -0.000000191 41 1 0.000000489 0.000000771 0.000000295 42 1 0.000000683 0.000001016 0.000000378 43 1 0.000000335 0.000000442 0.000000140 44 1 -0.000000332 -0.000000133 0.000000175 45 1 -0.000000408 -0.000000192 0.000000168 46 1 0.000000665 0.000000145 -0.000000457 47 1 0.000000667 -0.000000175 -0.000000750 48 1 0.000000721 0.000000173 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000033 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= -3.27D-11 DEPred=-9.66D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.91273383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.596525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690078 2 9 0 -2.017278 10.804799 2.789886 3 9 0 2.371021 9.380283 -0.060155 4 8 0 1.086116 8.435274 4.457244 5 7 0 1.114032 11.201020 5.099611 6 7 0 2.097947 10.929554 5.983432 7 7 0 2.721412 12.601922 4.591105 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203432 11.983764 10 6 0 3.035314 11.794291 5.636908 11 6 0 1.504531 12.195404 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770818 19 6 0 2.978825 4.687697 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106618 6.377065 10.065287 22 6 0 0.822428 5.801259 10.916239 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265150 5.349558 9.018675 25 6 0 1.326790 5.924734 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284517 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847487 6.164121 33 1 0 0.877798 12.587142 3.489895 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014772 6.796927 10.485665 38 1 0 0.635301 5.758300 11.983833 39 1 0 3.189817 4.949206 8.616823 40 1 0 1.514915 5.971671 7.109111 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471645 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114798 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635057 48 1 0 -1.360424 7.415290 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435511 3.911128 5.614115 2.839501 0.000000 6 N 5.901490 5.210506 6.244978 3.094266 1.350156 7 N 7.622758 5.378590 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182721 9.039079 10.166477 10 C 7.187346 5.883308 6.222962 4.058815 2.081342 11 C 6.600492 4.068689 5.244379 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328091 19 C 8.191612 11.589319 12.279615 8.003524 9.164556 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728511 10.848160 6.091714 7.029827 22 C 6.076025 9.956754 11.648552 6.980414 7.942016 23 C 6.766862 10.229111 11.236557 6.788439 7.994278 24 C 6.296973 9.321837 9.933937 5.631911 7.136087 25 C 4.981516 8.000390 8.992371 4.493177 6.111269 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958414 6.885639 4.787621 3.123314 33 H 6.800473 3.471055 5.011638 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734590 11.373286 6.590886 7.275811 38 H 6.774122 10.818132 12.696028 8.001185 8.788908 39 H 7.122378 9.764988 9.777260 5.820681 7.467586 40 H 4.923662 7.381816 7.984355 3.644942 5.616484 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869623 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161921 2.314435 6.137414 3.360147 2.074141 45 H 3.484469 3.837619 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616751 5.173929 47 H 3.468743 4.393657 6.576747 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165482 11.236727 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921109 0.000000 11 C 2.204493 1.320416 5.658978 11.327909 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304727 4.413364 2.976945 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363774 6.782665 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991106 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378451 6.864030 6.510042 19 C 8.227818 10.359760 6.488553 1.162767 9.069282 20 C 5.596153 7.837636 2.462670 5.394483 6.811162 21 C 6.499754 8.758611 3.732139 4.832547 7.669981 22 C 7.229035 9.479582 4.877439 3.510004 8.287619 23 C 7.167904 9.369276 5.090806 2.592462 8.130438 24 C 6.354291 8.509309 4.251787 3.512689 7.318748 25 C 5.518109 7.705848 2.870714 4.835513 6.619433 26 C 4.054977 4.392933 4.434675 11.366156 4.686264 27 C 4.436869 4.494138 5.194004 11.538957 4.815095 28 C 5.530631 5.086082 6.543594 12.854693 5.677264 29 C 6.223349 5.561141 7.216237 13.942412 6.358485 30 C 5.958080 5.475213 6.695392 13.809970 6.260955 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609766 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209975 4.980020 1.939928 8.177895 4.338846 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857946 8.908115 3.349940 7.715721 8.158525 37 H 6.858406 9.077603 4.072210 5.636128 8.055264 38 H 8.055185 10.287830 5.836283 3.489896 9.081668 39 H 6.625065 8.659669 4.892241 3.495314 7.467192 40 H 5.117390 7.194179 2.523082 5.650477 6.195312 41 H 4.219163 4.538855 4.937982 10.732934 4.603416 42 H 7.173529 6.291073 8.289605 14.944962 7.188415 43 H 6.753633 6.154168 7.454869 14.720718 7.032641 44 H 3.256413 3.964565 4.097182 10.995533 4.117108 45 H 2.506692 4.183898 2.765158 9.239672 3.738896 46 H 5.634494 6.952888 2.992047 9.638416 6.658672 47 H 6.632910 7.925449 3.468257 10.536371 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364870 8.981361 8.941573 8.924031 9.262665 20 C 7.375878 5.370805 5.290337 4.935094 5.478707 21 C 8.362452 6.411671 6.534252 6.147629 6.770245 22 C 9.241429 7.494036 7.602552 7.346150 7.885108 23 C 9.245764 7.690048 7.640433 7.546368 7.933460 24 C 8.361171 6.846808 6.609637 6.600961 6.870134 25 C 7.385027 5.646666 5.353197 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878675 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603127 6.560173 6.823103 6.313137 7.049169 38 H 10.077556 8.354334 8.563914 8.277698 8.864932 39 H 8.611896 7.306336 6.952718 7.077460 7.211554 40 H 6.837016 5.159999 4.636956 4.613524 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133884 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531326 6.856551 6.616182 11.505551 7.773930 32 H 6.741479 7.896110 7.011024 8.851191 7.099614 33 H 5.736687 7.635839 7.223042 11.285563 8.081095 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640841 9.878353 44 H 3.392241 5.150888 5.019920 9.901030 6.141739 45 H 2.548462 3.918942 3.537073 8.146972 4.487901 46 H 2.767501 4.802515 4.192119 8.574518 5.087114 47 H 2.691467 4.483714 4.393809 9.427054 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383106 8.163019 7.075887 28 C 10.095526 11.006742 10.743114 9.501265 8.438003 29 C 10.854731 11.865665 11.728578 10.541321 9.396698 30 C 10.334796 11.445411 11.470925 10.378074 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863276 8.312580 8.054175 7.301124 6.793854 33 H 9.097796 10.059913 10.117579 9.212750 8.157652 34 H 5.122233 6.015256 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435728 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581045 7.804157 6.566970 45 H 5.426137 6.531036 6.836353 6.118679 4.925837 46 H 6.444848 7.430744 7.308454 6.149022 4.919349 47 H 6.777244 7.931297 8.083841 7.115974 5.805078 48 H 7.833632 8.935936 8.936109 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657078 6.495042 7.264910 7.268797 33 H 3.144004 3.636079 4.050617 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343087 9.152525 10.522670 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165879 8.204640 9.489145 10.621784 10.600081 40 H 5.909471 6.141794 7.481222 8.488865 8.328951 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695370 8.562201 5.242910 5.204745 37 H 9.145789 8.313519 9.276271 5.649033 6.816195 38 H 11.047808 9.062165 10.901324 7.037901 8.943670 39 H 9.458340 7.363676 9.485193 5.033744 8.086503 40 H 7.138371 6.440997 7.567634 2.774481 5.629787 41 H 3.369232 5.303931 4.179185 3.168276 4.521699 42 H 3.390745 8.052875 4.836593 6.932970 6.062349 43 H 2.135914 8.060524 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237031 2.666749 3.062500 47 H 4.430938 8.585879 6.843247 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106204 7.359024 5.454681 42 H 11.094025 12.251211 13.933174 11.597917 9.507666 43 H 9.722772 11.168835 13.144501 11.562312 9.247863 44 H 6.042571 7.113365 9.072077 8.320281 6.123821 45 H 4.824905 5.522105 7.348623 6.693076 4.614347 46 H 5.813770 6.882159 8.457145 6.374372 4.037619 47 H 5.374001 6.966378 8.862344 7.533020 5.145533 48 H 6.704004 8.113989 9.926097 8.087155 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556894 5.136204 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715697659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000072 -0.000000798 -0.000000653 2 9 0.000000039 0.000000010 -0.000000033 3 9 0.000000751 0.000001228 0.000000499 4 8 0.000000141 0.000000315 0.000000128 5 7 -0.000000404 0.000000081 0.000000689 6 7 -0.000000569 0.000000301 0.000000517 7 7 -0.000000467 0.000000554 0.000001006 8 7 0.000000047 -0.000000303 -0.000000317 9 7 -0.000000324 -0.000000415 -0.000000074 10 6 -0.000000648 0.000000461 0.000001071 11 6 -0.000000476 0.000000392 0.000000769 12 6 -0.000000286 0.000000082 0.000000253 13 6 0.000000144 0.000000008 0.000000037 14 6 0.000000229 -0.000000115 -0.000000309 15 6 0.000000591 0.000000018 -0.000000511 16 6 0.000000019 -0.000000381 -0.000000365 17 6 -0.000000240 -0.000000876 -0.000000581 18 6 -0.000000124 -0.000000530 -0.000000523 19 6 -0.000000525 -0.000000270 -0.000000359 20 6 -0.000000172 -0.000000539 -0.000000397 21 6 -0.000000361 -0.000000856 -0.000000260 22 6 -0.000000328 -0.000000823 -0.000000397 23 6 -0.000000158 -0.000000526 -0.000000173 24 6 -0.000000023 -0.000000231 0.000000060 25 6 0.000000064 -0.000000241 -0.000000243 26 6 0.000000245 0.000000384 0.000000125 27 6 0.000000448 0.000000695 0.000000269 28 6 0.000000652 0.000000903 0.000000303 29 6 0.000000555 0.000000839 0.000000321 30 6 0.000000366 0.000000532 0.000000170 31 6 0.000000244 0.000000273 0.000000073 32 1 -0.000000716 0.000000551 0.000001123 33 1 -0.000000413 0.000000413 0.000000689 34 1 0.000000115 0.000000143 -0.000000002 35 1 0.000000158 -0.000000242 -0.000000361 36 1 -0.000000369 -0.000001080 -0.000000748 37 1 -0.000000566 -0.000001045 -0.000000505 38 1 -0.000000640 -0.000000965 -0.000000436 39 1 0.000000069 0.000000070 -0.000000085 40 1 0.000000188 -0.000000028 -0.000000201 41 1 0.000000479 0.000000760 0.000000305 42 1 0.000000682 0.000001024 0.000000370 43 1 0.000000344 0.000000450 0.000000121 44 1 -0.000000359 -0.000000127 0.000000196 45 1 -0.000000385 -0.000000226 0.000000104 46 1 0.000000670 0.000000143 -0.000000446 47 1 0.000000671 -0.000000183 -0.000000753 48 1 0.000000711 0.000000172 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000046 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= 3.14D-11 DEPred=-8.60D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.21827129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 -0.00000 -0.00000 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-3.12682 D102 0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.913765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976553 6.690075 2 9 0 -2.017275 10.804812 2.789891 3 9 0 2.371005 9.380264 -0.060164 4 8 0 1.086109 8.435268 4.457240 5 7 0 1.114047 11.201009 5.099611 6 7 0 2.097953 10.929539 5.983441 7 7 0 2.721447 12.601888 4.591103 8 7 0 -0.484289 7.381164 6.490653 9 7 0 3.759697 4.203466 11.983767 10 6 0 3.035332 11.794263 5.636917 11 6 0 1.504564 12.195381 4.278941 12 6 0 -0.112841 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348776 8.336836 4.372335 15 6 0 -1.355697 7.109377 3.451680 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181136 7.280764 8.049666 18 6 0 -0.860609 7.035203 7.770818 19 6 0 2.978836 4.687725 11.271182 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106645 6.377015 10.065281 22 6 0 0.822405 5.801216 10.916233 23 6 0 2.016675 5.281582 10.396192 24 6 0 2.265182 5.349630 9.018684 25 6 0 1.326817 5.924797 8.175841 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176781 9.302215 1.959861 28 6 0 1.284506 9.731894 0.645651 29 6 0 0.311468 10.509837 0.036797 30 6 0 -0.808049 10.865459 0.782489 31 6 0 -0.913194 10.435054 2.095242 32 1 0 3.978307 11.847453 6.164136 33 1 0 0.877841 12.587118 3.489881 34 1 0 0.930477 8.013149 5.323459 35 1 0 -2.212018 8.965315 4.135455 36 1 0 -2.731229 7.072853 8.956075 37 1 0 -1.014824 6.796827 10.485655 38 1 0 0.635257 5.758215 11.983822 39 1 0 3.189872 4.949325 8.616837 40 1 0 1.514963 5.971774 7.109125 41 1 0 1.957075 8.698084 2.405422 42 1 0 0.430824 10.827303 -0.992946 43 1 0 -1.601442 11.471655 0.359182 44 1 0 -0.937895 11.093221 4.816801 45 1 0 -0.267779 10.114801 6.135102 46 1 0 -0.468148 6.498722 3.631729 47 1 0 -2.243992 6.499176 3.635061 48 1 0 -1.360450 7.415303 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435532 3.911132 5.614119 2.839497 0.000000 6 N 5.901503 5.210510 6.244996 3.094270 1.350156 7 N 7.622780 5.378600 5.668859 4.478054 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368168 9 N 9.351332 12.707420 13.182715 9.039072 10.166449 10 C 7.187361 5.883316 6.222978 4.058812 2.081342 11 C 6.600517 4.068698 5.244372 3.787525 1.347138 12 C 4.086397 3.019576 5.827839 2.423105 1.444259 13 C 4.035705 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717666 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256627 17 C 1.715562 6.333324 9.534108 4.991322 5.910108 18 C 2.544038 6.352752 8.790160 4.090194 5.328091 19 C 8.191613 11.589314 12.279609 8.003518 9.164530 20 C 3.984008 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728528 10.848174 6.091731 7.029857 22 C 6.076025 9.956766 11.648563 6.980427 7.942034 23 C 6.766864 10.229107 11.236553 6.788434 7.994256 24 C 6.296976 9.321819 9.933916 5.631887 7.136027 25 C 4.981519 8.000373 8.992350 4.493150 6.111209 26 C 5.262799 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693093 29 C 7.835978 3.617952 2.350964 4.944110 5.172421 30 C 6.920047 2.344263 3.608636 4.795567 4.737572 31 C 5.599679 1.355821 4.067471 3.684480 3.704406 32 H 7.964636 6.958422 6.885663 4.787621 3.123314 33 H 6.800503 3.471066 5.011614 4.268140 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200977 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242863 10.613646 6.055390 6.833749 37 H 4.426247 8.734623 11.373315 6.590918 7.275877 38 H 6.774120 10.818153 12.696048 8.001207 8.788948 39 H 7.122381 9.764958 9.777224 5.820641 7.467495 40 H 4.923667 7.381784 7.984317 3.644888 5.616385 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142125 43 H 7.358563 2.554592 4.508891 5.765124 5.469807 44 H 4.161952 2.314434 6.137412 3.360147 2.074142 45 H 3.484491 3.837615 6.773776 2.732959 2.039983 46 H 4.214179 4.653052 5.476691 2.616753 5.173927 47 H 3.468720 4.393656 6.576744 3.938782 5.960585 48 H 4.611237 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414124 0.000000 9 N 9.165444 11.236678 7.634363 0.000000 10 C 1.321554 1.358127 5.708944 9.921059 0.000000 11 C 2.204493 1.320416 5.658966 11.327872 2.085245 12 C 2.429163 3.602034 3.377885 10.060014 3.468596 13 C 3.304731 4.413362 2.976943 10.026382 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724804 15 C 5.738567 6.934628 3.173102 10.363788 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961913 17 C 5.991114 8.019435 2.306489 7.761470 7.307843 18 C 5.207078 7.343684 1.378452 6.864030 6.510034 19 C 8.227783 10.359714 6.488553 1.162767 9.069235 20 C 5.596137 7.837619 2.462670 5.394484 6.811142 21 C 6.499781 8.758640 3.732144 4.832546 7.670007 22 C 7.229049 9.479597 4.877443 3.510003 8.287631 23 C 7.167873 9.369239 5.090806 2.592461 8.130398 24 C 6.354216 8.509224 4.251784 3.512689 7.318660 25 C 5.518035 7.705769 2.870710 4.835513 6.619350 26 C 4.054987 4.392935 4.434673 11.366150 4.686273 27 C 4.436884 4.494138 5.194003 11.538951 4.815107 28 C 5.530647 5.086085 6.543593 12.854687 5.677279 29 C 6.223363 5.561149 7.216236 13.942406 6.358501 30 C 5.958092 5.475224 6.695391 13.809964 6.260969 31 C 4.942632 4.912750 5.369342 12.587753 5.475561 32 H 2.100226 2.150186 6.322114 9.609705 1.081661 33 H 3.233278 2.147509 6.161330 12.277493 3.145338 34 H 3.209970 4.980004 1.939925 8.177889 4.338836 35 H 5.084199 6.145841 3.322881 10.951374 6.147522 36 H 6.857957 8.908135 3.349940 7.715725 8.158538 37 H 6.858471 9.077675 4.072218 5.636126 8.055333 38 H 8.055224 10.287873 5.836288 3.489895 9.081708 39 H 6.624955 8.659542 4.892235 3.495314 7.467060 40 H 5.117272 7.194056 2.523073 5.650476 6.195183 41 H 4.219178 4.538850 4.937980 10.732927 4.603426 42 H 7.173544 6.291082 8.289605 14.944955 7.188432 43 H 6.753643 6.154182 7.454869 14.720712 7.032655 44 H 3.256411 3.964568 4.097182 10.995522 4.117108 45 H 2.506688 4.183898 2.765152 9.239660 3.738893 46 H 5.634498 6.952881 2.992058 9.638435 6.658672 47 H 6.632910 7.925447 3.468265 10.536387 7.740584 48 H 6.093635 6.953548 4.180968 11.328256 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969399 2.523560 1.504088 2.481460 17 C 7.208066 4.788196 4.820249 3.915466 4.674634 18 C 6.664435 4.388023 4.275555 3.671817 4.348053 19 C 10.364836 8.981349 8.941567 8.924031 9.262678 20 C 7.375867 5.370805 5.290337 4.935095 5.478713 21 C 8.362483 6.411700 6.534269 6.147635 6.770244 22 C 9.241447 7.494056 7.602564 7.346155 7.885111 23 C 9.245737 7.690039 7.640429 7.546369 7.933472 24 C 8.361102 6.846771 6.609616 6.600959 6.870154 25 C 7.384961 5.646628 5.353174 5.238644 5.560289 26 C 3.315798 2.517402 1.524938 2.537701 2.999464 27 C 3.722363 3.583841 2.533580 3.623593 3.667084 28 C 4.395224 4.725833 3.809248 4.771638 4.660693 29 C 4.718084 5.085876 4.353233 5.125937 5.099410 30 C 4.397959 4.398237 3.851348 4.424174 4.640328 31 C 3.703086 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626674 7.632718 33 H 1.081136 2.864008 3.581318 4.878673 5.915724 34 H 4.348754 2.649791 1.923947 2.490864 3.089814 35 H 4.926144 2.741777 2.169480 1.093748 2.155305 36 H 8.127596 5.746490 5.879533 4.951717 5.673781 37 H 8.603198 6.560231 6.823137 6.313148 7.049163 38 H 10.077599 8.354370 8.563935 8.277705 8.864930 39 H 8.611791 7.306277 6.952682 7.077454 7.211579 40 H 6.836910 5.159930 4.636911 4.613517 4.786621 41 H 3.993235 3.821021 2.723372 3.863663 3.820091 42 H 5.551337 6.133884 5.437069 6.177025 6.063771 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720302 1.402033 26 C 3.865427 6.248515 5.761995 10.309392 6.772738 27 C 4.874934 7.242071 6.561823 10.547114 7.381996 28 C 6.129810 8.534527 7.914649 11.883447 8.762107 29 C 6.579098 8.991443 8.559317 12.931483 9.557758 30 C 5.873345 8.218715 7.969339 12.748239 9.103310 31 C 4.531328 6.856557 6.616185 11.505545 7.773930 32 H 6.741473 7.896114 7.011012 8.851135 7.099589 33 H 5.736691 7.635861 7.223046 11.285533 8.081088 34 H 2.449661 4.201277 3.186524 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829308 2.743815 2.729642 4.584178 2.162436 38 H 6.867832 5.072259 4.649486 2.673231 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784103 6.917898 42 H 7.643608 10.058285 9.635941 13.949753 10.628322 43 H 6.517762 8.777423 8.669676 13.640836 9.878354 44 H 3.392250 5.150912 5.019930 9.901020 6.141742 45 H 2.548464 3.918961 3.537080 8.146962 4.487901 46 H 2.767502 4.802508 4.192123 8.574536 5.087124 47 H 2.691465 4.483700 4.393809 9.427069 5.577744 48 H 3.436175 5.707914 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043745 9.087574 9.047079 7.939977 6.727486 27 C 8.712164 9.622846 9.383101 8.162997 7.075865 28 C 10.095541 11.006753 10.743109 9.501245 8.437982 29 C 10.854746 11.865677 11.728574 10.541301 9.396678 30 C 10.334812 11.445423 11.470921 10.378056 9.144914 31 C 8.979962 10.114081 10.200401 9.159567 7.895173 32 H 7.863299 8.312589 8.054128 7.301024 6.793763 33 H 9.097828 10.059932 10.117556 9.212688 8.157593 34 H 5.122249 6.015268 5.862926 4.746626 3.557300 35 H 6.804023 8.074540 8.405270 7.547479 6.171939 36 H 2.933082 4.252951 5.274958 5.285597 4.288885 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873344 3.396011 2.143900 1.084200 41 H 8.265575 9.061634 8.690710 7.419050 6.433201 42 H 11.932238 12.932262 12.766456 11.558655 10.435709 43 H 11.063369 12.226210 12.334883 11.287911 10.022100 44 H 7.104936 8.264807 8.581039 7.804125 6.566938 45 H 5.426169 6.531058 6.836346 6.118643 4.925798 46 H 6.444850 7.430750 7.308470 6.149048 4.919375 47 H 6.777234 7.931292 8.083855 7.116004 5.805108 48 H 7.833633 8.935940 8.936122 7.822018 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657094 6.495063 7.264930 7.268813 33 H 3.143993 3.636058 4.050596 4.069357 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302310 8.318029 9.605195 10.031170 9.213576 37 H 8.343119 9.152555 10.522700 11.167995 10.523686 38 H 10.065131 10.645796 12.031864 12.861343 12.395037 39 H 8.165844 8.204603 9.489109 10.621751 10.600049 40 H 5.909431 6.141752 7.481183 8.488830 8.328917 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323527 3.655202 4.737283 5.442460 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192812 3.930581 4.238957 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969698 4.928080 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853704 8.695378 8.562229 5.242913 5.204745 37 H 9.145821 8.313586 9.276341 5.649062 6.816206 38 H 11.047829 9.062204 10.901366 7.037920 8.943676 39 H 9.458307 7.363528 9.485097 5.033709 8.086494 40 H 7.138335 6.440860 7.567538 2.774426 5.629777 41 H 3.369232 5.303946 4.179161 3.168277 4.521699 42 H 3.390745 8.052898 4.836580 6.932971 6.062351 43 H 2.135914 8.060540 4.146369 6.558652 4.573268 44 H 2.800120 5.152982 2.699878 3.637905 2.572082 45 H 4.103607 4.586085 3.797630 2.551768 3.016617 46 H 4.248949 7.402228 6.237017 2.666757 3.062500 47 H 4.430937 8.585878 6.843242 3.901289 2.516597 48 H 3.068133 7.892717 5.739309 3.759897 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315567 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299515 4.958348 4.303132 0.000000 40 H 4.759595 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816866 10.106224 7.358985 5.454635 42 H 11.094029 12.251241 13.933195 11.597883 9.507632 43 H 9.722779 11.168867 13.144522 11.562281 9.247832 44 H 6.042598 7.113426 9.072115 8.320228 6.123763 45 H 4.824927 5.522168 7.348662 6.693019 4.614278 46 H 5.813762 6.882153 8.457146 6.374406 4.037659 47 H 5.373983 6.966354 8.862331 7.533061 5.145582 48 H 6.703994 8.113985 9.926098 8.087179 5.701103 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496101 6.397841 6.060031 4.768069 4.402619 47 H 4.898589 6.877919 5.989141 4.920127 4.819582 48 H 3.556895 5.136200 4.548392 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718069612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000018 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3605 3439. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000142 -0.000000772 -0.000000624 2 9 0.000000052 -0.000000024 -0.000000054 3 9 0.000000825 0.000001214 0.000000450 4 8 0.000000260 0.000000242 0.000000091 5 7 -0.000000535 0.000000310 0.000000337 6 7 -0.000000407 0.000000193 0.000000889 7 7 -0.000000719 0.000000571 0.000001102 8 7 0.000000019 -0.000000287 -0.000000387 9 7 -0.000000333 -0.000000389 -0.000000099 10 6 -0.000000562 0.000000444 0.000000809 11 6 -0.000000357 0.000000388 0.000000823 12 6 -0.000000275 -0.000000212 0.000000165 13 6 0.000000030 0.000000343 0.000000055 14 6 0.000000202 -0.000000153 -0.000000314 15 6 0.000000607 -0.000000005 -0.000000496 16 6 0.000000096 -0.000000374 -0.000000457 17 6 -0.000000240 -0.000000809 -0.000000672 18 6 -0.000000164 -0.000000628 -0.000000299 19 6 -0.000000174 -0.000000539 -0.000000025 20 6 -0.000000179 -0.000000538 -0.000000290 21 6 -0.000000449 -0.000000728 -0.000000528 22 6 -0.000000460 -0.000000739 -0.000000315 23 6 -0.000000309 -0.000000434 -0.000000183 24 6 -0.000000065 -0.000000187 -0.000000329 25 6 0.000000003 -0.000000281 -0.000000244 26 6 0.000000286 0.000000358 0.000000130 27 6 0.000000463 0.000000691 0.000000256 28 6 0.000000528 0.000000940 0.000000410 29 6 0.000000578 0.000000837 0.000000280 30 6 0.000000389 0.000000508 0.000000167 31 6 0.000000208 0.000000340 0.000000101 32 1 -0.000000735 0.000000534 0.000001133 33 1 -0.000000384 0.000000398 0.000000745 34 1 0.000000116 0.000000108 0.000000064 35 1 0.000000128 -0.000000260 -0.000000368 36 1 -0.000000275 -0.000001111 -0.000000743 37 1 -0.000000525 -0.000000992 -0.000000502 38 1 -0.000000597 -0.000000948 -0.000000338 39 1 0.000000128 -0.000000017 -0.000000062 40 1 0.000000151 -0.000000048 -0.000000208 41 1 0.000000501 0.000000771 0.000000300 42 1 0.000000685 0.000001014 0.000000382 43 1 0.000000330 0.000000443 0.000000144 44 1 -0.000000342 -0.000000118 0.000000158 45 1 -0.000000419 -0.000000193 0.000000204 46 1 0.000000671 0.000000141 -0.000000458 47 1 0.000000668 -0.000000172 -0.000000749 48 1 0.000000725 0.000000173 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000485 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 0.000000043 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.77D-11 DEPred=-1.91D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.06391833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.889049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201020 5.099611 6 7 0 2.097948 10.929553 5.983431 7 7 0 2.721412 12.601922 4.591105 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203433 11.983764 10 6 0 3.035315 11.794290 5.636908 11 6 0 1.504531 12.195404 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687698 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106618 6.377064 10.065287 22 6 0 0.822427 5.801259 10.916239 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265150 5.349559 9.018675 25 6 0 1.326790 5.924734 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978293 11.847486 6.164120 33 1 0 0.877798 12.587142 3.489896 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014773 6.796926 10.485665 38 1 0 0.635300 5.758299 11.983833 39 1 0 3.189818 4.949207 8.616823 40 1 0 1.514916 5.971672 7.109111 41 1 0 1.957088 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471645 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635057 48 1 0 -1.360424 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435511 3.911127 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244977 3.094266 1.350157 7 N 7.622758 5.378589 5.668858 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707426 13.182721 9.039078 10.166477 10 C 7.187346 5.883308 6.222961 4.058815 2.081342 11 C 6.600492 4.068688 5.244380 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717681 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333314 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279615 8.003524 9.164555 20 C 3.984007 7.639901 9.493465 4.770420 6.039050 21 C 4.701756 8.728511 10.848161 6.091715 7.029827 22 C 6.076025 9.956753 11.648553 6.980414 7.942016 23 C 6.766863 10.229110 11.236557 6.788439 7.994277 24 C 6.296973 9.321837 9.933937 5.631910 7.136087 25 C 4.981516 8.000390 8.992371 4.493176 6.111268 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964625 6.958414 6.885638 4.787621 3.123314 33 H 6.800473 3.471055 5.011639 4.268158 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426249 8.734590 11.373287 6.590886 7.275811 38 H 6.774122 10.818132 12.696028 8.001185 8.788908 39 H 7.122378 9.764988 9.777260 5.820680 7.467585 40 H 4.923662 7.381816 7.984355 3.644942 5.616482 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142119 43 H 7.358553 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314435 6.137414 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468743 4.393658 6.576746 3.938781 5.960585 48 H 4.611250 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165481 11.236727 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921109 0.000000 11 C 2.204493 1.320416 5.658978 11.327908 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294692 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227818 10.359759 6.488553 1.162767 9.069281 20 C 5.596152 7.837636 2.462670 5.394483 6.811162 21 C 6.499754 8.758612 3.732140 4.832547 7.669982 22 C 7.229035 9.479582 4.877439 3.510004 8.287619 23 C 7.167903 9.369276 5.090806 2.592461 8.130438 24 C 6.354289 8.509308 4.251787 3.512689 7.318747 25 C 5.518108 7.705847 2.870714 4.835513 6.619432 26 C 4.054977 4.392933 4.434675 11.366156 4.686263 27 C 4.436869 4.494138 5.194004 11.538957 4.815095 28 C 5.530630 5.086082 6.543594 12.854693 5.677263 29 C 6.223348 5.561141 7.216237 13.942412 6.358484 30 C 5.958080 5.475213 6.695392 13.809970 6.260954 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609765 1.081661 33 H 3.233278 2.147509 6.161340 12.277525 3.145338 34 H 3.209975 4.980020 1.939928 8.177894 4.338846 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857946 8.908116 3.349940 7.715721 8.158526 37 H 6.858407 9.077604 4.072210 5.636128 8.055265 38 H 8.055186 10.287831 5.836283 3.489896 9.081669 39 H 6.625063 8.659668 4.892241 3.495313 7.467190 40 H 5.117388 7.194178 2.523082 5.650477 6.195310 41 H 4.219162 4.538855 4.937982 10.732933 4.603415 42 H 7.173529 6.291073 8.289605 14.944961 7.188414 43 H 6.753633 6.154168 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995532 4.117108 45 H 2.506693 4.183898 2.765157 9.239671 3.738896 46 H 5.634493 6.952888 2.992047 9.638416 6.658672 47 H 6.632909 7.925449 3.468257 10.536371 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364869 8.981360 8.941573 8.924030 9.262665 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362452 6.411670 6.534252 6.147629 6.770245 22 C 9.241429 7.494035 7.602552 7.346150 7.885108 23 C 9.245763 7.690047 7.640433 7.546368 7.933461 24 C 8.361170 6.846807 6.609637 6.600961 6.870135 25 C 7.385026 5.646665 5.353196 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879526 4.951718 5.673791 37 H 8.603128 6.560173 6.823103 6.313137 7.049169 38 H 10.077557 8.354334 8.563914 8.277698 8.864932 39 H 8.611894 7.306335 6.952717 7.077460 7.211554 40 H 6.837015 5.159998 4.636955 4.613524 4.786591 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557759 30 C 5.873343 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505550 7.773930 32 H 6.741479 7.896111 7.011024 8.851190 7.099614 33 H 5.736688 7.635839 7.223042 11.285562 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392241 5.150888 5.019919 9.901029 6.141738 45 H 2.548462 3.918942 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574518 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743114 9.501265 8.438003 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144933 31 C 8.979945 10.114068 10.200404 9.159585 7.895192 32 H 7.863277 8.312580 8.054175 7.301123 6.793853 33 H 9.097796 10.059913 10.117579 9.212750 8.157651 34 H 5.122233 6.015256 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581044 7.804156 6.566969 45 H 5.426137 6.531035 6.836353 6.118679 4.925836 46 H 6.444848 7.430744 7.308454 6.149022 4.919349 47 H 6.777244 7.931297 8.083842 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144005 3.636080 4.050618 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343087 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165879 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488865 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969707 4.928097 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695371 8.562201 5.242910 5.204745 37 H 9.145789 8.313520 9.276271 5.649033 6.816195 38 H 11.047808 9.062166 10.901324 7.037901 8.943670 39 H 9.458339 7.363674 9.485192 5.033743 8.086503 40 H 7.138370 6.440995 7.567633 2.774480 5.629786 41 H 3.369232 5.303930 4.179186 3.168277 4.521699 42 H 3.390745 8.052874 4.836594 6.932971 6.062349 43 H 2.135914 8.060523 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551769 3.016624 46 H 4.248954 7.402226 6.237031 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739319 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106204 7.359023 5.454680 42 H 11.094025 12.251211 13.933174 11.597916 9.507665 43 H 9.722771 11.168835 13.144501 11.562311 9.247862 44 H 6.042572 7.113365 9.072077 8.320279 6.123820 45 H 4.824905 5.522105 7.348623 6.693074 4.614346 46 H 5.813770 6.882159 8.457145 6.374372 4.037619 47 H 5.374001 6.966378 8.862344 7.533020 5.145534 48 H 6.704004 8.113989 9.926097 8.087155 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715884371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000018 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1363 729. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000033 -0.000000806 -0.000000634 2 9 0.000000024 0.000000015 -0.000000032 3 9 0.000000738 0.000001234 0.000000512 4 8 0.000000136 0.000000338 0.000000121 5 7 -0.000000409 0.000000040 0.000000733 6 7 -0.000000586 0.000000243 0.000000515 7 7 -0.000000431 0.000000443 0.000001108 8 7 0.000000115 -0.000000326 -0.000000318 9 7 -0.000000356 -0.000000395 -0.000000103 10 6 -0.000000636 0.000000616 0.000000980 11 6 -0.000000466 0.000000458 0.000000716 12 6 -0.000000275 0.000000147 0.000000263 13 6 0.000000143 -0.000000091 0.000000018 14 6 0.000000236 -0.000000104 -0.000000310 15 6 0.000000563 0.000000033 -0.000000516 16 6 -0.000000044 -0.000000363 -0.000000369 17 6 -0.000000268 -0.000000873 -0.000000582 18 6 -0.000000147 -0.000000521 -0.000000507 19 6 -0.000000328 -0.000000385 -0.000000183 20 6 -0.000000165 -0.000000544 -0.000000384 21 6 -0.000000381 -0.000000842 -0.000000292 22 6 -0.000000469 -0.000000758 -0.000000362 23 6 -0.000000214 -0.000000498 -0.000000241 24 6 0.000000010 -0.000000229 -0.000000050 25 6 0.000000005 -0.000000202 -0.000000270 26 6 0.000000234 0.000000405 0.000000126 27 6 0.000000452 0.000000697 0.000000262 28 6 0.000000672 0.000000900 0.000000284 29 6 0.000000548 0.000000842 0.000000337 30 6 0.000000371 0.000000530 0.000000166 31 6 0.000000256 0.000000262 0.000000062 32 1 -0.000000732 0.000000531 0.000001132 33 1 -0.000000435 0.000000415 0.000000677 34 1 0.000000108 0.000000141 -0.000000006 35 1 0.000000167 -0.000000244 -0.000000358 36 1 -0.000000365 -0.000001070 -0.000000763 37 1 -0.000000545 -0.000001045 -0.000000499 38 1 -0.000000622 -0.000000964 -0.000000394 39 1 0.000000100 0.000000035 -0.000000091 40 1 0.000000196 -0.000000048 -0.000000203 41 1 0.000000481 0.000000756 0.000000310 42 1 0.000000680 0.000001025 0.000000369 43 1 0.000000344 0.000000449 0.000000116 44 1 -0.000000368 -0.000000128 0.000000202 45 1 -0.000000383 -0.000000239 0.000000121 46 1 0.000000686 0.000000132 -0.000000441 47 1 0.000000683 -0.000000178 -0.000000756 48 1 0.000000712 0.000000169 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001234 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000032 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 3.96D-11 DEPred=-1.89D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.97587311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 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R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 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0.00838 D84 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11530 0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.715179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017276 10.804807 2.789889 3 9 0 2.371010 9.380271 -0.060161 4 8 0 1.086111 8.435269 4.457241 5 7 0 1.114042 11.201011 5.099612 6 7 0 2.097950 10.929543 5.983440 7 7 0 2.721437 12.601897 4.591106 8 7 0 -0.484289 7.381160 6.490651 9 7 0 3.759694 4.203458 11.983766 10 6 0 3.035326 11.794270 5.636917 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280769 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978834 4.687718 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106636 6.377032 10.065283 22 6 0 0.822413 5.801232 10.916235 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265172 5.349607 9.018681 25 6 0 1.326808 5.924777 8.175838 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959863 28 6 0 1.284509 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847462 6.164134 33 1 0 0.877829 12.587125 3.489886 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212017 8.965310 4.135451 36 1 0 -2.731225 7.072861 8.956077 37 1 0 -1.014807 6.796861 10.485658 38 1 0 0.635273 5.758245 11.983825 39 1 0 3.189855 4.949287 8.616832 40 1 0 1.514947 5.971740 7.109120 41 1 0 1.957079 8.698089 2.405424 42 1 0 0.430827 10.827305 -0.992944 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937899 11.093218 4.816801 45 1 0 -0.267781 10.114799 6.135102 46 1 0 -0.468141 6.498720 3.631730 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614118 2.839498 0.000000 6 N 5.901498 5.210510 6.244991 3.094269 1.350156 7 N 7.622772 5.378598 5.668858 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707422 13.182716 9.039074 10.166455 10 C 7.187355 5.883315 6.222974 4.058813 2.081342 11 C 6.600509 4.068696 5.244373 3.787528 1.347138 12 C 4.086390 3.019577 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589315 12.279610 8.003520 9.164536 20 C 3.984008 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728522 10.848169 6.091725 7.029845 22 C 6.076025 9.956761 11.648559 6.980422 7.942026 23 C 6.766863 10.229108 11.236554 6.788435 7.994261 24 C 6.296975 9.321825 9.933922 5.631894 7.136045 25 C 4.981518 8.000378 8.992356 4.493159 6.111227 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599677 1.355821 4.067471 3.684480 3.704405 32 H 7.964631 6.958421 6.885657 4.787621 3.123314 33 H 6.800495 3.471064 5.011620 4.268145 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833742 37 H 4.426247 8.734612 11.373305 6.590907 7.275853 38 H 6.774121 10.818146 12.696041 8.001199 8.788932 39 H 7.122381 9.764968 9.777235 5.820654 7.467523 40 H 4.923665 7.381795 7.984329 3.644906 5.616416 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469806 44 H 4.161943 2.314435 6.137412 3.360147 2.074142 45 H 3.484483 3.837616 6.773776 2.732958 2.039983 46 H 4.214183 4.653053 5.476694 2.616752 5.173928 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165453 11.236689 7.634363 0.000000 10 C 1.321554 1.358126 5.708948 9.921070 0.000000 11 C 2.204493 1.320416 5.658969 11.327880 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468597 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173099 10.363784 6.782665 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991110 8.019429 2.306489 7.761469 7.307839 18 C 5.207078 7.343684 1.378452 6.864030 6.510035 19 C 8.227791 10.359724 6.488553 1.162767 9.069246 20 C 5.596139 7.837622 2.462670 5.394484 6.811146 21 C 6.499769 8.758627 3.732143 4.832547 7.669995 22 C 7.229041 9.479588 4.877442 3.510003 8.287623 23 C 7.167879 9.369247 5.090806 2.592461 8.130407 24 C 6.354237 8.509248 4.251785 3.512689 7.318685 25 C 5.518057 7.705792 2.870711 4.835513 6.619374 26 C 4.054985 4.392935 4.434674 11.366151 4.686271 27 C 4.436880 4.494138 5.194003 11.538952 4.815104 28 C 5.530643 5.086085 6.543593 12.854688 5.677276 29 C 6.223360 5.561148 7.216237 13.942407 6.358497 30 C 5.958089 5.475222 6.695392 13.809965 6.260966 31 C 4.942630 4.912749 5.369342 12.587754 5.475559 32 H 2.100226 2.150186 6.322118 9.609719 1.081661 33 H 3.233278 2.147509 6.161333 12.277500 3.145338 34 H 3.209971 4.980008 1.939926 8.177890 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908127 3.349940 7.715724 8.158532 37 H 6.858446 9.077649 4.072216 5.636126 8.055307 38 H 8.055208 10.287855 5.836286 3.489895 9.081691 39 H 6.624988 8.659580 4.892237 3.495314 7.467099 40 H 5.117309 7.194094 2.523076 5.650477 6.195223 41 H 4.219173 4.538851 4.937980 10.732928 4.603423 42 H 7.173541 6.291080 8.289605 14.944956 7.188428 43 H 6.753641 6.154179 7.454869 14.720713 7.032652 44 H 3.256411 3.964567 4.097183 10.995524 4.117109 45 H 2.506689 4.183898 2.765153 9.239663 3.738894 46 H 5.634497 6.952883 2.992054 9.638429 6.658672 47 H 6.632910 7.925447 3.468262 10.536383 7.740584 48 H 6.093633 6.953548 4.180966 11.328252 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788190 4.820246 3.915466 4.674636 18 C 6.664434 4.388021 4.275554 3.671817 4.348053 19 C 10.364844 8.981352 8.941568 8.924031 9.262674 20 C 7.375869 5.370804 5.290337 4.935095 5.478711 21 C 8.362471 6.411690 6.534263 6.147634 6.770245 22 C 9.241438 7.494048 7.602560 7.346153 7.885110 23 C 9.245743 7.690041 7.640430 7.546369 7.933469 24 C 8.361122 6.846782 6.609622 6.600960 6.870148 25 C 7.384981 5.646640 5.353181 5.238645 5.560283 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348758 2.649792 1.923948 2.490864 3.089813 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127588 5.746484 5.879531 4.951717 5.673784 37 H 8.603173 6.560211 6.823125 6.313144 7.049165 38 H 10.077582 8.354357 8.563927 8.277703 8.864931 39 H 8.611822 7.306296 6.952693 7.077456 7.211572 40 H 6.836943 5.159953 4.636926 4.613519 4.786611 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053271 5.079350 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505546 7.773930 32 H 6.741474 7.896110 7.011014 8.851147 7.099593 33 H 5.736690 7.635854 7.223044 11.285540 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392248 5.150905 5.019927 9.901023 6.141741 45 H 2.548463 3.918954 3.537078 8.146964 4.487901 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691465 4.483705 4.393809 9.427066 5.577743 48 H 3.436175 5.707917 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727492 27 C 8.712159 9.622842 9.383102 8.163004 7.075872 28 C 10.095535 11.006749 10.743110 9.501251 8.437989 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445418 11.470922 10.378061 9.144920 31 C 8.979956 10.114076 10.200401 9.159573 7.895179 32 H 7.863287 8.312580 8.054138 7.301052 6.793789 33 H 9.097817 10.059924 10.117561 9.212706 8.157611 34 H 5.122243 6.015263 5.862927 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419057 6.433209 42 H 11.932233 12.932258 12.766457 11.558661 10.435715 43 H 11.063363 12.226206 12.334883 11.287917 10.022106 44 H 7.104926 8.264799 8.581041 7.804135 6.566949 45 H 5.426158 6.531050 6.836347 6.118655 4.925811 46 H 6.444850 7.430749 7.308466 6.149040 4.919367 47 H 6.777238 7.931295 8.083851 7.115995 5.805099 48 H 7.833633 8.935939 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657090 6.495057 7.264925 7.268810 33 H 3.143996 3.636064 4.050602 4.069361 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343108 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645788 12.031857 12.861335 12.395029 39 H 8.165855 8.204615 9.489120 10.621761 10.600059 40 H 5.909444 6.141765 7.481196 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969700 4.928084 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853701 8.695373 8.562221 5.242912 5.204745 37 H 9.145811 8.313560 9.276317 5.649052 6.816202 38 H 11.047821 9.062186 10.901350 7.037913 8.943674 39 H 9.458317 7.363572 9.485125 5.033720 8.086497 40 H 7.138347 6.440902 7.567568 2.774444 5.629780 41 H 3.369232 5.303942 4.179167 3.168277 4.521699 42 H 3.390745 8.052892 4.836584 6.932971 6.062351 43 H 2.135914 8.060537 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402227 6.237021 2.666755 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516596 48 H 3.068134 7.892715 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816856 10.106217 7.358997 5.454650 42 H 11.094028 12.251231 13.933188 11.597894 9.507643 43 H 9.722777 11.168856 13.144515 11.562291 9.247842 44 H 6.042590 7.113406 9.072103 8.320245 6.123782 45 H 4.824919 5.522146 7.348648 6.693037 4.614300 46 H 5.813765 6.882155 8.457146 6.374395 4.037646 47 H 5.373989 6.966363 8.862336 7.533049 5.145567 48 H 6.703997 8.113987 9.926098 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717617271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3049 2479. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000186 -0.000000749 -0.000000669 2 9 0.000000066 -0.000000024 -0.000000058 3 9 0.000000820 0.000001212 0.000000452 4 8 0.000000213 0.000000261 0.000000116 5 7 -0.000000347 0.000000354 0.000000428 6 7 -0.000000499 0.000000202 0.000000768 7 7 -0.000000706 0.000000686 0.000000942 8 7 -0.000000050 -0.000000305 -0.000000267 9 7 -0.000000304 -0.000000416 -0.000000068 10 6 -0.000000616 0.000000299 0.000001006 11 6 -0.000000521 0.000000320 0.000000774 12 6 -0.000000292 -0.000000127 0.000000204 13 6 0.000000070 0.000000282 0.000000050 14 6 0.000000208 -0.000000153 -0.000000321 15 6 0.000000614 -0.000000012 -0.000000503 16 6 0.000000133 -0.000000390 -0.000000413 17 6 -0.000000133 -0.000000843 -0.000000657 18 6 -0.000000078 -0.000000614 -0.000000397 19 6 -0.000000292 -0.000000451 -0.000000133 20 6 -0.000000179 -0.000000529 -0.000000370 21 6 -0.000000399 -0.000000759 -0.000000508 22 6 -0.000000415 -0.000000758 -0.000000319 23 6 -0.000000296 -0.000000438 -0.000000223 24 6 -0.000000083 -0.000000187 -0.000000258 25 6 -0.000000011 -0.000000273 -0.000000195 26 6 0.000000288 0.000000356 0.000000133 27 6 0.000000454 0.000000695 0.000000271 28 6 0.000000548 0.000000930 0.000000402 29 6 0.000000578 0.000000836 0.000000279 30 6 0.000000374 0.000000520 0.000000174 31 6 0.000000208 0.000000323 0.000000110 32 1 -0.000000672 0.000000554 0.000001150 33 1 -0.000000342 0.000000390 0.000000778 34 1 0.000000119 0.000000122 0.000000030 35 1 0.000000129 -0.000000253 -0.000000367 36 1 -0.000000322 -0.000001107 -0.000000722 37 1 -0.000000545 -0.000001004 -0.000000491 38 1 -0.000000603 -0.000000954 -0.000000367 39 1 0.000000098 0.000000006 -0.000000055 40 1 0.000000162 -0.000000051 -0.000000174 41 1 0.000000486 0.000000773 0.000000293 42 1 0.000000683 0.000001017 0.000000376 43 1 0.000000334 0.000000443 0.000000138 44 1 -0.000000332 -0.000000136 0.000000177 45 1 -0.000000406 -0.000000190 0.000000144 46 1 0.000000659 0.000000149 -0.000000458 47 1 0.000000665 -0.000000177 -0.000000750 48 1 0.000000720 0.000000173 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000031 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= -2.50D-11 DEPred=-8.72D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.76444465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 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-0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.910066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380282 -0.060155 4 8 0 1.086115 8.435273 4.457244 5 7 0 1.114032 11.201019 5.099611 6 7 0 2.097947 10.929553 5.983432 7 7 0 2.721413 12.601921 4.591105 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794289 5.636909 11 6 0 1.504533 12.195403 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687699 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377063 10.065286 22 6 0 0.822427 5.801258 10.916238 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349561 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847485 6.164122 33 1 0 0.877800 12.587141 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956083 37 1 0 -1.014774 6.796924 10.485665 38 1 0 0.635300 5.758297 11.983832 39 1 0 3.189819 4.949210 8.616823 40 1 0 1.514917 5.971675 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601442 11.471645 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114798 6.135104 46 1 0 -0.468126 6.498716 3.631735 47 1 0 -2.243970 6.499161 3.635057 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911128 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244979 3.094266 1.350156 7 N 7.622758 5.378590 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166476 10 C 7.187346 5.883309 6.222962 4.058815 2.081342 11 C 6.600493 4.068689 5.244379 3.787537 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003524 9.164555 20 C 3.984007 7.639901 9.493464 4.770419 6.039050 21 C 4.701756 8.728511 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648553 6.980414 7.942016 23 C 6.766862 10.229110 11.236557 6.788438 7.994276 24 C 6.296973 9.321836 9.933936 5.631910 7.136085 25 C 4.981516 8.000390 8.992370 4.493176 6.111266 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958414 6.885640 4.787621 3.123314 33 H 6.800474 3.471056 5.011637 4.268157 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833731 37 H 4.426248 8.734591 11.373287 6.590887 7.275813 38 H 6.774122 10.818132 12.696029 8.001186 8.788909 39 H 7.122378 9.764987 9.777259 5.820679 7.467583 40 H 4.923662 7.381815 7.984354 3.644940 5.616480 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869623 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161923 2.314435 6.137414 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476698 2.616751 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414139 0.000000 9 N 9.165480 11.236725 7.634363 0.000000 10 C 1.321554 1.358127 5.708960 9.921107 0.000000 11 C 2.204493 1.320416 5.658977 11.327907 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934631 3.173094 10.363774 6.782665 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864029 6.510041 19 C 8.227816 10.359757 6.488553 1.162767 9.069280 20 C 5.596152 7.837635 2.462670 5.394483 6.811161 21 C 6.499754 8.758612 3.732140 4.832547 7.669981 22 C 7.229035 9.479582 4.877439 3.510003 8.287619 23 C 7.167902 9.369274 5.090806 2.592461 8.130436 24 C 6.354287 8.509305 4.251787 3.512689 7.318745 25 C 5.518106 7.705845 2.870714 4.835513 6.619429 26 C 4.054978 4.392933 4.434675 11.366156 4.686264 27 C 4.436870 4.494138 5.194004 11.538956 4.815096 28 C 5.530631 5.086083 6.543594 12.854692 5.677265 29 C 6.223349 5.561142 7.216237 13.942412 6.358485 30 C 5.958081 5.475214 6.695392 13.809969 6.260956 31 C 4.942623 4.912742 5.369343 12.587759 5.475551 32 H 2.100226 2.150186 6.322132 9.609763 1.081661 33 H 3.233278 2.147509 6.161339 12.277524 3.145338 34 H 3.209975 4.980019 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908116 3.349940 7.715721 8.158525 37 H 6.858407 9.077605 4.072210 5.636127 8.055266 38 H 8.055186 10.287831 5.836283 3.489896 9.081669 39 H 6.625061 8.659664 4.892241 3.495313 7.467186 40 H 5.117385 7.194175 2.523081 5.650477 6.195307 41 H 4.219163 4.538855 4.937982 10.732933 4.603416 42 H 7.173530 6.291073 8.289605 14.944961 7.188415 43 H 6.753633 6.154169 7.454869 14.720717 7.032641 44 H 3.256413 3.964565 4.097182 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952888 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364868 8.981360 8.941572 8.924030 9.262666 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411671 6.534252 6.147630 6.770245 22 C 9.241429 7.494036 7.602552 7.346150 7.885108 23 C 9.245762 7.690047 7.640433 7.546368 7.933461 24 C 8.361168 6.846806 6.609636 6.600961 6.870135 25 C 7.385024 5.646665 5.353196 5.238648 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878675 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879527 4.951718 5.673791 37 H 8.603129 6.560175 6.823104 6.313137 7.049169 38 H 10.077557 8.354335 8.563914 8.277698 8.864932 39 H 8.611891 7.306334 6.952716 7.077460 7.211555 40 H 6.837012 5.159997 4.636954 4.613524 4.786592 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741478 7.896110 7.011023 8.851188 7.099612 33 H 5.736688 7.635839 7.223042 11.285561 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669672 13.640841 9.878353 44 H 3.392241 5.150889 5.019920 9.901029 6.141739 45 H 2.548462 3.918942 3.537074 8.146971 4.487901 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863276 8.312579 8.054173 7.301120 6.793851 33 H 9.097797 10.059913 10.117578 9.212748 8.157650 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226198 12.334886 11.287928 10.022117 44 H 7.104905 8.264785 8.581045 7.804155 6.566969 45 H 5.426138 6.531036 6.836353 6.118678 4.925836 46 H 6.444848 7.430745 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083842 7.115975 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657079 6.495043 7.264910 7.268797 33 H 3.144004 3.636079 4.050616 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204638 9.489143 10.621783 10.600080 40 H 5.909470 6.141792 7.481220 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969706 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695370 8.562202 5.242910 5.204745 37 H 9.145790 8.313521 9.276273 5.649034 6.816195 38 H 11.047808 9.062166 10.901325 7.037901 8.943670 39 H 9.458338 7.363670 9.485189 5.033743 8.086503 40 H 7.138369 6.440992 7.567631 2.774479 5.629786 41 H 3.369232 5.303931 4.179185 3.168277 4.521699 42 H 3.390745 8.052876 4.836593 6.932970 6.062349 43 H 2.135914 8.060525 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454679 42 H 11.094026 12.251212 13.933175 11.597915 9.507665 43 H 9.722772 11.168836 13.144501 11.562310 9.247862 44 H 6.042572 7.113367 9.072078 8.320278 6.123819 45 H 4.824906 5.522107 7.348624 6.693073 4.614344 46 H 5.813770 6.882158 8.457145 6.374373 4.037620 47 H 5.374000 6.966377 8.862343 7.533021 5.145535 48 H 6.704003 8.113988 9.926097 8.087156 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819583 48 H 3.556894 5.136203 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716041794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2674 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 1478. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000086 -0.000000798 -0.000000639 2 9 0.000000031 0.000000013 -0.000000032 3 9 0.000000749 0.000001228 0.000000501 4 8 0.000000145 0.000000320 0.000000120 5 7 -0.000000409 0.000000057 0.000000688 6 7 -0.000000572 0.000000297 0.000000541 7 7 -0.000000459 0.000000525 0.000001032 8 7 0.000000041 -0.000000315 -0.000000283 9 7 -0.000000386 -0.000000375 -0.000000133 10 6 -0.000000647 0.000000495 0.000001027 11 6 -0.000000457 0.000000425 0.000000770 12 6 -0.000000281 0.000000077 0.000000249 13 6 0.000000143 -0.000000003 0.000000037 14 6 0.000000229 -0.000000119 -0.000000320 15 6 0.000000590 0.000000024 -0.000000510 16 6 0.000000040 -0.000000378 -0.000000372 17 6 -0.000000217 -0.000000885 -0.000000572 18 6 -0.000000120 -0.000000529 -0.000000526 19 6 -0.000000065 -0.000000558 0.000000059 20 6 -0.000000195 -0.000000536 -0.000000379 21 6 -0.000000397 -0.000000818 -0.000000383 22 6 -0.000000632 -0.000000685 -0.000000300 23 6 -0.000000303 -0.000000439 -0.000000295 24 6 0.000000021 -0.000000205 -0.000000276 25 6 -0.000000053 -0.000000182 -0.000000269 26 6 0.000000242 0.000000387 0.000000132 27 6 0.000000456 0.000000693 0.000000259 28 6 0.000000652 0.000000905 0.000000297 29 6 0.000000554 0.000000839 0.000000325 30 6 0.000000370 0.000000530 0.000000167 31 6 0.000000242 0.000000279 0.000000062 32 1 -0.000000725 0.000000546 0.000001122 33 1 -0.000000421 0.000000415 0.000000683 34 1 0.000000111 0.000000138 0.000000005 35 1 0.000000154 -0.000000239 -0.000000362 36 1 -0.000000362 -0.000001076 -0.000000764 37 1 -0.000000540 -0.000001057 -0.000000494 38 1 -0.000000609 -0.000000988 -0.000000353 39 1 0.000000151 0.000000025 -0.000000074 40 1 0.000000206 -0.000000039 -0.000000191 41 1 0.000000484 0.000000757 0.000000309 42 1 0.000000682 0.000001023 0.000000371 43 1 0.000000343 0.000000450 0.000000121 44 1 -0.000000363 -0.000000124 0.000000194 45 1 -0.000000390 -0.000000230 0.000000120 46 1 0.000000676 0.000000139 -0.000000445 47 1 0.000000669 -0.000000183 -0.000000752 48 1 0.000000711 0.000000173 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000042 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -8.19D-12 DEPred=-7.91D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.51182287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-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 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 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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 0.000032 0.000004 NO Predicted change in Energy=-1.623997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976553 6.690075 2 9 0 -2.017275 10.804811 2.789890 3 9 0 2.371006 9.380265 -0.060163 4 8 0 1.086109 8.435268 4.457240 5 7 0 1.114046 11.201009 5.099611 6 7 0 2.097952 10.929540 5.983441 7 7 0 2.721446 12.601889 4.591103 8 7 0 -0.484289 7.381164 6.490652 9 7 0 3.759697 4.203464 11.983767 10 6 0 3.035331 11.794264 5.636917 11 6 0 1.504562 12.195382 4.278941 12 6 0 -0.112841 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348776 8.336836 4.372335 15 6 0 -1.355696 7.109377 3.451680 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181136 7.280765 8.049666 18 6 0 -0.860609 7.035203 7.770818 19 6 0 2.978836 4.687723 11.271183 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106644 6.377017 10.065281 22 6 0 0.822406 5.801218 10.916233 23 6 0 2.016675 5.281581 10.396192 24 6 0 2.265181 5.349627 9.018683 25 6 0 1.326816 5.924794 8.175841 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176782 9.302215 1.959861 28 6 0 1.284506 9.731894 0.645651 29 6 0 0.311468 10.509837 0.036797 30 6 0 -0.808049 10.865459 0.782489 31 6 0 -0.913194 10.435054 2.095242 32 1 0 3.978307 11.847455 6.164135 33 1 0 0.877839 12.587120 3.489882 34 1 0 0.930477 8.013149 5.323459 35 1 0 -2.212018 8.965314 4.135454 36 1 0 -2.731228 7.072855 8.956075 37 1 0 -1.014822 6.796832 10.485656 38 1 0 0.635259 5.758219 11.983822 39 1 0 3.189870 4.949320 8.616837 40 1 0 1.514961 5.971770 7.109124 41 1 0 1.957075 8.698084 2.405422 42 1 0 0.430824 10.827303 -0.992945 43 1 0 -1.601442 11.471654 0.359182 44 1 0 -0.937895 11.093220 4.816801 45 1 0 -0.267779 10.114801 6.135102 46 1 0 -0.468147 6.498722 3.631729 47 1 0 -2.243992 6.499175 3.635061 48 1 0 -1.360449 7.415303 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435531 3.911132 5.614119 2.839497 0.000000 6 N 5.901502 5.210510 6.244995 3.094270 1.350156 7 N 7.622779 5.378600 5.668858 4.478055 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368168 9 N 9.351333 12.707422 13.182716 9.039073 10.166450 10 C 7.187360 5.883316 6.222977 4.058812 2.081342 11 C 6.600516 4.068697 5.244372 3.787526 1.347138 12 C 4.086396 3.019576 5.827839 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717667 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333324 9.534108 4.991321 5.910107 18 C 2.544038 6.352752 8.790160 4.090194 5.328091 19 C 8.191614 11.589315 12.279609 8.003519 9.164531 20 C 3.984008 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728527 10.848174 6.091730 7.029855 22 C 6.076025 9.956765 11.648563 6.980426 7.942033 23 C 6.766864 10.229108 11.236553 6.788435 7.994257 24 C 6.296976 9.321820 9.933917 5.631888 7.136030 25 C 4.981518 8.000373 8.992351 4.493151 6.111212 26 C 5.262798 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835978 3.617952 2.350964 4.944109 5.172420 30 C 6.920047 2.344263 3.608636 4.795567 4.737572 31 C 5.599679 1.355821 4.067471 3.684480 3.704406 32 H 7.964635 6.958422 6.885662 4.787621 3.123314 33 H 6.800502 3.471065 5.011615 4.268141 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242863 10.613646 6.055390 6.833748 37 H 4.426247 8.734622 11.373313 6.590916 7.275874 38 H 6.774120 10.818152 12.696048 8.001206 8.788946 39 H 7.122382 9.764960 9.777225 5.820643 7.467499 40 H 4.923667 7.381786 7.984318 3.644891 5.616389 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358563 2.554592 4.508891 5.765124 5.469807 44 H 4.161950 2.314434 6.137412 3.360147 2.074142 45 H 3.484489 3.837616 6.773776 2.732959 2.039983 46 H 4.214180 4.653053 5.476691 2.616753 5.173927 47 H 3.468721 4.393657 6.576744 3.938782 5.960585 48 H 4.611238 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414125 0.000000 9 N 9.165446 11.236680 7.634363 0.000000 10 C 1.321554 1.358127 5.708945 9.921062 0.000000 11 C 2.204493 1.320416 5.658966 11.327874 2.085245 12 C 2.429163 3.602034 3.377885 10.060015 3.468596 13 C 3.304731 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724804 15 C 5.738567 6.934628 3.173102 10.363788 6.782666 16 C 4.688478 6.419888 1.304078 8.895241 5.961913 17 C 5.991114 8.019434 2.306489 7.761470 7.307843 18 C 5.207078 7.343684 1.378452 6.864031 6.510034 19 C 8.227785 10.359717 6.488554 1.162767 9.069238 20 C 5.596137 7.837620 2.462670 5.394484 6.811143 21 C 6.499779 8.758638 3.732144 4.832547 7.670006 22 C 7.229049 9.479596 4.877442 3.510004 8.287631 23 C 7.167874 9.369241 5.090806 2.592462 8.130400 24 C 6.354219 8.509228 4.251784 3.512690 7.318663 25 C 5.518038 7.705772 2.870710 4.835513 6.619353 26 C 4.054987 4.392935 4.434673 11.366151 4.686272 27 C 4.436883 4.494138 5.194003 11.538952 4.815107 28 C 5.530646 5.086085 6.543593 12.854687 5.677279 29 C 6.223363 5.561149 7.216237 13.942407 6.358500 30 C 5.958091 5.475223 6.695391 13.809965 6.260968 31 C 4.942632 4.912750 5.369342 12.587754 5.475561 32 H 2.100226 2.150186 6.322114 9.609708 1.081661 33 H 3.233278 2.147509 6.161330 12.277495 3.145338 34 H 3.209970 4.980005 1.939925 8.177890 4.338836 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857956 8.908134 3.349940 7.715726 8.158537 37 H 6.858468 9.077672 4.072218 5.636127 8.055330 38 H 8.055223 10.287871 5.836288 3.489896 9.081707 39 H 6.624959 8.659548 4.892236 3.495315 7.467065 40 H 5.117277 7.194061 2.523073 5.650477 6.195188 41 H 4.219177 4.538850 4.937980 10.732928 4.603425 42 H 7.173544 6.291081 8.289605 14.944956 7.188431 43 H 6.753643 6.154181 7.454869 14.720713 7.032654 44 H 3.256411 3.964568 4.097182 10.995523 4.117108 45 H 2.506688 4.183898 2.765152 9.239662 3.738893 46 H 5.634498 6.952881 2.992058 9.638434 6.658672 47 H 6.632910 7.925447 3.468264 10.536387 7.740584 48 H 6.093635 6.953548 4.180968 11.328256 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208065 4.788195 4.820248 3.915466 4.674634 18 C 6.664435 4.388023 4.275555 3.671817 4.348053 19 C 10.364838 8.981350 8.941568 8.924032 9.262678 20 C 7.375868 5.370805 5.290337 4.935095 5.478713 21 C 8.362481 6.411699 6.534269 6.147635 6.770244 22 C 9.241446 7.494055 7.602564 7.346155 7.885110 23 C 9.245738 7.690040 7.640429 7.546370 7.933472 24 C 8.361105 6.846772 6.609617 6.600959 6.870153 25 C 7.384964 5.646629 5.353174 5.238644 5.560288 26 C 3.315799 2.517402 1.524938 2.537701 2.999464 27 C 3.722363 3.583841 2.533580 3.623593 3.667084 28 C 4.395224 4.725833 3.809248 4.771638 4.660693 29 C 4.718084 5.085876 4.353233 5.125937 5.099410 30 C 4.397959 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581318 4.878673 5.915725 34 H 4.348754 2.649791 1.923947 2.490864 3.089814 35 H 4.926144 2.741777 2.169480 1.093748 2.155305 36 H 8.127595 5.746489 5.879533 4.951717 5.673781 37 H 8.603194 6.560228 6.823135 6.313147 7.049163 38 H 10.077597 8.354368 8.563934 8.277705 8.864930 39 H 8.611795 7.306280 6.952684 7.077455 7.211578 40 H 6.836914 5.159933 4.636913 4.613517 4.786619 41 H 3.993236 3.821021 2.723372 3.863663 3.820091 42 H 5.551337 6.133884 5.437069 6.177025 6.063771 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231723 0.000000 21 C 4.723026 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453808 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309393 6.772738 27 C 4.874934 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534527 7.914649 11.883448 8.762107 29 C 6.579098 8.991443 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773930 32 H 6.741473 7.896114 7.011013 8.851137 7.099590 33 H 5.736691 7.635860 7.223046 11.285535 8.081088 34 H 2.449661 4.201277 3.186524 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584179 2.162436 38 H 6.867832 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058285 9.635941 13.949754 10.628322 43 H 6.517762 8.777423 8.669676 13.640837 9.878354 44 H 3.392250 5.150911 5.019930 9.901021 6.141742 45 H 2.548464 3.918960 3.537080 8.146963 4.487901 46 H 2.767502 4.802509 4.192123 8.574536 5.087123 47 H 2.691465 4.483700 4.393809 9.427069 5.577744 48 H 3.436175 5.707914 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043744 9.087574 9.047079 7.939978 6.727486 27 C 8.712164 9.622846 9.383102 8.162998 7.075866 28 C 10.095540 11.006753 10.743110 9.501245 8.437983 29 C 10.854746 11.865676 11.728574 10.541302 9.396679 30 C 10.334811 11.445422 11.470922 10.378056 9.144915 31 C 8.979961 10.114080 10.200401 9.159568 7.895174 32 H 7.863298 8.312588 8.054130 7.301028 6.793767 33 H 9.097827 10.059932 10.117557 9.212691 8.157596 34 H 5.122248 6.015267 5.862927 4.746627 3.557301 35 H 6.804023 8.074540 8.405271 7.547479 6.171939 36 H 2.933082 4.252951 5.274958 5.285597 4.288885 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265575 9.061634 8.690710 7.419051 6.433202 42 H 11.932238 12.932262 12.766456 11.558656 10.435710 43 H 11.063368 12.226210 12.334883 11.287912 10.022101 44 H 7.104935 8.264806 8.581040 7.804126 6.566940 45 H 5.426168 6.531057 6.836346 6.118645 4.925800 46 H 6.444850 7.430750 7.308470 6.149047 4.919374 47 H 6.777234 7.931293 8.083854 7.116002 5.805107 48 H 7.833633 8.935940 8.936121 7.822018 6.540077 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657094 6.495062 7.264929 7.268813 33 H 3.143993 3.636059 4.050597 4.069357 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302310 8.318028 9.605195 10.031170 9.213576 37 H 8.343118 9.152554 10.522699 11.167994 10.523684 38 H 10.065131 10.645795 12.031864 12.861342 12.395036 39 H 8.165846 8.204605 9.489111 10.621752 10.600050 40 H 5.909433 6.141754 7.481185 8.488831 8.328919 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323527 3.655203 4.737284 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192812 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969698 4.928081 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853703 8.695377 8.562228 5.242913 5.204745 37 H 9.145820 8.313583 9.276338 5.649061 6.816205 38 H 11.047828 9.062203 10.901365 7.037919 8.943676 39 H 9.458309 7.363534 9.485101 5.033710 8.086495 40 H 7.138337 6.440865 7.567542 2.774428 5.629778 41 H 3.369232 5.303945 4.179162 3.168277 4.521699 42 H 3.390745 8.052897 4.836581 6.932971 6.062351 43 H 2.135914 8.060540 4.146369 6.558652 4.573268 44 H 2.800120 5.152982 2.699878 3.637905 2.572082 45 H 4.103607 4.586085 3.797630 2.551768 3.016617 46 H 4.248949 7.402228 6.237017 2.666757 3.062500 47 H 4.430937 8.585878 6.843243 3.901289 2.516597 48 H 3.068133 7.892716 5.739309 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315568 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299515 4.958348 4.303132 0.000000 40 H 4.759594 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816865 10.106223 7.358986 5.454637 42 H 11.094029 12.251240 13.933195 11.597885 9.507633 43 H 9.722779 11.168866 13.144521 11.562282 9.247833 44 H 6.042597 7.113423 9.072114 8.320230 6.123766 45 H 4.824926 5.522165 7.348661 6.693021 4.614280 46 H 5.813762 6.882153 8.457146 6.374404 4.037657 47 H 5.373984 6.966355 8.862331 7.533060 5.145580 48 H 6.703994 8.113985 9.926098 8.087178 5.701102 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496101 6.397842 6.060031 4.768069 4.402619 47 H 4.898589 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136200 4.548393 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717536903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000017 -0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3104 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 2234. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000150 -0.000000764 -0.000000639 2 9 0.000000061 -0.000000027 -0.000000054 3 9 0.000000824 0.000001214 0.000000449 4 8 0.000000244 0.000000243 0.000000104 5 7 -0.000000485 0.000000342 0.000000354 6 7 -0.000000431 0.000000189 0.000000852 7 7 -0.000000738 0.000000605 0.000001066 8 7 0.000000006 -0.000000288 -0.000000369 9 7 -0.000000307 -0.000000407 -0.000000074 10 6 -0.000000558 0.000000401 0.000000868 11 6 -0.000000404 0.000000354 0.000000800 12 6 -0.000000276 -0.000000178 0.000000178 13 6 0.000000045 0.000000328 0.000000046 14 6 0.000000200 -0.000000152 -0.000000313 15 6 0.000000607 -0.000000005 -0.000000497 16 6 0.000000094 -0.000000375 -0.000000461 17 6 -0.000000233 -0.000000816 -0.000000664 18 6 -0.000000136 -0.000000627 -0.000000324 19 6 -0.000000428 -0.000000377 -0.000000256 20 6 -0.000000153 -0.000000547 -0.000000303 21 6 -0.000000399 -0.000000757 -0.000000499 22 6 -0.000000280 -0.000000825 -0.000000363 23 6 -0.000000274 -0.000000452 -0.000000178 24 6 -0.000000091 -0.000000202 -0.000000128 25 6 0.000000036 -0.000000306 -0.000000183 26 6 0.000000286 0.000000362 0.000000118 27 6 0.000000452 0.000000695 0.000000265 28 6 0.000000536 0.000000934 0.000000411 29 6 0.000000578 0.000000839 0.000000279 30 6 0.000000383 0.000000510 0.000000174 31 6 0.000000214 0.000000326 0.000000109 32 1 -0.000000719 0.000000539 0.000001138 33 1 -0.000000368 0.000000392 0.000000759 34 1 0.000000122 0.000000110 0.000000055 35 1 0.000000133 -0.000000262 -0.000000366 36 1 -0.000000291 -0.000001112 -0.000000730 37 1 -0.000000542 -0.000000985 -0.000000495 38 1 -0.000000601 -0.000000942 -0.000000384 39 1 0.000000079 0.000000007 -0.000000052 40 1 0.000000152 -0.000000047 -0.000000209 41 1 0.000000494 0.000000775 0.000000296 42 1 0.000000685 0.000001015 0.000000378 43 1 0.000000331 0.000000443 0.000000142 44 1 -0.000000339 -0.000000124 0.000000163 45 1 -0.000000417 -0.000000190 0.000000190 46 1 0.000000668 0.000000143 -0.000000459 47 1 0.000000670 -0.000000172 -0.000000750 48 1 0.000000724 0.000000173 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 5.59D-11 DEPred=-1.62D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.54333191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 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-0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.687277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201020 5.099611 6 7 0 2.097948 10.929553 5.983431 7 7 0 2.721413 12.601922 4.591105 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794290 5.636908 11 6 0 1.504532 12.195404 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687698 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377064 10.065287 22 6 0 0.822427 5.801258 10.916239 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265151 5.349560 9.018675 25 6 0 1.326791 5.924735 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847486 6.164120 33 1 0 0.877798 12.587142 3.489896 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956083 37 1 0 -1.014774 6.796925 10.485665 38 1 0 0.635300 5.758298 11.983833 39 1 0 3.189819 4.949209 8.616823 40 1 0 1.514916 5.971673 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635057 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911127 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244978 3.094266 1.350157 7 N 7.622758 5.378589 5.668858 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707426 13.182721 9.039078 10.166476 10 C 7.187346 5.883308 6.222961 4.058815 2.081342 11 C 6.600492 4.068688 5.244380 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333314 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328091 19 C 8.191612 11.589318 12.279615 8.003524 9.164555 20 C 3.984007 7.639900 9.493465 4.770420 6.039050 21 C 4.701756 8.728511 10.848161 6.091715 7.029827 22 C 6.076025 9.956753 11.648553 6.980414 7.942016 23 C 6.766862 10.229110 11.236558 6.788439 7.994277 24 C 6.296973 9.321836 9.933937 5.631910 7.136086 25 C 4.981516 8.000390 8.992371 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964625 6.958414 6.885639 4.787621 3.123314 33 H 6.800474 3.471055 5.011639 4.268158 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242853 10.613647 6.055386 6.833731 37 H 4.426248 8.734590 11.373287 6.590886 7.275812 38 H 6.774122 10.818132 12.696029 8.001186 8.788908 39 H 7.122379 9.764987 9.777260 5.820680 7.467584 40 H 4.923662 7.381815 7.984354 3.644941 5.616481 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314435 6.137414 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165480 11.236726 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921108 0.000000 11 C 2.204493 1.320416 5.658978 11.327908 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227817 10.359759 6.488553 1.162767 9.069281 20 C 5.596152 7.837635 2.462670 5.394483 6.811162 21 C 6.499755 8.758612 3.732139 4.832547 7.669982 22 C 7.229035 9.479583 4.877439 3.510004 8.287619 23 C 7.167903 9.369275 5.090806 2.592462 8.130437 24 C 6.354289 8.509307 4.251787 3.512689 7.318746 25 C 5.518107 7.705846 2.870714 4.835513 6.619431 26 C 4.054977 4.392933 4.434675 11.366156 4.686263 27 C 4.436869 4.494138 5.194004 11.538957 4.815095 28 C 5.530631 5.086082 6.543594 12.854693 5.677264 29 C 6.223349 5.561142 7.216237 13.942412 6.358484 30 C 5.958080 5.475213 6.695392 13.809970 6.260955 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609765 1.081661 33 H 3.233278 2.147509 6.161339 12.277525 3.145338 34 H 3.209975 4.980020 1.939928 8.177894 4.338846 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857947 8.908116 3.349940 7.715721 8.158526 37 H 6.858407 9.077605 4.072210 5.636128 8.055266 38 H 8.055186 10.287831 5.836283 3.489896 9.081669 39 H 6.625062 8.659667 4.892241 3.495313 7.467188 40 H 5.117387 7.194177 2.523082 5.650477 6.195309 41 H 4.219162 4.538855 4.937982 10.732934 4.603415 42 H 7.173529 6.291073 8.289605 14.944961 7.188414 43 H 6.753633 6.154168 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738896 46 H 5.634493 6.952888 2.992047 9.638416 6.658672 47 H 6.632909 7.925449 3.468257 10.536371 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364869 8.981360 8.941573 8.924030 9.262665 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411671 6.534252 6.147629 6.770245 22 C 9.241429 7.494036 7.602552 7.346150 7.885108 23 C 9.245763 7.690047 7.640433 7.546368 7.933461 24 C 8.361169 6.846807 6.609637 6.600961 6.870135 25 C 7.385025 5.646665 5.353196 5.238648 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348768 2.649794 1.923948 2.490864 3.089809 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879526 4.951718 5.673791 37 H 8.603128 6.560174 6.823103 6.313137 7.049169 38 H 10.077557 8.354334 8.563914 8.277698 8.864932 39 H 8.611893 7.306335 6.952717 7.077460 7.211554 40 H 6.837014 5.159997 4.636955 4.613524 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896111 7.011024 8.851189 7.099614 33 H 5.736688 7.635839 7.223042 11.285562 8.081094 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392241 5.150888 5.019919 9.901029 6.141738 45 H 2.548462 3.918942 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622835 9.383106 8.163018 7.075887 28 C 10.095526 11.006742 10.743114 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114068 10.200404 9.159585 7.895191 32 H 7.863277 8.312580 8.054175 7.301122 6.793853 33 H 9.097797 10.059913 10.117579 9.212749 8.157651 34 H 5.122233 6.015257 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581044 7.804156 6.566969 45 H 5.426137 6.531036 6.836352 6.118678 4.925836 46 H 6.444848 7.430745 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083842 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144005 3.636080 4.050618 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488865 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695371 8.562202 5.242910 5.204745 37 H 9.145789 8.313521 9.276272 5.649034 6.816195 38 H 11.047808 9.062167 10.901324 7.037901 8.943670 39 H 9.458339 7.363672 9.485191 5.033743 8.086503 40 H 7.138370 6.440994 7.567632 2.774480 5.629786 41 H 3.369232 5.303930 4.179186 3.168277 4.521699 42 H 3.390745 8.052875 4.836594 6.932971 6.062349 43 H 2.135914 8.060523 4.146366 6.558652 4.573264 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237031 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359023 5.454680 42 H 11.094025 12.251211 13.933175 11.597916 9.507665 43 H 9.722771 11.168835 13.144501 11.562311 9.247862 44 H 6.042572 7.113366 9.072078 8.320279 6.123820 45 H 4.824905 5.522106 7.348624 6.693074 4.614345 46 H 5.813770 6.882159 8.457145 6.374373 4.037620 47 H 5.374000 6.966378 8.862344 7.533021 5.145534 48 H 6.704003 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715877471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3164 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000019 -0.000000812 -0.000000628 2 9 0.000000023 0.000000015 -0.000000034 3 9 0.000000740 0.000001233 0.000000511 4 8 0.000000141 0.000000339 0.000000113 5 7 -0.000000438 0.000000030 0.000000699 6 7 -0.000000576 0.000000243 0.000000550 7 7 -0.000000437 0.000000424 0.000001106 8 7 0.000000117 -0.000000323 -0.000000329 9 7 -0.000000349 -0.000000399 -0.000000097 10 6 -0.000000630 0.000000638 0.000000953 11 6 -0.000000431 0.000000484 0.000000746 12 6 -0.000000282 0.000000121 0.000000255 13 6 0.000000137 -0.000000084 0.000000021 14 6 0.000000235 -0.000000105 -0.000000305 15 6 0.000000563 0.000000032 -0.000000516 16 6 -0.000000052 -0.000000355 -0.000000379 17 6 -0.000000268 -0.000000870 -0.000000585 18 6 -0.000000165 -0.000000526 -0.000000479 19 6 -0.000000252 -0.000000435 -0.000000112 20 6 -0.000000173 -0.000000541 -0.000000383 21 6 -0.000000407 -0.000000827 -0.000000308 22 6 -0.000000558 -0.000000716 -0.000000323 23 6 -0.000000207 -0.000000503 -0.000000227 24 6 0.000000032 -0.000000227 -0.000000154 25 6 -0.000000011 -0.000000191 -0.000000293 26 6 0.000000236 0.000000402 0.000000130 27 6 0.000000454 0.000000697 0.000000261 28 6 0.000000668 0.000000903 0.000000285 29 6 0.000000548 0.000000841 0.000000336 30 6 0.000000371 0.000000530 0.000000166 31 6 0.000000254 0.000000269 0.000000061 32 1 -0.000000741 0.000000529 0.000001127 33 1 -0.000000437 0.000000413 0.000000680 34 1 0.000000105 0.000000141 -0.000000000 35 1 0.000000168 -0.000000245 -0.000000357 36 1 -0.000000358 -0.000001069 -0.000000772 37 1 -0.000000536 -0.000001048 -0.000000502 38 1 -0.000000619 -0.000000966 -0.000000381 39 1 0.000000116 0.000000026 -0.000000092 40 1 0.000000196 -0.000000049 -0.000000204 41 1 0.000000485 0.000000754 0.000000312 42 1 0.000000680 0.000001024 0.000000371 43 1 0.000000344 0.000000449 0.000000117 44 1 -0.000000366 -0.000000126 0.000000200 45 1 -0.000000385 -0.000000240 0.000000129 46 1 0.000000687 0.000000131 -0.000000441 47 1 0.000000682 -0.000000179 -0.000000756 48 1 0.000000712 0.000000169 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000485 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 0.000000032 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= -2.55D-11 DEPred=-1.69D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.75992871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 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0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.597292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371011 9.380272 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097950 10.929543 5.983439 7 7 0 2.721436 12.601898 4.591105 8 7 0 -0.484289 7.381160 6.490651 9 7 0 3.759693 4.203456 11.983766 10 6 0 3.035325 11.794272 5.636916 11 6 0 1.504553 12.195388 4.278944 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280770 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978833 4.687716 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106635 6.377033 10.065283 22 6 0 0.822414 5.801233 10.916235 23 6 0 2.016673 5.281576 10.396191 24 6 0 2.265171 5.349604 9.018680 25 6 0 1.326807 5.924774 8.175838 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302218 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808048 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847463 6.164133 33 1 0 0.877827 12.587126 3.489886 34 1 0 0.930479 8.013149 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731225 7.072862 8.956078 37 1 0 -1.014805 6.796864 10.485659 38 1 0 0.635274 5.758247 11.983826 39 1 0 3.189853 4.949283 8.616831 40 1 0 1.514945 5.971737 7.109119 41 1 0 1.957079 8.698089 2.405425 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937900 11.093217 4.816801 45 1 0 -0.267781 10.114799 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243985 6.499170 3.635059 48 1 0 -1.360442 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911131 5.614117 2.839498 0.000000 6 N 5.901498 5.210510 6.244990 3.094269 1.350156 7 N 7.622772 5.378598 5.668858 4.478058 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351333 12.707423 13.182717 9.039074 10.166457 10 C 7.187355 5.883315 6.222973 4.058813 2.081342 11 C 6.600508 4.068696 5.244374 3.787529 1.347138 12 C 4.086389 3.019577 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589316 12.279610 8.003520 9.164537 20 C 3.984008 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728521 10.848169 6.091725 7.029844 22 C 6.076025 9.956761 11.648559 6.980422 7.942026 23 C 6.766863 10.229108 11.236554 6.788435 7.994262 24 C 6.296975 9.321826 9.933923 5.631895 7.136047 25 C 4.981518 8.000379 8.992357 4.493160 6.111229 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964630 6.958420 6.885655 4.787621 3.123314 33 H 6.800493 3.471064 5.011621 4.268145 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833741 37 H 4.426247 8.734611 11.373304 6.590906 7.275851 38 H 6.774121 10.818145 12.696041 8.001199 8.788931 39 H 7.122380 9.764969 9.777237 5.820655 7.467526 40 H 4.923665 7.381796 7.984330 3.644908 5.616419 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469806 44 H 4.161941 2.314435 6.137412 3.360147 2.074142 45 H 3.484482 3.837616 6.773776 2.732958 2.039983 46 H 4.214184 4.653054 5.476694 2.616752 5.173928 47 H 3.468728 4.393657 6.576745 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414129 0.000000 9 N 9.165455 11.236692 7.634363 0.000000 10 C 1.321554 1.358126 5.708949 9.921073 0.000000 11 C 2.204493 1.320416 5.658969 11.327883 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468597 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604098 5.899598 2.479499 10.055603 5.724804 15 C 5.738566 6.934629 3.173099 10.363784 6.782665 16 C 4.688478 6.419888 1.304078 8.895241 5.961914 17 C 5.991110 8.019429 2.306489 7.761470 7.307839 18 C 5.207079 7.343684 1.378452 6.864030 6.510035 19 C 8.227793 10.359727 6.488553 1.162767 9.069248 20 C 5.596140 7.837623 2.462670 5.394484 6.811147 21 C 6.499768 8.758627 3.732142 4.832547 7.669994 22 C 7.229041 9.479588 4.877441 3.510004 8.287623 23 C 7.167881 9.369249 5.090806 2.592462 8.130409 24 C 6.354241 8.509252 4.251785 3.512689 7.318689 25 C 5.518060 7.705795 2.870711 4.835513 6.619377 26 C 4.054985 4.392935 4.434674 11.366152 4.686270 27 C 4.436879 4.494138 5.194003 11.538953 4.815104 28 C 5.530642 5.086084 6.543594 12.854688 5.677275 29 C 6.223359 5.561147 7.216237 13.942408 6.358496 30 C 5.958089 5.475221 6.695392 13.809966 6.260965 31 C 4.942630 4.912748 5.369342 12.587755 5.475559 32 H 2.100226 2.150186 6.322119 9.609722 1.081661 33 H 3.233278 2.147509 6.161333 12.277502 3.145338 34 H 3.209971 4.980009 1.939926 8.177891 4.338839 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908127 3.349940 7.715724 8.158532 37 H 6.858444 9.077647 4.072215 5.636127 8.055305 38 H 8.055207 10.287854 5.836286 3.489896 9.081690 39 H 6.624993 8.659585 4.892237 3.495315 7.467105 40 H 5.117313 7.194099 2.523076 5.650477 6.195228 41 H 4.219173 4.538851 4.937980 10.732929 4.603422 42 H 7.173540 6.291079 8.289605 14.944957 7.188427 43 H 6.753640 6.154178 7.454869 14.720714 7.032651 44 H 3.256411 3.964567 4.097182 10.995525 4.117109 45 H 2.506689 4.183898 2.765153 9.239664 3.738894 46 H 5.634497 6.952883 2.992054 9.638429 6.658672 47 H 6.632910 7.925448 3.468262 10.536383 7.740585 48 H 6.093633 6.953548 4.180966 11.328252 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208059 4.788190 4.820246 3.915466 4.674637 18 C 6.664434 4.388021 4.275554 3.671817 4.348053 19 C 10.364846 8.981353 8.941569 8.924031 9.262674 20 C 7.375870 5.370805 5.290337 4.935095 5.478711 21 C 8.362470 6.411689 6.534263 6.147633 6.770245 22 C 9.241438 7.494048 7.602559 7.346153 7.885110 23 C 9.245744 7.690041 7.640430 7.546369 7.933468 24 C 8.361125 6.846784 6.609623 6.600960 6.870147 25 C 7.384983 5.646641 5.353182 5.238645 5.560283 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703085 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581321 4.878674 5.915727 34 H 4.348758 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127587 5.746483 5.879531 4.951717 5.673785 37 H 8.603170 6.560209 6.823124 6.313144 7.049165 38 H 10.077581 8.354356 8.563927 8.277703 8.864931 39 H 8.611826 7.306298 6.952694 7.077456 7.211571 40 H 6.836947 5.159955 4.636927 4.613520 4.786610 41 H 3.993239 3.821020 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079350 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741474 7.896111 7.011014 8.851150 7.099595 33 H 5.736690 7.635853 7.223044 11.285542 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878353 44 H 3.392247 5.150904 5.019926 9.901023 6.141741 45 H 2.548463 3.918954 3.537077 8.146965 4.487901 46 H 2.767501 4.802511 4.192122 8.574530 5.087120 47 H 2.691465 4.483705 4.393809 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939984 6.727493 27 C 8.712158 9.622842 9.383102 8.163005 7.075873 28 C 10.095535 11.006749 10.743110 9.501252 8.437989 29 C 10.854740 11.865672 11.728575 10.541308 9.396685 30 C 10.334806 11.445418 11.470923 10.378062 9.144921 31 C 8.979956 10.114076 10.200402 9.159573 7.895179 32 H 7.863287 8.312581 8.054140 7.301057 6.793793 33 H 9.097816 10.059924 10.117563 9.212709 8.157613 34 H 5.122243 6.015263 5.862927 4.746634 3.557309 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419058 6.433210 42 H 11.932233 12.932258 12.766457 11.558661 10.435715 43 H 11.063363 12.226206 12.334884 11.287918 10.022106 44 H 7.104924 8.264798 8.581041 7.804136 6.566950 45 H 5.426157 6.531049 6.836348 6.118656 4.925812 46 H 6.444850 7.430749 7.308465 6.149039 4.919366 47 H 6.777238 7.931295 8.083851 7.115994 5.805098 48 H 7.833633 8.935939 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495056 7.264924 7.268809 33 H 3.143997 3.636065 4.050602 4.069361 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343107 9.152544 10.522689 11.167984 10.523674 38 H 10.065123 10.645788 12.031856 12.861335 12.395029 39 H 8.165857 8.204616 9.489122 10.621763 10.600060 40 H 5.909445 6.141767 7.481197 8.488842 8.328929 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969700 4.928085 0.000000 35 H 2.830113 7.123371 4.804315 3.491884 0.000000 36 H 7.853701 8.695373 8.562220 5.242912 5.204745 37 H 9.145809 8.313558 9.276315 5.649051 6.816202 38 H 11.047821 9.062185 10.901349 7.037912 8.943674 39 H 9.458319 7.363578 9.485129 5.033721 8.086497 40 H 7.138348 6.440907 7.567571 2.774446 5.629781 41 H 3.369232 5.303941 4.179168 3.168277 4.521699 42 H 3.390745 8.052891 4.836584 6.932971 6.062351 43 H 2.135914 8.060536 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016619 46 H 4.248951 7.402227 6.237021 2.666754 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516596 48 H 3.068134 7.892714 5.739312 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816855 10.106216 7.358998 5.454652 42 H 11.094028 12.251230 13.933187 11.597895 9.507644 43 H 9.722777 11.168855 13.144514 11.562292 9.247843 44 H 6.042589 7.113404 9.072101 8.320247 6.123784 45 H 4.824918 5.522144 7.348647 6.693039 4.614303 46 H 5.813765 6.882156 8.457146 6.374394 4.037645 47 H 5.373989 6.966363 8.862336 7.533047 5.145565 48 H 6.703997 8.113987 9.926098 8.087171 5.701094 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717228919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 1609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3521 3443. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000199 -0.000000746 -0.000000669 2 9 0.000000063 -0.000000023 -0.000000056 3 9 0.000000816 0.000001213 0.000000455 4 8 0.000000211 0.000000261 0.000000118 5 7 -0.000000336 0.000000351 0.000000469 6 7 -0.000000497 0.000000203 0.000000736 7 7 -0.000000693 0.000000700 0.000000955 8 7 -0.000000047 -0.000000307 -0.000000263 9 7 -0.000000314 -0.000000411 -0.000000077 10 6 -0.000000628 0.000000285 0.000001024 11 6 -0.000000534 0.000000301 0.000000746 12 6 -0.000000287 -0.000000107 0.000000209 13 6 0.000000076 0.000000273 0.000000051 14 6 0.000000209 -0.000000153 -0.000000325 15 6 0.000000614 -0.000000010 -0.000000503 16 6 0.000000142 -0.000000398 -0.000000399 17 6 -0.000000140 -0.000000844 -0.000000654 18 6 -0.000000071 -0.000000604 -0.000000428 19 6 -0.000000351 -0.000000412 -0.000000187 20 6 -0.000000177 -0.000000530 -0.000000368 21 6 -0.000000381 -0.000000774 -0.000000478 22 6 -0.000000343 -0.000000791 -0.000000353 23 6 -0.000000296 -0.000000439 -0.000000223 24 6 -0.000000095 -0.000000192 -0.000000166 25 6 0.000000010 -0.000000283 -0.000000189 26 6 0.000000287 0.000000356 0.000000134 27 6 0.000000458 0.000000693 0.000000268 28 6 0.000000551 0.000000929 0.000000397 29 6 0.000000578 0.000000836 0.000000282 30 6 0.000000376 0.000000520 0.000000172 31 6 0.000000206 0.000000323 0.000000105 32 1 -0.000000669 0.000000556 0.000001151 33 1 -0.000000348 0.000000395 0.000000767 34 1 0.000000119 0.000000122 0.000000028 35 1 0.000000127 -0.000000250 -0.000000369 36 1 -0.000000328 -0.000001107 -0.000000717 37 1 -0.000000553 -0.000001001 -0.000000491 38 1 -0.000000607 -0.000000951 -0.000000381 39 1 0.000000086 0.000000014 -0.000000058 40 1 0.000000161 -0.000000049 -0.000000178 41 1 0.000000485 0.000000773 0.000000294 42 1 0.000000683 0.000001017 0.000000376 43 1 0.000000334 0.000000443 0.000000137 44 1 -0.000000337 -0.000000135 0.000000177 45 1 -0.000000404 -0.000000191 0.000000140 46 1 0.000000660 0.000000149 -0.000000457 47 1 0.000000664 -0.000000177 -0.000000749 48 1 0.000000720 0.000000174 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -5.00D-11 DEPred=-7.60D-12 R= 6.58D+00 Trust test= 6.58D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.53573079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.680965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097947 10.929552 5.983432 7 7 0 2.721414 12.601920 4.591105 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759684 4.203435 11.983764 10 6 0 3.035315 11.794289 5.636909 11 6 0 1.504533 12.195403 4.278947 12 6 0 -0.112847 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372332 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978826 4.687699 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377062 10.065286 22 6 0 0.822427 5.801257 10.916238 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265152 5.349562 9.018675 25 6 0 1.326792 5.924737 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847484 6.164122 33 1 0 0.877801 12.587140 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956082 37 1 0 -1.014775 6.796922 10.485664 38 1 0 0.635299 5.758296 11.983832 39 1 0 3.189820 4.949212 8.616823 40 1 0 1.514918 5.971677 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093211 4.816803 45 1 0 -0.267782 10.114798 6.135104 46 1 0 -0.468126 6.498717 3.631735 47 1 0 -2.243971 6.499161 3.635057 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911128 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244979 3.094266 1.350156 7 N 7.622759 5.378590 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166475 10 C 7.187346 5.883309 6.222963 4.058815 2.081342 11 C 6.600493 4.068689 5.244379 3.787537 1.347137 12 C 4.086376 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003524 9.164554 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728511 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648553 6.980415 7.942016 23 C 6.766862 10.229110 11.236557 6.788438 7.994276 24 C 6.296973 9.321836 9.933936 5.631909 7.136084 25 C 4.981516 8.000389 8.992370 4.493175 6.111265 26 C 5.262793 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964625 6.958415 6.885641 4.787621 3.123314 33 H 6.800475 3.471056 5.011637 4.268156 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833731 37 H 4.426248 8.734591 11.373288 6.590887 7.275814 38 H 6.774122 10.818133 12.696029 8.001186 8.788909 39 H 7.122379 9.764987 9.777258 5.820679 7.467581 40 H 4.923662 7.381815 7.984353 3.644940 5.616478 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161923 2.314435 6.137414 3.360147 2.074141 45 H 3.484470 3.837618 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414139 0.000000 9 N 9.165479 11.236723 7.634363 0.000000 10 C 1.321554 1.358127 5.708960 9.921105 0.000000 11 C 2.204493 1.320416 5.658977 11.327906 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378451 6.864030 6.510041 19 C 8.227816 10.359756 6.488553 1.162767 9.069278 20 C 5.596151 7.837634 2.462669 5.394483 6.811160 21 C 6.499755 8.758612 3.732140 4.832547 7.669982 22 C 7.229034 9.479582 4.877439 3.510004 8.287618 23 C 7.167901 9.369273 5.090806 2.592462 8.130435 24 C 6.354286 8.509303 4.251787 3.512689 7.318743 25 C 5.518104 7.705843 2.870714 4.835513 6.619428 26 C 4.054978 4.392933 4.434675 11.366156 4.686264 27 C 4.436870 4.494138 5.194004 11.538957 4.815096 28 C 5.530632 5.086083 6.543594 12.854692 5.677265 29 C 6.223350 5.561142 7.216237 13.942412 6.358486 30 C 5.958081 5.475214 6.695392 13.809969 6.260956 31 C 4.942624 4.912742 5.369343 12.587759 5.475551 32 H 2.100226 2.150186 6.322131 9.609761 1.081661 33 H 3.233278 2.147509 6.161339 12.277523 3.145338 34 H 3.209975 4.980019 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908116 3.349940 7.715721 8.158525 37 H 6.858408 9.077606 4.072210 5.636128 8.055267 38 H 8.055187 10.287832 5.836283 3.489896 9.081669 39 H 6.625058 8.659662 4.892241 3.495314 7.467184 40 H 5.117383 7.194172 2.523081 5.650477 6.195305 41 H 4.219164 4.538855 4.937982 10.732933 4.603416 42 H 7.173530 6.291074 8.289605 14.944961 7.188416 43 H 6.753634 6.154170 7.454869 14.720717 7.032642 44 H 3.256413 3.964565 4.097182 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738895 46 H 5.634494 6.952888 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328243 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788179 4.820242 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364867 8.981360 8.941572 8.924031 9.262666 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411672 6.534253 6.147630 6.770245 22 C 9.241429 7.494036 7.602552 7.346150 7.885108 23 C 9.245762 7.690047 7.640433 7.546368 7.933461 24 C 8.361166 6.846806 6.609636 6.600961 6.870136 25 C 7.385023 5.646664 5.353196 5.238647 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127574 5.746472 5.879527 4.951718 5.673790 37 H 8.603130 6.560176 6.823104 6.313137 7.049169 38 H 10.077558 8.354335 8.563915 8.277699 8.864932 39 H 8.611889 7.306333 6.952716 7.077460 7.211555 40 H 6.837010 5.159995 4.636953 4.613524 4.786592 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063774 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741478 7.896110 7.011023 8.851186 7.099611 33 H 5.736688 7.635840 7.223042 11.285560 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392241 5.150889 5.019920 9.901029 6.141739 45 H 2.548462 3.918943 3.537074 8.146971 4.487901 46 H 2.767501 4.802515 4.192120 8.574519 5.087114 47 H 2.691467 4.483713 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939996 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075886 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854732 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470925 10.378073 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863276 8.312579 8.054172 7.301118 6.793849 33 H 9.097798 10.059913 10.117577 9.212746 8.157648 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061623 8.690714 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226199 12.334886 11.287928 10.022116 44 H 7.104906 8.264785 8.581044 7.804155 6.566968 45 H 5.426138 6.531036 6.836353 6.118677 4.925835 46 H 6.444849 7.430745 7.308455 6.149024 4.919351 47 H 6.777244 7.931297 8.083842 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657079 6.495043 7.264911 7.268798 33 H 3.144004 3.636078 4.050616 4.069369 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343089 9.152526 10.522672 11.167966 10.523656 38 H 10.065111 10.645776 12.031845 12.861323 12.395016 39 H 8.165877 8.204638 9.489143 10.621783 10.600079 40 H 5.909469 6.141792 7.481220 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969706 4.928095 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695370 8.562203 5.242910 5.204745 37 H 9.145790 8.313522 9.276274 5.649035 6.816195 38 H 11.047809 9.062166 10.901325 7.037902 8.943670 39 H 9.458338 7.363667 9.485187 5.033742 8.086503 40 H 7.138369 6.440989 7.567629 2.774478 5.629786 41 H 3.369232 5.303932 4.179184 3.168277 4.521699 42 H 3.390745 8.052877 4.836592 6.932970 6.062349 43 H 2.135914 8.060525 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430938 8.585878 6.843246 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106205 7.359022 5.454678 42 H 11.094026 12.251212 13.933175 11.597915 9.507664 43 H 9.722772 11.168837 13.144502 11.562310 9.247861 44 H 6.042573 7.113368 9.072079 8.320278 6.123818 45 H 4.824906 5.522108 7.348625 6.693073 4.614343 46 H 5.813770 6.882158 8.457145 6.374374 4.037621 47 H 5.374000 6.966377 8.862343 7.533022 5.145536 48 H 6.704003 8.113988 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819583 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716020166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000009 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000049 -0.000000806 -0.000000637 2 9 0.000000034 0.000000010 -0.000000035 3 9 0.000000754 0.000001228 0.000000499 4 8 0.000000149 0.000000317 0.000000119 5 7 -0.000000425 0.000000038 0.000000666 6 7 -0.000000574 0.000000308 0.000000562 7 7 -0.000000447 0.000000499 0.000001046 8 7 0.000000052 -0.000000291 -0.000000358 9 7 -0.000000333 -0.000000407 -0.000000083 10 6 -0.000000638 0.000000521 0.000000994 11 6 -0.000000447 0.000000449 0.000000794 12 6 -0.000000280 0.000000063 0.000000243 13 6 0.000000129 0.000000001 0.000000033 14 6 0.000000223 -0.000000121 -0.000000307 15 6 0.000000587 0.000000023 -0.000000509 16 6 0.000000021 -0.000000369 -0.000000388 17 6 -0.000000271 -0.000000867 -0.000000575 18 6 -0.000000158 -0.000000532 -0.000000491 19 6 -0.000000476 -0.000000305 -0.000000316 20 6 -0.000000176 -0.000000544 -0.000000364 21 6 -0.000000370 -0.000000848 -0.000000258 22 6 -0.000000362 -0.000000805 -0.000000391 23 6 -0.000000171 -0.000000520 -0.000000166 24 6 -0.000000005 -0.000000236 0.000000028 25 6 0.000000064 -0.000000241 -0.000000262 26 6 0.000000243 0.000000389 0.000000128 27 6 0.000000452 0.000000695 0.000000264 28 6 0.000000649 0.000000905 0.000000302 29 6 0.000000554 0.000000839 0.000000322 30 6 0.000000367 0.000000530 0.000000172 31 6 0.000000246 0.000000279 0.000000066 32 1 -0.000000735 0.000000543 0.000001118 33 1 -0.000000422 0.000000414 0.000000686 34 1 0.000000114 0.000000139 0.000000007 35 1 0.000000160 -0.000000244 -0.000000359 36 1 -0.000000355 -0.000001080 -0.000000760 37 1 -0.000000556 -0.000001044 -0.000000509 38 1 -0.000000635 -0.000000964 -0.000000429 39 1 0.000000079 0.000000060 -0.000000089 40 1 0.000000189 -0.000000030 -0.000000215 41 1 0.000000484 0.000000758 0.000000308 42 1 0.000000682 0.000001023 0.000000371 43 1 0.000000344 0.000000449 0.000000122 44 1 -0.000000359 -0.000000125 0.000000194 45 1 -0.000000392 -0.000000228 0.000000124 46 1 0.000000675 0.000000138 -0.000000447 47 1 0.000000673 -0.000000181 -0.000000754 48 1 0.000000712 0.000000171 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000485 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 0.000000039 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= 2.86D-11 DEPred=-6.68D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.03169895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000030 0.000004 NO Predicted change in Energy=-1.364678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976554 6.690075 2 9 0 -2.017276 10.804810 2.789890 3 9 0 2.371007 9.380266 -0.060163 4 8 0 1.086109 8.435269 4.457240 5 7 0 1.114045 11.201010 5.099611 6 7 0 2.097952 10.929540 5.983441 7 7 0 2.721444 12.601891 4.591104 8 7 0 -0.484289 7.381163 6.490652 9 7 0 3.759696 4.203463 11.983767 10 6 0 3.035330 11.794265 5.636917 11 6 0 1.504561 12.195383 4.278942 12 6 0 -0.112842 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348775 8.336835 4.372334 15 6 0 -1.355695 7.109376 3.451679 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181135 7.280766 8.049666 18 6 0 -0.860609 7.035203 7.770818 19 6 0 2.978835 4.687722 11.271182 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106642 6.377020 10.065281 22 6 0 0.822407 5.801221 10.916233 23 6 0 2.016674 5.281580 10.396191 24 6 0 2.265179 5.349622 9.018683 25 6 0 1.326815 5.924791 8.175840 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176782 9.302216 1.959861 28 6 0 1.284507 9.731895 0.645651 29 6 0 0.311468 10.509837 0.036798 30 6 0 -0.808049 10.865459 0.782488 31 6 0 -0.913194 10.435053 2.095242 32 1 0 3.978306 11.847456 6.164136 33 1 0 0.877837 12.587121 3.489883 34 1 0 0.930477 8.013149 5.323459 35 1 0 -2.212018 8.965313 4.135454 36 1 0 -2.731227 7.072856 8.956076 37 1 0 -1.014819 6.796838 10.485656 38 1 0 0.635262 5.758224 11.983823 39 1 0 3.189867 4.949313 8.616835 40 1 0 1.514958 5.971764 7.109123 41 1 0 1.957076 8.698085 2.405423 42 1 0 0.430825 10.827303 -0.992945 43 1 0 -1.601442 11.471654 0.359182 44 1 0 -0.937896 11.093220 4.816801 45 1 0 -0.267780 10.114801 6.135102 46 1 0 -0.468146 6.498721 3.631729 47 1 0 -2.243990 6.499174 3.635061 48 1 0 -1.360448 7.415302 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435529 3.911132 5.614119 2.839497 0.000000 6 N 5.901501 5.210510 6.244994 3.094270 1.350156 7 N 7.622777 5.378600 5.668859 4.478055 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368169 9 N 9.351332 12.707421 13.182715 9.039073 10.166451 10 C 7.187359 5.883316 6.222977 4.058812 2.081342 11 C 6.600515 4.068698 5.244372 3.787526 1.347138 12 C 4.086394 3.019576 5.827839 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717668 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333324 9.534109 4.991321 5.910106 18 C 2.544038 6.352752 8.790160 4.090194 5.328090 19 C 8.191613 11.589314 12.279609 8.003519 9.164532 20 C 3.984008 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728526 10.848173 6.091729 7.029853 22 C 6.076025 9.956765 11.648562 6.980425 7.942031 23 C 6.766864 10.229108 11.236553 6.788434 7.994257 24 C 6.296976 9.321821 9.933918 5.631889 7.136033 25 C 4.981518 8.000374 8.992352 4.493153 6.111215 26 C 5.262798 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835978 3.617952 2.350964 4.944110 5.172420 30 C 6.920047 2.344263 3.608636 4.795567 4.737572 31 C 5.599678 1.355821 4.067471 3.684480 3.704406 32 H 7.964634 6.958422 6.885661 4.787621 3.123314 33 H 6.800501 3.471066 5.011616 4.268142 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613646 6.055390 6.833747 37 H 4.426247 8.734620 11.373311 6.590914 7.275869 38 H 6.774120 10.818151 12.696046 8.001204 8.788943 39 H 7.122381 9.764961 9.777227 5.820645 7.467504 40 H 4.923667 7.381788 7.984320 3.644894 5.616394 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358562 2.554592 4.508891 5.765124 5.469807 44 H 4.161949 2.314434 6.137412 3.360147 2.074142 45 H 3.484488 3.837615 6.773776 2.732959 2.039983 46 H 4.214181 4.653053 5.476692 2.616752 5.173927 47 H 3.468722 4.393656 6.576744 3.938782 5.960585 48 H 4.611239 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414125 0.000000 9 N 9.165447 11.236681 7.634363 0.000000 10 C 1.321554 1.358127 5.708945 9.921062 0.000000 11 C 2.204493 1.320416 5.658967 11.327875 2.085245 12 C 2.429163 3.602034 3.377885 10.060015 3.468596 13 C 3.304731 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724804 15 C 5.738566 6.934628 3.173101 10.363786 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961913 17 C 5.991112 8.019433 2.306489 7.761470 7.307841 18 C 5.207078 7.343684 1.378452 6.864030 6.510034 19 C 8.227786 10.359718 6.488553 1.162767 9.069238 20 C 5.596137 7.837620 2.462670 5.394484 6.811143 21 C 6.499777 8.758636 3.732144 4.832546 7.670003 22 C 7.229047 9.479594 4.877442 3.510003 8.287628 23 C 7.167875 9.369241 5.090806 2.592461 8.130401 24 C 6.354223 8.509232 4.251785 3.512689 7.318668 25 C 5.518042 7.705776 2.870710 4.835513 6.619357 26 C 4.054987 4.392935 4.434673 11.366150 4.686272 27 C 4.436883 4.494138 5.194003 11.538951 4.815107 28 C 5.530646 5.086085 6.543593 12.854687 5.677278 29 C 6.223362 5.561149 7.216237 13.942406 6.358500 30 C 5.958091 5.475223 6.695391 13.809964 6.260968 31 C 4.942632 4.912750 5.369342 12.587753 5.475561 32 H 2.100226 2.150186 6.322115 9.609710 1.081661 33 H 3.233278 2.147509 6.161331 12.277495 3.145338 34 H 3.209970 4.980005 1.939925 8.177890 4.338836 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857955 8.908132 3.349940 7.715725 8.158535 37 H 6.858463 9.077667 4.072218 5.636126 8.055325 38 H 8.055219 10.287867 5.836287 3.489895 9.081703 39 H 6.624965 8.659554 4.892236 3.495314 7.467072 40 H 5.117284 7.194068 2.523074 5.650476 6.195196 41 H 4.219177 4.538850 4.937980 10.732928 4.603425 42 H 7.173543 6.291081 8.289605 14.944955 7.188431 43 H 6.753643 6.154181 7.454869 14.720712 7.032654 44 H 3.256411 3.964568 4.097182 10.995523 4.117109 45 H 2.506688 4.183898 2.765152 9.239662 3.738893 46 H 5.634497 6.952881 2.992057 9.638433 6.658672 47 H 6.632910 7.925447 3.468264 10.536386 7.740584 48 H 6.093635 6.953548 4.180967 11.328255 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208064 4.788194 4.820248 3.915466 4.674635 18 C 6.664434 4.388023 4.275555 3.671817 4.348053 19 C 10.364839 8.981350 8.941567 8.924031 9.262677 20 C 7.375868 5.370805 5.290337 4.935095 5.478712 21 C 8.362479 6.411697 6.534267 6.147635 6.770244 22 C 9.241444 7.494054 7.602563 7.346155 7.885110 23 C 9.245739 7.690040 7.640429 7.546369 7.933471 24 C 8.361108 6.846775 6.609618 6.600959 6.870152 25 C 7.384968 5.646632 5.353176 5.238645 5.560287 26 C 3.315799 2.517402 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623593 3.667084 28 C 4.395225 4.725833 3.809248 4.771639 4.660693 29 C 4.718085 5.085876 4.353233 5.125937 5.099410 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581319 4.878673 5.915726 34 H 4.348755 2.649792 1.923947 2.490864 3.089814 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127593 5.746488 5.879533 4.951717 5.673782 37 H 8.603190 6.560225 6.823133 6.313147 7.049164 38 H 10.077593 8.354366 8.563933 8.277705 8.864930 39 H 8.611801 7.306284 6.952685 7.077455 7.211577 40 H 6.836920 5.159937 4.636916 4.613518 4.786617 41 H 3.993236 3.821021 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030344 2.503245 3.718614 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720302 1.402033 26 C 3.865427 6.248515 5.761995 10.309392 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534527 7.914649 11.883447 8.762107 29 C 6.579098 8.991443 8.559317 12.931483 9.557758 30 C 5.873345 8.218714 7.969339 12.748239 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773930 32 H 6.741473 7.896113 7.011012 8.851138 7.099590 33 H 5.736691 7.635859 7.223045 11.285535 8.081088 34 H 2.449661 4.201276 3.186524 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584178 2.162436 38 H 6.867831 5.072259 4.649486 2.673231 3.408406 39 H 6.186184 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058285 9.635941 13.949754 10.628322 43 H 6.517762 8.777422 8.669676 13.640836 9.878354 44 H 3.392249 5.150910 5.019929 9.901021 6.141742 45 H 2.548464 3.918959 3.537080 8.146963 4.487901 46 H 2.767502 4.802509 4.192123 8.574534 5.087123 47 H 2.691465 4.483701 4.393809 9.427068 5.577744 48 H 3.436175 5.707915 5.404759 10.243033 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043743 9.087573 9.047079 7.939979 6.727488 27 C 8.712163 9.622845 9.383101 8.162999 7.075868 28 C 10.095539 11.006752 10.743110 9.501247 8.437984 29 C 10.854745 11.865675 11.728574 10.541303 9.396680 30 C 10.334810 11.445422 11.470922 10.378057 9.144916 31 C 8.979960 10.114079 10.200401 9.159569 7.895175 32 H 7.863295 8.312586 8.054131 7.301033 6.793771 33 H 9.097825 10.059930 10.117558 9.212694 8.157599 34 H 5.122247 6.015266 5.862927 4.746629 3.557303 35 H 6.804023 8.074540 8.405270 7.547479 6.171940 36 H 2.933083 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265574 9.061633 8.690710 7.419052 6.433204 42 H 11.932237 12.932261 12.766456 11.558657 10.435711 43 H 11.063367 12.226209 12.334883 11.287913 10.022102 44 H 7.104933 8.264805 8.581040 7.804128 6.566942 45 H 5.426166 6.531056 6.836347 6.118647 4.925802 46 H 6.444850 7.430749 7.308469 6.149046 4.919372 47 H 6.777235 7.931293 8.083853 7.116001 5.805105 48 H 7.833633 8.935940 8.936120 7.822017 6.540076 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657093 6.495061 7.264929 7.268812 33 H 3.143994 3.636060 4.050599 4.069358 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605195 10.031169 9.213576 37 H 8.343116 9.152552 10.522697 11.167992 10.523682 38 H 10.065129 10.645793 12.031862 12.861340 12.395034 39 H 8.165848 8.204607 9.489113 10.621754 10.600052 40 H 5.909435 6.141756 7.481187 8.488833 8.328921 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655203 4.737284 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969698 4.928082 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853703 8.695376 8.562226 5.242913 5.204745 37 H 9.145818 8.313578 9.276334 5.649059 6.816205 38 H 11.047827 9.062198 10.901361 7.037917 8.943675 39 H 9.458310 7.363542 9.485106 5.033712 8.086495 40 H 7.138339 6.440873 7.567547 2.774431 5.629778 41 H 3.369232 5.303944 4.179164 3.168277 4.521699 42 H 3.390745 8.052896 4.836582 6.932971 6.062351 43 H 2.135914 8.060539 4.146369 6.558652 4.573267 44 H 2.800120 5.152982 2.699877 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551769 3.016617 46 H 4.248949 7.402228 6.237018 2.666756 3.062500 47 H 4.430937 8.585878 6.843243 3.901289 2.516597 48 H 3.068133 7.892716 5.739310 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315569 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816863 10.106222 7.358989 5.454640 42 H 11.094029 12.251238 13.933193 11.597886 9.507635 43 H 9.722779 11.168864 13.144520 11.562284 9.247835 44 H 6.042595 7.113420 9.072112 8.320233 6.123769 45 H 4.824924 5.522161 7.348658 6.693025 4.614285 46 H 5.813763 6.882154 8.457146 6.374402 4.037655 47 H 5.373985 6.966357 8.862332 7.533057 5.145577 48 H 6.703995 8.113986 9.926098 8.087176 5.701100 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496102 6.397842 6.060032 4.768068 4.402619 47 H 4.898589 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136201 4.548393 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717846482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000015 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1351 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000176 -0.000000757 -0.000000648 2 9 0.000000058 -0.000000024 -0.000000056 3 9 0.000000822 0.000001214 0.000000451 4 8 0.000000240 0.000000249 0.000000104 5 7 -0.000000456 0.000000378 0.000000378 6 7 -0.000000433 0.000000170 0.000000822 7 7 -0.000000747 0.000000635 0.000001044 8 7 0.000000002 -0.000000309 -0.000000309 9 7 -0.000000317 -0.000000402 -0.000000084 10 6 -0.000000572 0.000000375 0.000000913 11 6 -0.000000430 0.000000319 0.000000771 12 6 -0.000000283 -0.000000164 0.000000186 13 6 0.000000052 0.000000320 0.000000048 14 6 0.000000204 -0.000000146 -0.000000319 15 6 0.000000608 -0.000000006 -0.000000499 16 6 0.000000102 -0.000000382 -0.000000439 17 6 -0.000000187 -0.000000826 -0.000000671 18 6 -0.000000105 -0.000000627 -0.000000341 19 6 -0.000000204 -0.000000513 -0.000000049 20 6 -0.000000173 -0.000000534 -0.000000338 21 6 -0.000000445 -0.000000730 -0.000000554 22 6 -0.000000455 -0.000000745 -0.000000305 23 6 -0.000000295 -0.000000440 -0.000000212 24 6 -0.000000081 -0.000000178 -0.000000327 25 6 -0.000000022 -0.000000269 -0.000000216 26 6 0.000000292 0.000000356 0.000000125 27 6 0.000000454 0.000000694 0.000000264 28 6 0.000000533 0.000000935 0.000000414 29 6 0.000000580 0.000000837 0.000000280 30 6 0.000000385 0.000000511 0.000000169 31 6 0.000000209 0.000000328 0.000000111 32 1 -0.000000705 0.000000543 0.000001143 33 1 -0.000000360 0.000000391 0.000000763 34 1 0.000000118 0.000000114 0.000000047 35 1 0.000000129 -0.000000259 -0.000000368 36 1 -0.000000295 -0.000001109 -0.000000732 37 1 -0.000000534 -0.000000994 -0.000000494 38 1 -0.000000600 -0.000000950 -0.000000335 39 1 0.000000118 -0.000000010 -0.000000057 40 1 0.000000154 -0.000000050 -0.000000186 41 1 0.000000494 0.000000774 0.000000296 42 1 0.000000684 0.000001015 0.000000380 43 1 0.000000330 0.000000444 0.000000141 44 1 -0.000000340 -0.000000126 0.000000165 45 1 -0.000000412 -0.000000192 0.000000183 46 1 0.000000668 0.000000144 -0.000000457 47 1 0.000000667 -0.000000174 -0.000000749 48 1 0.000000723 0.000000173 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000484 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 0.000000039 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= 5.00D-12 DEPred=-1.36D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 8.45D-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 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.11408964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 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0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.443019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380282 -0.060155 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201019 5.099611 6 7 0 2.097948 10.929552 5.983431 7 7 0 2.721413 12.601921 4.591104 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794290 5.636908 11 6 0 1.504532 12.195404 4.278947 12 6 0 -0.112847 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687698 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377063 10.065287 22 6 0 0.822427 5.801258 10.916239 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349560 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847485 6.164120 33 1 0 0.877798 12.587142 3.489896 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956083 37 1 0 -1.014774 6.796924 10.485665 38 1 0 0.635299 5.758297 11.983832 39 1 0 3.189819 4.949210 8.616823 40 1 0 1.514917 5.971675 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468126 6.498716 3.631735 47 1 0 -2.243970 6.499161 3.635057 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911127 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244978 3.094266 1.350156 7 N 7.622759 5.378589 5.668858 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707426 13.182721 9.039078 10.166476 10 C 7.187347 5.883308 6.222961 4.058815 2.081342 11 C 6.600493 4.068688 5.244379 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328091 19 C 8.191612 11.589318 12.279614 8.003524 9.164555 20 C 3.984007 7.639901 9.493465 4.770420 6.039050 21 C 4.701756 8.728511 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648553 6.980414 7.942016 23 C 6.766863 10.229110 11.236557 6.788438 7.994277 24 C 6.296973 9.321836 9.933936 5.631910 7.136085 25 C 4.981516 8.000389 8.992370 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964625 6.958414 6.885639 4.787621 3.123314 33 H 6.800474 3.471055 5.011638 4.268157 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833731 37 H 4.426248 8.734591 11.373287 6.590887 7.275813 38 H 6.774122 10.818132 12.696029 8.001186 8.788909 39 H 7.122379 9.764987 9.777259 5.820679 7.467583 40 H 4.923662 7.381815 7.984354 3.644941 5.616480 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314435 6.137414 3.360147 2.074141 45 H 3.484470 3.837619 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476698 2.616750 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165480 11.236726 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921108 0.000000 11 C 2.204493 1.320416 5.658977 11.327908 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307836 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227817 10.359758 6.488553 1.162767 9.069281 20 C 5.596152 7.837636 2.462670 5.394483 6.811162 21 C 6.499755 8.758612 3.732140 4.832547 7.669982 22 C 7.229035 9.479583 4.877439 3.510004 8.287620 23 C 7.167903 9.369275 5.090806 2.592462 8.130437 24 C 6.354288 8.509306 4.251787 3.512689 7.318746 25 C 5.518107 7.705846 2.870714 4.835513 6.619430 26 C 4.054977 4.392933 4.434675 11.366156 4.686263 27 C 4.436869 4.494138 5.194004 11.538957 4.815095 28 C 5.530630 5.086082 6.543594 12.854693 5.677264 29 C 6.223348 5.561141 7.216237 13.942412 6.358484 30 C 5.958080 5.475213 6.695392 13.809969 6.260954 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609764 1.081661 33 H 3.233278 2.147509 6.161339 12.277524 3.145338 34 H 3.209975 4.980020 1.939928 8.177894 4.338846 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857947 8.908116 3.349940 7.715721 8.158526 37 H 6.858408 9.077606 4.072210 5.636128 8.055267 38 H 8.055187 10.287832 5.836283 3.489896 9.081670 39 H 6.625061 8.659665 4.892241 3.495313 7.467187 40 H 5.117386 7.194176 2.523081 5.650477 6.195308 41 H 4.219162 4.538855 4.937982 10.732933 4.603415 42 H 7.173529 6.291073 8.289605 14.944961 7.188414 43 H 6.753633 6.154168 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738896 46 H 5.634493 6.952888 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364869 8.981360 8.941572 8.924030 9.262666 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411671 6.534252 6.147630 6.770245 22 C 9.241429 7.494036 7.602552 7.346150 7.885108 23 C 9.245763 7.690047 7.640433 7.546368 7.933461 24 C 8.361168 6.846806 6.609636 6.600961 6.870135 25 C 7.385025 5.646664 5.353196 5.238648 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089809 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879527 4.951718 5.673791 37 H 8.603129 6.560175 6.823104 6.313137 7.049169 38 H 10.077558 8.354334 8.563914 8.277698 8.864932 39 H 8.611892 7.306334 6.952716 7.077460 7.211555 40 H 6.837013 5.159996 4.636954 4.613524 4.786592 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896111 7.011024 8.851189 7.099614 33 H 5.736688 7.635839 7.223042 11.285561 8.081094 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640841 9.878353 44 H 3.392241 5.150888 5.019919 9.901029 6.141738 45 H 2.548462 3.918942 3.537074 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863278 8.312581 8.054174 7.301121 6.793852 33 H 9.097797 10.059913 10.117578 9.212748 8.157650 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061624 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226198 12.334886 11.287928 10.022117 44 H 7.104905 8.264784 8.581044 7.804155 6.566969 45 H 5.426137 6.531036 6.836352 6.118678 4.925835 46 H 6.444848 7.430745 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083842 7.115975 5.805080 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144004 3.636079 4.050617 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489144 10.621783 10.600080 40 H 5.909470 6.141793 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695371 8.562202 5.242910 5.204745 37 H 9.145790 8.313522 9.276273 5.649034 6.816195 38 H 11.047808 9.062168 10.901325 7.037901 8.943670 39 H 9.458338 7.363671 9.485190 5.033743 8.086503 40 H 7.138369 6.440993 7.567631 2.774479 5.629786 41 H 3.369232 5.303930 4.179185 3.168277 4.521699 42 H 3.390745 8.052875 4.836593 6.932970 6.062349 43 H 2.135914 8.060523 4.146365 6.558652 4.573265 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016624 46 H 4.248954 7.402226 6.237031 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454680 42 H 11.094025 12.251212 13.933175 11.597916 9.507665 43 H 9.722772 11.168836 13.144501 11.562311 9.247862 44 H 6.042572 7.113366 9.072078 8.320278 6.123819 45 H 4.824906 5.522107 7.348624 6.693073 4.614344 46 H 5.813770 6.882158 8.457145 6.374373 4.037620 47 H 5.374000 6.966378 8.862343 7.533021 5.145535 48 H 6.704003 8.113988 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716024454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 -0.000000786 -0.000000652 2 9 0.000000024 0.000000017 -0.000000029 3 9 0.000000743 0.000001229 0.000000505 4 8 0.000000111 0.000000320 0.000000158 5 7 -0.000000257 -0.000000050 0.000000837 6 7 -0.000000683 0.000000390 0.000000384 7 7 -0.000000295 0.000000597 0.000000979 8 7 -0.000000026 -0.000000292 -0.000000275 9 7 -0.000000407 -0.000000364 -0.000000149 10 6 -0.000000714 0.000000395 0.000001139 11 6 -0.000000649 0.000000377 0.000000780 12 6 -0.000000240 0.000000160 0.000000274 13 6 0.000000155 -0.000000043 0.000000037 14 6 0.000000220 -0.000000112 -0.000000320 15 6 0.000000592 0.000000020 -0.000000514 16 6 0.000000149 -0.000000432 -0.000000290 17 6 -0.000000217 -0.000000898 -0.000000536 18 6 -0.000000071 -0.000000492 -0.000000682 19 6 -0.000000108 -0.000000526 0.000000014 20 6 -0.000000211 -0.000000535 -0.000000364 21 6 -0.000000369 -0.000000847 -0.000000315 22 6 -0.000000587 -0.000000704 -0.000000331 23 6 -0.000000309 -0.000000439 -0.000000282 24 6 0.000000026 -0.000000214 -0.000000194 25 6 -0.000000024 -0.000000185 -0.000000298 26 6 0.000000239 0.000000384 0.000000138 27 6 0.000000447 0.000000693 0.000000272 28 6 0.000000675 0.000000896 0.000000288 29 6 0.000000549 0.000000843 0.000000324 30 6 0.000000361 0.000000537 0.000000166 31 6 0.000000261 0.000000262 0.000000064 32 1 -0.000000693 0.000000561 0.000001124 33 1 -0.000000431 0.000000443 0.000000647 34 1 0.000000119 0.000000156 -0.000000034 35 1 0.000000153 -0.000000238 -0.000000364 36 1 -0.000000385 -0.000001078 -0.000000747 37 1 -0.000000547 -0.000001063 -0.000000498 38 1 -0.000000615 -0.000000989 -0.000000380 39 1 0.000000139 0.000000036 -0.000000080 40 1 0.000000205 -0.000000037 -0.000000178 41 1 0.000000478 0.000000758 0.000000305 42 1 0.000000682 0.000001025 0.000000365 43 1 0.000000343 0.000000452 0.000000117 44 1 -0.000000364 -0.000000133 0.000000199 45 1 -0.000000385 -0.000000225 0.000000068 46 1 0.000000668 0.000000144 -0.000000446 47 1 0.000000671 -0.000000184 -0.000000755 48 1 0.000000709 0.000000170 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000489 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 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.00D-11 DEPred=-1.44D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.46386421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.512579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962511 7.976549 6.690074 2 9 0 -2.017275 10.804814 2.789891 3 9 0 2.371002 9.380261 -0.060165 4 8 0 1.086107 8.435267 4.457239 5 7 0 1.114049 11.201007 5.099612 6 7 0 2.097953 10.929535 5.983444 7 7 0 2.721455 12.601880 4.591105 8 7 0 -0.484290 7.381166 6.490653 9 7 0 3.759701 4.203473 11.983768 10 6 0 3.035335 11.794256 5.636921 11 6 0 1.504571 12.195377 4.278941 12 6 0 -0.112840 10.439035 5.104448 13 6 0 -0.055274 9.197291 4.171209 14 6 0 -1.348778 8.336838 4.372335 15 6 0 -1.355701 7.109379 3.451679 16 6 0 -1.468511 7.891456 5.803971 17 6 0 -2.181137 7.280760 8.049665 18 6 0 -0.860610 7.035203 7.770817 19 6 0 2.978839 4.687730 11.271183 20 6 0 0.126609 6.441840 8.683644 21 6 0 -0.106649 6.377007 10.065279 22 6 0 0.822401 5.801210 10.916232 23 6 0 2.016677 5.281586 10.396192 24 6 0 2.265188 5.349643 9.018685 25 6 0 1.326822 5.924809 8.175842 26 6 0 0.059172 9.650888 2.719800 27 6 0 1.176779 9.302213 1.959860 28 6 0 1.284504 9.731892 0.645650 29 6 0 0.311466 10.509836 0.036797 30 6 0 -0.808050 10.865460 0.782488 31 6 0 -0.913195 10.435055 2.095242 32 1 0 3.978310 11.847444 6.164141 33 1 0 0.877850 12.587115 3.489880 34 1 0 0.930475 8.013149 5.323459 35 1 0 -2.212020 8.965318 4.135456 36 1 0 -2.731230 7.072849 8.956073 37 1 0 -1.014833 6.796811 10.485653 38 1 0 0.635250 5.758202 11.983820 39 1 0 3.189882 4.949347 8.616839 40 1 0 1.514971 5.971793 7.109127 41 1 0 1.957072 8.698081 2.405421 42 1 0 0.430822 10.827302 -0.992946 43 1 0 -1.601442 11.471656 0.359182 44 1 0 -0.937892 11.093223 4.816799 45 1 0 -0.267780 10.114802 6.135101 46 1 0 -0.468152 6.498723 3.631727 47 1 0 -2.243997 6.499178 3.635062 48 1 0 -1.360455 7.415306 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909581 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646212 4.245678 4.790711 0.000000 5 N 5.435535 3.911134 5.614120 2.839496 0.000000 6 N 5.901504 5.210512 6.245000 3.094270 1.350156 7 N 7.622783 5.378604 5.668860 4.478051 2.191980 8 N 2.556527 5.269445 7.420397 2.777057 4.368165 9 N 9.351333 12.707420 13.182714 9.039072 10.166442 10 C 7.187362 5.883319 6.222982 4.058811 2.081342 11 C 6.600522 4.068701 5.244371 3.787522 1.347138 12 C 4.086401 3.019576 5.827839 2.423105 1.444259 13 C 4.035706 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879843 2.438352 3.846806 15 C 3.717664 3.812070 5.601631 2.954921 5.055370 16 C 1.739097 4.227703 7.165647 2.938621 4.256626 17 C 1.715562 6.333327 9.534108 4.991322 5.910110 18 C 2.544038 6.352753 8.790159 4.090194 5.328090 19 C 8.191614 11.589313 12.279608 8.003518 9.164524 20 C 3.984008 7.639902 9.493462 4.770418 6.039039 21 C 4.701755 8.728531 10.848176 6.091734 7.029860 22 C 6.076024 9.956768 11.648565 6.980428 7.942035 23 C 6.766864 10.229107 11.236552 6.788433 7.994250 24 C 6.296976 9.321816 9.933912 5.631882 7.136015 25 C 4.981519 8.000370 8.992346 4.493145 6.111197 26 C 5.262800 2.376571 3.625742 2.356062 3.029710 27 C 6.423865 3.626120 2.347927 2.645131 3.669795 28 C 7.592986 4.080524 1.342497 4.030981 4.693094 29 C 7.835979 3.617952 2.350964 4.944109 5.172423 30 C 6.920049 2.344263 3.608636 4.795567 4.737575 31 C 5.599681 1.355821 4.067471 3.684480 3.704408 32 H 7.964636 6.958425 6.885668 4.787620 3.123314 33 H 6.800510 3.471070 5.011610 4.268137 2.137364 34 H 4.126054 4.785560 5.738250 0.976084 3.200975 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450493 7.242866 10.613646 6.055391 6.833751 37 H 4.426246 8.734629 11.373319 6.590923 7.275886 38 H 6.774120 10.818157 12.696051 8.001210 8.788953 39 H 7.122382 9.764953 9.777217 5.820635 7.467478 40 H 4.923668 7.381779 7.984309 3.644879 5.616366 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869629 4.505945 2.593898 5.987967 6.142127 43 H 7.358565 2.554592 4.508891 5.765124 5.469810 44 H 4.161958 2.314434 6.137410 3.360147 2.074142 45 H 3.484494 3.837614 6.773777 2.732959 2.039983 46 H 4.214177 4.653051 5.476689 2.616753 5.173927 47 H 3.468716 4.393656 6.576743 3.938783 5.960585 48 H 4.611235 3.474208 4.883681 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417710 6.414120 0.000000 9 N 9.165435 11.236665 7.634363 0.000000 10 C 1.321554 1.358127 5.708939 9.921046 0.000000 11 C 2.204493 1.320416 5.658963 11.327864 2.085245 12 C 2.429162 3.602034 3.377884 10.060012 3.468596 13 C 3.304731 4.413361 2.976942 10.026382 4.294694 14 C 4.604096 5.899597 2.479499 10.055604 5.724803 15 C 5.738567 6.934627 3.173103 10.363791 6.782665 16 C 4.688475 6.419887 1.304078 8.895241 5.961911 17 C 5.991113 8.019436 2.306489 7.761470 7.307842 18 C 5.207074 7.343681 1.378452 6.864031 6.510030 19 C 8.227774 10.359703 6.488554 1.162767 9.069223 20 C 5.596131 7.837613 2.462670 5.394484 6.811135 21 C 6.499782 8.758641 3.732145 4.832547 7.670007 22 C 7.229049 9.479596 4.877443 3.510004 8.287629 23 C 7.167865 9.369229 5.090806 2.592462 8.130387 24 C 6.354200 8.509206 4.251784 3.512690 7.318640 25 C 5.518020 7.705753 2.870709 4.835513 6.619332 26 C 4.054990 4.392936 4.434673 11.366149 4.686275 27 C 4.436887 4.494138 5.194002 11.538950 4.815110 28 C 5.530651 5.086087 6.543593 12.854685 5.677283 29 C 6.223367 5.561153 7.216236 13.942405 6.358505 30 C 5.958095 5.475228 6.695391 13.809963 6.260973 31 C 4.942635 4.912753 5.369342 12.587752 5.475565 32 H 2.100226 2.150186 6.322108 9.609690 1.081661 33 H 3.233278 2.147509 6.161328 12.277485 3.145338 34 H 3.209967 4.980000 1.939924 8.177889 4.338832 35 H 5.084198 6.145842 3.322881 10.951375 6.147522 36 H 6.857956 8.908137 3.349940 7.715727 8.158538 37 H 6.858479 9.077685 4.072220 5.636126 8.055341 38 H 8.055228 10.287876 5.836289 3.489895 9.081711 39 H 6.624933 8.659517 4.892234 3.495315 7.467033 40 H 5.117249 7.194032 2.523072 5.650477 6.195157 41 H 4.219181 4.538848 4.937979 10.732926 4.603427 42 H 7.173549 6.291086 8.289604 14.944954 7.188437 43 H 6.753646 6.154187 7.454869 14.720711 7.032660 44 H 3.256410 3.964568 4.097183 10.995521 4.117109 45 H 2.506687 4.183898 2.765151 9.239660 3.738893 46 H 5.634498 6.952879 2.992060 9.638439 6.658671 47 H 6.632909 7.925446 3.468266 10.536392 7.740584 48 H 6.093636 6.953548 4.180969 11.328260 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969399 2.523560 1.504088 2.481460 17 C 7.208069 4.788199 4.820250 3.915466 4.674632 18 C 6.664434 4.388024 4.275555 3.671817 4.348054 19 C 10.364829 8.981348 8.941567 8.924032 9.262681 20 C 7.375864 5.370805 5.290337 4.935095 5.478714 21 C 8.362486 6.411705 6.534272 6.147636 6.770244 22 C 9.241447 7.494059 7.602566 7.346156 7.885111 23 C 9.245730 7.690037 7.640428 7.546370 7.933475 24 C 8.361088 6.846764 6.609612 6.600958 6.870158 25 C 7.384948 5.646621 5.353169 5.238644 5.560293 26 C 3.315799 2.517402 1.524938 2.537701 2.999463 27 C 3.722362 3.583841 2.533580 3.623593 3.667083 28 C 4.395224 4.725833 3.809248 4.771638 4.660692 29 C 4.718086 5.085876 4.353233 5.125937 5.099409 30 C 4.397962 4.398237 3.851348 4.424174 4.640328 31 C 3.703089 3.113824 2.564708 3.126884 3.618819 32 H 3.129604 4.454669 5.221579 6.626673 7.632718 33 H 1.081136 2.864009 3.581317 4.878673 5.915724 34 H 4.348750 2.649791 1.923947 2.490864 3.089816 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127599 5.746494 5.879535 4.951717 5.673779 37 H 8.603208 6.560241 6.823142 6.313150 7.049162 38 H 10.077603 8.354376 8.563939 8.277707 8.864930 39 H 8.611770 7.306267 6.952676 7.077453 7.211584 40 H 6.836890 5.159919 4.636904 4.613516 4.786626 41 H 3.993233 3.821021 2.723372 3.863663 3.820091 42 H 5.551339 6.133884 5.437069 6.177025 6.063770 43 H 5.053276 5.079349 4.700524 5.098659 5.352886 44 H 2.733068 1.091520 2.188689 2.822063 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173355 46 H 6.063199 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231723 0.000000 21 C 4.723026 3.030342 2.503245 3.718615 1.402686 22 C 5.979350 4.407666 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453808 2.424597 25 C 4.160212 3.763019 2.486339 3.720303 1.402033 26 C 3.865427 6.248516 5.761995 10.309391 6.772738 27 C 4.874934 7.242071 6.561823 10.547114 7.381996 28 C 6.129810 8.534527 7.914648 11.883446 8.762107 29 C 6.579098 8.991444 8.559317 12.931482 9.557758 30 C 5.873346 8.218716 7.969339 12.748238 9.103310 31 C 4.531329 6.856559 6.616186 11.505545 7.773930 32 H 6.741471 7.896112 7.011007 8.851120 7.099581 33 H 5.736692 7.635865 7.223046 11.285527 8.081086 34 H 2.449661 4.201277 3.186523 7.115450 3.795531 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939326 37 H 4.829309 2.743814 2.729643 4.584179 2.162436 38 H 6.867832 5.072258 4.649486 2.673232 3.408407 39 H 6.186184 5.882604 4.633901 2.675541 3.408173 40 H 3.780173 4.032273 2.685528 4.595045 2.151186 41 H 4.892382 7.140803 6.284264 9.784102 6.917897 42 H 7.643608 10.058285 9.635941 13.949753 10.628322 43 H 6.517762 8.777424 8.669676 13.640835 9.878354 44 H 3.392253 5.150917 5.019933 9.901020 6.141744 45 H 2.548464 3.918964 3.537081 8.146961 4.487901 46 H 2.767502 4.802507 4.192124 8.574540 5.087125 47 H 2.691464 4.483697 4.393809 9.427073 5.577745 48 H 3.436175 5.707913 5.404759 10.243038 6.527614 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043747 9.087576 9.047078 7.939973 6.727482 27 C 8.712166 9.622848 9.383100 8.162993 7.075861 28 C 10.095543 11.006755 10.743108 9.501241 8.437978 29 C 10.854749 11.865678 11.728573 10.541297 9.396674 30 C 10.334814 11.445425 11.470921 10.378052 9.144911 31 C 8.979965 10.114083 10.200400 9.159563 7.895169 32 H 7.863298 8.312585 8.054114 7.301002 6.793743 33 H 9.097833 10.059934 10.117550 9.212676 8.157582 34 H 5.122251 6.015269 5.862926 4.746623 3.557296 35 H 6.804024 8.074541 8.405270 7.547478 6.171938 36 H 2.933080 4.252950 5.274958 5.285599 4.288887 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265577 9.061636 8.690709 7.419046 6.433197 42 H 11.932240 12.932264 12.766455 11.558651 10.435705 43 H 11.063371 12.226213 12.334882 11.287908 10.022097 44 H 7.104942 8.264812 8.581039 7.804120 6.566933 45 H 5.426175 6.531063 6.836345 6.118638 4.925792 46 H 6.444851 7.430751 7.308474 6.149053 4.919380 47 H 6.777233 7.931292 8.083858 7.116009 5.805113 48 H 7.833633 8.935941 8.936124 7.822022 6.540081 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657098 6.495068 7.264936 7.268818 33 H 3.143992 3.636055 4.050594 4.069357 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101715 36 H 7.302311 8.318029 9.605195 10.031170 9.213578 37 H 8.343124 9.152560 10.522705 11.168000 10.523691 38 H 10.065135 10.645799 12.031868 12.861346 12.395040 39 H 8.165838 8.204597 9.489103 10.621745 10.600043 40 H 5.909424 6.141744 7.481176 8.488823 8.328911 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980158 4.918410 4.974903 4.042821 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323526 3.655201 4.737282 5.442458 5.225139 47 H 4.009434 4.729166 5.642458 5.963495 5.409578 48 H 2.667161 3.192813 3.930581 4.238957 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517485 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969694 4.928077 0.000000 35 H 2.830114 7.123370 4.804318 3.491883 0.000000 36 H 7.853705 8.695377 8.562235 5.242914 5.204745 37 H 9.145827 8.313593 9.276352 5.649067 6.816207 38 H 11.047832 9.062206 10.901372 7.037923 8.943677 39 H 9.458302 7.363497 9.485078 5.033703 8.086493 40 H 7.138329 6.440832 7.567520 2.774416 5.629776 41 H 3.369232 5.303948 4.179157 3.168277 4.521699 42 H 3.390745 8.052904 4.836580 6.932971 6.062352 43 H 2.135915 8.060546 4.146372 6.558652 4.573268 44 H 2.800119 5.152982 2.699879 3.637905 2.572083 45 H 4.103606 4.586084 3.797630 2.551769 3.016614 46 H 4.248947 7.402227 6.237015 2.666759 3.062500 47 H 4.430937 8.585877 6.843243 3.901290 2.516597 48 H 3.068132 7.892718 5.739308 3.759899 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315563 0.000000 38 H 4.714736 2.458859 0.000000 39 H 6.299517 4.958348 4.303132 0.000000 40 H 4.759597 4.299011 4.958040 2.474655 0.000000 41 H 8.217822 8.816870 10.106227 7.358978 5.454627 42 H 11.094029 12.251246 13.933199 11.597877 9.507626 43 H 9.722781 11.168872 13.144526 11.562276 9.247826 44 H 6.042604 7.113437 9.072123 8.320219 6.123754 45 H 4.824930 5.522178 7.348669 6.693010 4.614266 46 H 5.813760 6.882152 8.457146 6.374412 4.037666 47 H 5.373980 6.966350 8.862329 7.533069 5.145591 48 H 6.703992 8.113985 9.926098 8.087184 5.701108 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974717 4.522594 0.000000 45 H 4.568105 7.197553 6.081196 1.773212 0.000000 46 H 3.496100 6.397840 6.060030 4.768069 4.402619 47 H 4.898589 6.877919 5.989140 4.920128 4.819581 48 H 3.556896 5.136199 4.548391 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301467 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718510372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000020 -0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2949 2812. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000000768 -0.000000635 2 9 0.000000064 -0.000000031 -0.000000060 3 9 0.000000833 0.000001214 0.000000444 4 8 0.000000257 0.000000241 0.000000086 5 7 -0.000000565 0.000000440 0.000000253 6 7 -0.000000369 0.000000100 0.000000963 7 7 -0.000000878 0.000000577 0.000001101 8 7 0.000000030 -0.000000310 -0.000000346 9 7 -0.000000286 -0.000000418 -0.000000058 10 6 -0.000000514 0.000000468 0.000000777 11 6 -0.000000267 0.000000378 0.000000781 12 6 -0.000000310 -0.000000239 0.000000169 13 6 0.000000039 0.000000360 0.000000040 14 6 0.000000204 -0.000000154 -0.000000316 15 6 0.000000606 -0.000000003 -0.000000497 16 6 0.000000040 -0.000000332 -0.000000537 17 6 -0.000000212 -0.000000815 -0.000000677 18 6 -0.000000161 -0.000000656 -0.000000212 19 6 -0.000000321 -0.000000449 -0.000000154 20 6 -0.000000150 -0.000000550 -0.000000296 21 6 -0.000000430 -0.000000719 -0.000000594 22 6 -0.000000380 -0.000000780 -0.000000320 23 6 -0.000000294 -0.000000438 -0.000000206 24 6 -0.000000094 -0.000000184 -0.000000275 25 6 -0.000000014 -0.000000297 -0.000000162 26 6 0.000000292 0.000000367 0.000000116 27 6 0.000000458 0.000000695 0.000000253 28 6 0.000000516 0.000000938 0.000000427 29 6 0.000000580 0.000000840 0.000000276 30 6 0.000000388 0.000000506 0.000000174 31 6 0.000000203 0.000000340 0.000000107 32 1 -0.000000739 0.000000530 0.000001138 33 1 -0.000000346 0.000000366 0.000000799 34 1 0.000000121 0.000000098 0.000000075 35 1 0.000000130 -0.000000266 -0.000000364 36 1 -0.000000264 -0.000001114 -0.000000748 37 1 -0.000000528 -0.000000981 -0.000000491 38 1 -0.000000590 -0.000000944 -0.000000343 39 1 0.000000104 -0.000000015 -0.000000044 40 1 0.000000153 -0.000000052 -0.000000212 41 1 0.000000500 0.000000774 0.000000297 42 1 0.000000685 0.000001013 0.000000383 43 1 0.000000331 0.000000441 0.000000147 44 1 -0.000000333 -0.000000124 0.000000157 45 1 -0.000000428 -0.000000192 0.000000237 46 1 0.000000675 0.000000138 -0.000000459 47 1 0.000000669 -0.000000169 -0.000000747 48 1 0.000000726 0.000000174 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000054 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= -2.23D-11 DEPred=-2.51D-11 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-6.38148096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332927D-03 Quartic linear search produced a step of -0.25667. Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 -0.00000 0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 -0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 0.00000 -0.00000 0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 -0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 -0.00000 0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 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0.00000 2.09447 A58 2.09718 -0.00000 -0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 0.00000 2.09153 A60 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 -0.00000 0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 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0.00000 -0.00000 0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 -0.00000 0.00000 0.00000 -3.12682 D102 0.01150 -0.00000 -0.00000 0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.191231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976555 6.690075 2 9 0 -2.017277 10.804808 2.789889 3 9 0 2.371008 9.380268 -0.060162 4 8 0 1.086109 8.435268 4.457240 5 7 0 1.114045 11.201008 5.099613 6 7 0 2.097949 10.929538 5.983444 7 7 0 2.721445 12.601888 4.591108 8 7 0 -0.484289 7.381162 6.490651 9 7 0 3.759697 4.203464 11.983766 10 6 0 3.035329 11.794262 5.636922 11 6 0 1.504562 12.195381 4.278944 12 6 0 -0.112843 10.439033 5.104448 13 6 0 -0.055273 9.197290 4.171209 14 6 0 -1.348776 8.336834 4.372334 15 6 0 -1.355697 7.109376 3.451678 16 6 0 -1.468510 7.891454 5.803969 17 6 0 -2.181134 7.280768 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978836 4.687723 11.271182 20 6 0 0.126610 6.441840 8.683644 21 6 0 -0.106641 6.377022 10.065281 22 6 0 0.822409 5.801223 10.916233 23 6 0 2.016675 5.281581 10.396191 24 6 0 2.265179 5.349623 9.018682 25 6 0 1.326815 5.924791 8.175840 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176783 9.302216 1.959861 28 6 0 1.284508 9.731896 0.645651 29 6 0 0.311469 10.509838 0.036797 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978304 11.847453 6.164142 33 1 0 0.877840 12.587119 3.489884 34 1 0 0.930477 8.013149 5.323459 35 1 0 -2.212019 8.965313 4.135454 36 1 0 -2.731225 7.072860 8.956077 37 1 0 -1.014817 6.796840 10.485656 38 1 0 0.635264 5.758227 11.983823 39 1 0 3.189867 4.949313 8.616835 40 1 0 1.514958 5.971764 7.109123 41 1 0 1.957077 8.698087 2.405423 42 1 0 0.430825 10.827304 -0.992945 43 1 0 -1.601442 11.471653 0.359181 44 1 0 -0.937896 11.093220 4.816798 45 1 0 -0.267783 10.114800 6.135101 46 1 0 -0.468147 6.498722 3.631726 47 1 0 -2.243991 6.499173 3.635061 48 1 0 -1.360451 7.415302 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435527 3.911134 5.614119 2.839497 0.000000 6 N 5.901497 5.210512 6.244996 3.094270 1.350156 7 N 7.622775 5.378603 5.668859 4.478054 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368167 9 N 9.351333 12.707421 13.182715 9.039073 10.166448 10 C 7.187355 5.883319 6.222978 4.058812 2.081342 11 C 6.600513 4.068701 5.244371 3.787525 1.347137 12 C 4.086393 3.019577 5.827838 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717669 3.812069 5.601634 2.954921 5.055370 16 C 1.739097 4.227702 7.165648 2.938621 4.256625 17 C 1.715562 6.333323 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090193 5.328087 19 C 8.191613 11.589314 12.279609 8.003519 9.164529 20 C 3.984008 7.639901 9.493463 4.770418 6.039039 21 C 4.701755 8.728525 10.848172 6.091728 7.029849 22 C 6.076024 9.956764 11.648561 6.980424 7.942028 23 C 6.766864 10.229107 11.236553 6.788434 7.994254 24 C 6.296975 9.321821 9.933918 5.631889 7.136030 25 C 4.981518 8.000374 8.992352 4.493152 6.111212 26 C 5.262798 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693093 29 C 7.835978 3.617952 2.350964 4.944110 5.172422 30 C 6.920047 2.344263 3.608636 4.795567 4.737574 31 C 5.599678 1.355821 4.067471 3.684480 3.704408 32 H 7.964630 6.958425 6.885663 4.787620 3.123314 33 H 6.800500 3.471070 5.011613 4.268140 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200976 35 H 2.840241 2.287403 6.227320 3.355911 4.121969 36 H 2.450494 7.242861 10.613647 6.055389 6.833742 37 H 4.426247 8.734619 11.373311 6.590913 7.275865 38 H 6.774120 10.818150 12.696045 8.001204 8.788939 39 H 7.122381 9.764961 9.777227 5.820645 7.467502 40 H 4.923666 7.381787 7.984320 3.644893 5.616392 41 H 6.563625 4.514596 2.591490 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142126 43 H 7.358562 2.554592 4.508891 5.765124 5.469809 44 H 4.161950 2.314434 6.137409 3.360147 2.074142 45 H 3.484485 3.837614 6.773776 2.732960 2.039983 46 H 4.214182 4.653050 5.476692 2.616753 5.173927 47 H 3.468723 4.393655 6.576747 3.938783 5.960585 48 H 4.611238 3.474207 4.883685 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414123 0.000000 9 N 9.165443 11.236676 7.634363 0.000000 10 C 1.321554 1.358127 5.708942 9.921057 0.000000 11 C 2.204493 1.320416 5.658965 11.327871 2.085245 12 C 2.429163 3.602034 3.377885 10.060015 3.468596 13 C 3.304731 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173102 10.363788 6.782666 16 C 4.688475 6.419887 1.304078 8.895241 5.961911 17 C 5.991106 8.019428 2.306489 7.761470 7.307835 18 C 5.207073 7.343679 1.378452 6.864030 6.510029 19 C 8.227782 10.359712 6.488554 1.162767 9.069233 20 C 5.596132 7.837615 2.462670 5.394484 6.811137 21 C 6.499771 8.758630 3.732143 4.832547 7.669996 22 C 7.229041 9.479588 4.877442 3.510004 8.287621 23 C 7.167870 9.369236 5.090806 2.592462 8.130395 24 C 6.354218 8.509227 4.251784 3.512689 7.318662 25 C 5.518038 7.705771 2.870710 4.835513 6.619351 26 C 4.054988 4.392936 4.434673 11.366151 4.686273 27 C 4.436884 4.494138 5.194003 11.538951 4.815108 28 C 5.530648 5.086086 6.543593 12.854687 5.677280 29 C 6.223365 5.561152 7.216237 13.942406 6.358503 30 C 5.958094 5.475227 6.695391 13.809964 6.260971 31 C 4.942634 4.912753 5.369342 12.587754 5.475563 32 H 2.100226 2.150186 6.322112 9.609702 1.081661 33 H 3.233278 2.147509 6.161330 12.277492 3.145338 34 H 3.209968 4.980003 1.939925 8.177890 4.338833 35 H 5.084198 6.145841 3.322881 10.951375 6.147521 36 H 6.857948 8.908127 3.349940 7.715725 8.158528 37 H 6.858456 9.077661 4.072218 5.636127 8.055317 38 H 8.055213 10.287861 5.836288 3.489896 9.081695 39 H 6.624962 8.659550 4.892236 3.495315 7.467068 40 H 5.117280 7.194064 2.523073 5.650477 6.195191 41 H 4.219177 4.538848 4.937980 10.732927 4.603424 42 H 7.173546 6.291084 8.289605 14.944955 7.188434 43 H 6.753645 6.154185 7.454869 14.720712 7.032658 44 H 3.256411 3.964567 4.097184 10.995524 4.117108 45 H 2.506689 4.183898 2.765152 9.239663 3.738894 46 H 5.634498 6.952881 2.992059 9.638436 6.658671 47 H 6.632909 7.925447 3.468264 10.536387 7.740584 48 H 6.093636 6.953550 4.180968 11.328258 6.997044 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969398 2.523560 1.504088 2.481460 17 C 7.208060 4.788192 4.820247 3.915466 4.674636 18 C 6.664431 4.388021 4.275554 3.671817 4.348055 19 C 10.364835 8.981350 8.941568 8.924032 9.262679 20 C 7.375864 5.370804 5.290336 4.935095 5.478714 21 C 8.362475 6.411695 6.534267 6.147635 6.770246 22 C 9.241439 7.494053 7.602562 7.346155 7.885112 23 C 9.245734 7.690039 7.640429 7.546369 7.933472 24 C 8.361104 6.846774 6.609617 6.600959 6.870153 25 C 7.384964 5.646631 5.353175 5.238645 5.560289 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722363 3.583840 2.533580 3.623594 3.667086 28 C 4.395224 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099411 30 C 4.397962 4.398237 3.851348 4.424174 4.640328 31 C 3.703088 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221578 6.626673 7.632718 33 H 1.081136 2.864008 3.581318 4.878674 5.915726 34 H 4.348753 2.649791 1.923947 2.490865 3.089816 35 H 4.926145 2.741776 2.169480 1.093748 2.155305 36 H 8.127589 5.746486 5.879532 4.951717 5.673784 37 H 8.603185 6.560223 6.823132 6.313147 7.049165 38 H 10.077589 8.354365 8.563932 8.277705 8.864932 39 H 8.611798 7.306284 6.952686 7.077455 7.211578 40 H 6.836917 5.159937 4.636915 4.613517 4.786619 41 H 3.993234 3.821020 2.723372 3.863665 3.820094 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053275 5.079349 4.700523 5.098659 5.352886 44 H 2.733066 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727097 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829618 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453808 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309392 6.772737 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534527 7.914648 11.883447 8.762107 29 C 6.579098 8.991442 8.559317 12.931483 9.557758 30 C 5.873345 8.218714 7.969338 12.748239 9.103310 31 C 4.531328 6.856556 6.616184 11.505546 7.773930 32 H 6.741471 7.896106 7.011007 8.851131 7.099583 33 H 5.736691 7.635857 7.223043 11.285532 8.081085 34 H 2.449661 4.201276 3.186523 7.115451 3.795531 35 H 2.118944 4.261421 4.332147 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829307 2.743816 2.729642 4.584179 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058285 9.635941 13.949754 10.628322 43 H 6.517761 8.777422 8.669675 13.640836 9.878353 44 H 3.392251 5.150910 5.019930 9.901023 6.141743 45 H 2.548463 3.918955 3.537078 8.146964 4.487900 46 H 2.767503 4.802512 4.192126 8.574537 5.087126 47 H 2.691464 4.483703 4.393810 9.427069 5.577744 48 H 3.436175 5.707916 5.404760 10.243036 6.527614 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043742 9.087572 9.047079 7.939979 6.727487 27 C 8.712162 9.622844 9.383101 8.162999 7.075867 28 C 10.095538 11.006751 10.743109 9.501246 8.437984 29 C 10.854744 11.865675 11.728573 10.541302 9.396680 30 C 10.334809 11.445421 11.470921 10.378057 9.144916 31 C 8.979960 10.114079 10.200400 9.159568 7.895174 32 H 7.863286 8.312577 8.054123 7.301026 6.793765 33 H 9.097822 10.059926 10.117554 9.212691 8.157596 34 H 5.122246 6.015266 5.862926 4.746628 3.557302 35 H 6.804022 8.074539 8.405270 7.547479 6.171939 36 H 2.933081 4.252950 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265573 9.061632 8.690710 7.419052 6.433203 42 H 11.932236 12.932261 12.766456 11.558656 10.435710 43 H 11.063366 12.226209 12.334883 11.287913 10.022101 44 H 7.104934 8.264806 8.581041 7.804129 6.566942 45 H 5.426165 6.531056 6.836347 6.118648 4.925803 46 H 6.444853 7.430753 7.308472 6.149048 4.919375 47 H 6.777236 7.931294 8.083854 7.116001 5.805105 48 H 7.833634 8.935942 8.936123 7.822019 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657095 6.495064 7.264932 7.268816 33 H 3.143994 3.636058 4.050597 4.069358 3.624408 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041124 4.999206 5.054951 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343115 9.152551 10.522696 11.167991 10.523682 38 H 10.065129 10.645793 12.031861 12.861340 12.395034 39 H 8.165848 8.204607 9.489113 10.621754 10.600052 40 H 5.909434 6.141756 7.481187 8.488833 8.328920 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323526 3.655203 4.737283 5.442459 5.225139 47 H 4.009436 4.729169 5.642461 5.963497 5.409579 48 H 2.667162 3.192816 3.930584 4.238959 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517483 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969696 4.928079 0.000000 35 H 2.830113 7.123369 4.804317 3.491884 0.000000 36 H 7.853702 8.695368 8.562224 5.242912 5.204745 37 H 9.145817 8.313569 9.276331 5.649058 6.816204 38 H 11.047826 9.062189 10.901358 7.037917 8.943675 39 H 9.458310 7.363536 9.485103 5.033712 8.086495 40 H 7.138338 6.440868 7.567544 2.774431 5.629778 41 H 3.369232 5.303945 4.179160 3.168277 4.521700 42 H 3.390745 8.052900 4.836582 6.932971 6.062352 43 H 2.135914 8.060544 4.146373 6.558652 4.573267 44 H 2.800119 5.152982 2.699877 3.637906 2.572082 45 H 4.103606 4.586086 3.797629 2.551770 3.016614 46 H 4.248947 7.402228 6.237017 2.666759 3.062500 47 H 4.430937 8.585878 6.843244 3.901290 2.516597 48 H 3.068132 7.892718 5.739311 3.759899 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315568 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299513 4.958348 4.303132 0.000000 40 H 4.759593 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816862 10.106221 7.358989 5.454640 42 H 11.094028 12.251237 13.933192 11.597886 9.507635 43 H 9.722778 11.168863 13.144519 11.562284 9.247834 44 H 6.042595 7.113420 9.072112 8.320234 6.123770 45 H 4.824920 5.522160 7.348658 6.693027 4.614286 46 H 5.813766 6.882157 8.457149 6.374405 4.037657 47 H 5.373986 6.966357 8.862333 7.533058 5.145577 48 H 6.703996 8.113987 9.926100 8.087179 5.701103 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974716 4.522594 0.000000 45 H 4.568104 7.197553 6.081196 1.773212 0.000000 46 H 3.496103 6.397840 6.060029 4.768068 4.402619 47 H 4.898592 6.877921 5.989141 4.920127 4.819581 48 H 3.556900 5.136202 4.548391 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718746413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000006 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1614 1398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000735 -0.000000601 2 9 0.000000036 -0.000000003 -0.000000044 3 9 0.000000792 0.000001216 0.000000475 4 8 0.000000195 0.000000287 0.000000118 5 7 -0.000000420 0.000000108 0.000000603 6 7 -0.000000530 0.000000259 0.000000615 7 7 -0.000000446 0.000000566 0.000001098 8 7 0.000000028 -0.000000263 -0.000000368 9 7 -0.000000350 -0.000000385 -0.000000105 10 6 -0.000000649 0.000000473 0.000000925 11 6 -0.000000513 0.000000386 0.000000802 12 6 -0.000000255 -0.000000012 0.000000231 13 6 0.000000081 0.000000142 0.000000059 14 6 0.000000183 -0.000000134 -0.000000320 15 6 0.000000625 0.000000029 -0.000000490 16 6 0.000000140 -0.000000404 -0.000000365 17 6 -0.000000312 -0.000000883 -0.000000659 18 6 -0.000000137 -0.000000532 -0.000000486 19 6 -0.000000374 -0.000000391 -0.000000224 20 6 -0.000000186 -0.000000555 -0.000000313 21 6 -0.000000361 -0.000000758 -0.000000322 22 6 -0.000000357 -0.000000814 -0.000000368 23 6 -0.000000262 -0.000000466 -0.000000166 24 6 -0.000000009 -0.000000220 -0.000000068 25 6 0.000000045 -0.000000331 -0.000000284 26 6 0.000000266 0.000000376 0.000000150 27 6 0.000000467 0.000000693 0.000000260 28 6 0.000000585 0.000000931 0.000000352 29 6 0.000000565 0.000000833 0.000000305 30 6 0.000000381 0.000000524 0.000000161 31 6 0.000000233 0.000000308 0.000000078 32 1 -0.000000726 0.000000539 0.000001127 33 1 -0.000000429 0.000000427 0.000000675 34 1 0.000000105 0.000000112 0.000000014 35 1 0.000000117 -0.000000280 -0.000000387 36 1 -0.000000330 -0.000001108 -0.000000749 37 1 -0.000000538 -0.000001019 -0.000000504 38 1 -0.000000616 -0.000000956 -0.000000413 39 1 0.000000089 0.000000032 -0.000000073 40 1 0.000000172 -0.000000028 -0.000000205 41 1 0.000000489 0.000000759 0.000000302 42 1 0.000000682 0.000001018 0.000000375 43 1 0.000000336 0.000000447 0.000000132 44 1 -0.000000375 -0.000000138 0.000000182 45 1 -0.000000386 -0.000000182 0.000000140 46 1 0.000000674 0.000000132 -0.000000442 47 1 0.000000672 -0.000000174 -0.000000759 48 1 0.000000722 0.000000172 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000022 Search for a local minimum. Step number 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= -4.64D-11 DEPred=-1.19D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.56418016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90184 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 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2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11015 0.00000 0.00000 0.00000 0.00000 -3.11015 D5 1.24154 0.00000 0.00000 0.00000 0.00000 1.24154 D6 -0.86516 -0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 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D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.006721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017276 10.804807 2.789889 3 9 0 2.371012 9.380272 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201013 5.099611 6 7 0 2.097951 10.929543 5.983437 7 7 0 2.721434 12.601900 4.591105 8 7 0 -0.484288 7.381160 6.490651 9 7 0 3.759693 4.203455 11.983766 10 6 0 3.035326 11.794271 5.636914 11 6 0 1.504551 12.195390 4.278944 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181133 7.280770 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978833 4.687715 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106635 6.377034 10.065283 22 6 0 0.822414 5.801233 10.916235 23 6 0 2.016672 5.281575 10.396191 24 6 0 2.265170 5.349603 9.018680 25 6 0 1.326807 5.924773 8.175838 26 6 0 0.059175 9.650888 2.719801 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847463 6.164129 33 1 0 0.877824 12.587128 3.489888 34 1 0 0.930479 8.013149 5.323460 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731224 7.072863 8.956078 37 1 0 -1.014804 6.796866 10.485659 38 1 0 0.635275 5.758248 11.983826 39 1 0 3.189852 4.949281 8.616832 40 1 0 1.514945 5.971735 7.109119 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430828 10.827305 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937900 11.093217 4.816801 45 1 0 -0.267781 10.114800 6.135103 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243984 6.499170 3.635059 48 1 0 -1.360441 7.415298 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911131 5.614117 2.839499 0.000000 6 N 5.901498 5.210509 6.244988 3.094267 1.350156 7 N 7.622771 5.378596 5.668857 4.478058 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368171 9 N 9.351333 12.707423 13.182716 9.039074 10.166458 10 C 7.187355 5.883314 6.222970 4.058812 2.081342 11 C 6.600507 4.068695 5.244375 3.787530 1.347137 12 C 4.086388 3.019577 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256626 17 C 1.715562 6.333321 9.534108 4.991320 5.910101 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589316 12.279610 8.003520 9.164538 20 C 3.984008 7.639902 9.493463 4.770418 6.039044 21 C 4.701755 8.728521 10.848169 6.091724 7.029844 22 C 6.076025 9.956761 11.648559 6.980421 7.942026 23 C 6.766864 10.229109 11.236554 6.788435 7.994263 24 C 6.296975 9.321826 9.933923 5.631895 7.136049 25 C 4.981518 8.000379 8.992357 4.493160 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737570 31 C 5.599676 1.355821 4.067471 3.684480 3.704404 32 H 7.964631 6.958419 6.885651 4.787619 3.123314 33 H 6.800492 3.471063 5.011624 4.268147 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055388 6.833741 37 H 4.426248 8.734611 11.373303 6.590905 7.275850 38 H 6.774121 10.818145 12.696040 8.001198 8.788931 39 H 7.122381 9.764970 9.777237 5.820656 7.467528 40 H 4.923665 7.381796 7.984331 3.644908 5.616421 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469805 44 H 4.161941 2.314435 6.137412 3.360147 2.074141 45 H 3.484482 3.837617 6.773776 2.732959 2.039984 46 H 4.214184 4.653053 5.476694 2.616751 5.173927 47 H 3.468729 4.393657 6.576745 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414129 0.000000 9 N 9.165456 11.236694 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921075 0.000000 11 C 2.204493 1.320416 5.658970 11.327884 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304729 4.413362 2.976944 10.026384 4.294693 14 C 4.604097 5.899598 2.479499 10.055602 5.724803 15 C 5.738565 6.934629 3.173099 10.363783 6.782664 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991110 8.019429 2.306489 7.761469 7.307839 18 C 5.207079 7.343685 1.378452 6.864030 6.510036 19 C 8.227794 10.359729 6.488553 1.162767 9.069250 20 C 5.596141 7.837624 2.462670 5.394484 6.811148 21 C 6.499769 8.758627 3.732142 4.832547 7.669995 22 C 7.229042 9.479590 4.877441 3.510004 8.287625 23 C 7.167882 9.369251 5.090806 2.592462 8.130411 24 C 6.354242 8.509254 4.251785 3.512689 7.318691 25 C 5.518061 7.705797 2.870711 4.835513 6.619379 26 C 4.054983 4.392934 4.434674 11.366152 4.686268 27 C 4.436877 4.494137 5.194003 11.538952 4.815101 28 C 5.530640 5.086083 6.543593 12.854688 5.677272 29 C 6.223357 5.561146 7.216237 13.942408 6.358494 30 C 5.958087 5.475220 6.695392 13.809965 6.260963 31 C 4.942628 4.912747 5.369342 12.587755 5.475557 32 H 2.100226 2.150186 6.322120 9.609725 1.081661 33 H 3.233278 2.147509 6.161333 12.277504 3.145338 34 H 3.209971 4.980009 1.939926 8.177891 4.338838 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857952 8.908127 3.349940 7.715724 8.158532 37 H 6.858445 9.077647 4.072215 5.636127 8.055306 38 H 8.055208 10.287855 5.836286 3.489896 9.081691 39 H 6.624994 8.659588 4.892238 3.495314 7.467107 40 H 5.117315 7.194101 2.523076 5.650477 6.195230 41 H 4.219170 4.538851 4.937980 10.732929 4.603420 42 H 7.173538 6.291078 8.289605 14.944957 7.188424 43 H 6.753639 6.154177 7.454869 14.720714 7.032649 44 H 3.256412 3.964567 4.097182 10.995525 4.117109 45 H 2.506690 4.183898 2.765154 9.239664 3.738894 46 H 5.634495 6.952883 2.992054 9.638428 6.658670 47 H 6.632909 7.925447 3.468262 10.536382 7.740584 48 H 6.093632 6.953548 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664434 4.388021 4.275554 3.671817 4.348053 19 C 10.364847 8.981353 8.941569 8.924031 9.262674 20 C 7.375870 5.370805 5.290337 4.935095 5.478711 21 C 8.362470 6.411688 6.534262 6.147633 6.770245 22 C 9.241438 7.494048 7.602559 7.346153 7.885110 23 C 9.245745 7.690042 7.640430 7.546369 7.933468 24 C 8.361126 6.846784 6.609623 6.600960 6.870147 25 C 7.384985 5.646642 5.353182 5.238646 5.560282 26 C 3.315799 2.517401 1.524938 2.537701 2.999465 27 C 3.722366 3.583840 2.533580 3.623594 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660694 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640330 31 C 3.703085 3.113825 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348759 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169481 1.093748 2.155305 36 H 8.127586 5.746483 5.879531 4.951717 5.673785 37 H 8.603170 6.560208 6.823123 6.313144 7.049166 38 H 10.077581 8.354355 8.563927 8.277703 8.864931 39 H 8.611829 7.306299 6.952695 7.077457 7.211570 40 H 6.836949 5.159956 4.636928 4.613520 4.786609 41 H 3.993240 3.821020 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053269 5.079350 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188688 2.822060 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173355 46 H 6.063204 4.221516 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741474 7.896112 7.011016 8.851153 7.099597 33 H 5.736690 7.635852 7.223044 11.285543 8.081090 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392247 5.150903 5.019926 9.901024 6.141741 45 H 2.548463 3.918953 3.537077 8.146965 4.487901 46 H 2.767502 4.802511 4.192122 8.574530 5.087120 47 H 2.691465 4.483705 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939984 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095535 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865672 11.728575 10.541308 9.396685 30 C 10.334805 11.445418 11.470923 10.378062 9.144921 31 C 8.979956 10.114076 10.200402 9.159574 7.895180 32 H 7.863288 8.312583 8.054143 7.301059 6.793795 33 H 9.097815 10.059924 10.117564 9.212711 8.157615 34 H 5.122242 6.015263 5.862927 4.746634 3.557310 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419058 6.433210 42 H 11.932232 12.932258 12.766457 11.558662 10.435716 43 H 11.063362 12.226206 12.334884 11.287918 10.022106 44 H 7.104924 8.264798 8.581041 7.804137 6.566950 45 H 5.426157 6.531049 6.836348 6.118657 4.925813 46 H 6.444850 7.430748 7.308465 6.149039 4.919366 47 H 6.777238 7.931294 8.083850 7.115992 5.805097 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495053 7.264921 7.268806 33 H 3.143998 3.636067 4.050605 4.069363 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343107 9.152543 10.522689 11.167984 10.523674 38 H 10.065123 10.645787 12.031856 12.861334 12.395028 39 H 8.165857 8.204617 9.489122 10.621763 10.600061 40 H 5.909446 6.141767 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969700 4.928087 0.000000 35 H 2.830113 7.123370 4.804315 3.491884 0.000000 36 H 7.853701 8.695374 8.562218 5.242912 5.204745 37 H 9.145809 8.313559 9.276313 5.649051 6.816202 38 H 11.047821 9.062187 10.901349 7.037912 8.943674 39 H 9.458319 7.363581 9.485132 5.033722 8.086498 40 H 7.138348 6.440909 7.567574 2.774446 5.629781 41 H 3.369232 5.303937 4.179171 3.168277 4.521699 42 H 3.390745 8.052888 4.836586 6.932971 6.062351 43 H 2.135914 8.060534 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016619 46 H 4.248951 7.402225 6.237022 2.666754 3.062500 47 H 4.430938 8.585877 6.843245 3.901288 2.516596 48 H 3.068134 7.892713 5.739313 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816855 10.106216 7.358999 5.454652 42 H 11.094028 12.251229 13.933187 11.597895 9.507644 43 H 9.722777 11.168855 13.144514 11.562292 9.247843 44 H 6.042588 7.113403 9.072101 8.320248 6.123785 45 H 4.824918 5.522144 7.348647 6.693040 4.614304 46 H 5.813765 6.882156 8.457146 6.374394 4.037644 47 H 5.373990 6.966363 8.862336 7.533046 5.145563 48 H 6.703997 8.113987 9.926098 8.087170 5.701094 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819583 48 H 3.556895 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717715340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 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 -0.000000104 -0.000000786 -0.000000648 2 9 0.000000016 0.000000011 -0.000000017 3 9 0.000000749 0.000001233 0.000000504 4 8 0.000000157 0.000000308 0.000000129 5 7 -0.000000378 0.000000165 0.000000592 6 7 -0.000000477 0.000000261 0.000000658 7 7 -0.000000612 0.000000537 0.000001003 8 7 0.000000017 -0.000000303 -0.000000317 9 7 -0.000000390 -0.000000374 -0.000000138 10 6 -0.000000655 0.000000408 0.000001038 11 6 -0.000000452 0.000000487 0.000000702 12 6 -0.000000284 -0.000000022 0.000000237 13 6 0.000000112 0.000000076 0.000000062 14 6 0.000000247 -0.000000106 -0.000000314 15 6 0.000000612 -0.000000003 -0.000000497 16 6 0.000000061 -0.000000417 -0.000000368 17 6 -0.000000217 -0.000000866 -0.000000591 18 6 -0.000000132 -0.000000535 -0.000000523 19 6 -0.000000167 -0.000000499 -0.000000036 20 6 -0.000000201 -0.000000524 -0.000000360 21 6 -0.000000379 -0.000000817 -0.000000328 22 6 -0.000000459 -0.000000747 -0.000000362 23 6 -0.000000324 -0.000000430 -0.000000255 24 6 -0.000000028 -0.000000214 -0.000000155 25 6 0.000000034 -0.000000253 -0.000000276 26 6 0.000000243 0.000000379 0.000000159 27 6 0.000000489 0.000000684 0.000000233 28 6 0.000000626 0.000000916 0.000000301 29 6 0.000000559 0.000000840 0.000000328 30 6 0.000000393 0.000000521 0.000000145 31 6 0.000000229 0.000000299 0.000000038 32 1 -0.000000700 0.000000548 0.000001141 33 1 -0.000000391 0.000000397 0.000000723 34 1 0.000000119 0.000000137 0.000000010 35 1 0.000000139 -0.000000247 -0.000000367 36 1 -0.000000346 -0.000001094 -0.000000729 37 1 -0.000000566 -0.000001020 -0.000000509 38 1 -0.000000617 -0.000000970 -0.000000384 39 1 0.000000115 0.000000027 -0.000000081 40 1 0.000000177 -0.000000035 -0.000000207 41 1 0.000000488 0.000000763 0.000000313 42 1 0.000000681 0.000001018 0.000000384 43 1 0.000000341 0.000000444 0.000000134 44 1 -0.000000362 -0.000000116 0.000000166 45 1 -0.000000401 -0.000000224 0.000000138 46 1 0.000000660 0.000000147 -0.000000453 47 1 0.000000664 -0.000000180 -0.000000752 48 1 0.000000718 0.000000176 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000018 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= 4.18D-11 DEPred=-2.01D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.74255803D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.254829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976556 6.690076 2 9 0 -2.017276 10.804809 2.789889 3 9 0 2.371008 9.380266 -0.060162 4 8 0 1.086109 8.435270 4.457241 5 7 0 1.114044 11.201011 5.099611 6 7 0 2.097951 10.929541 5.983441 7 7 0 2.721443 12.601892 4.591105 8 7 0 -0.484289 7.381163 6.490652 9 7 0 3.759696 4.203460 11.983765 10 6 0 3.035329 11.794266 5.636917 11 6 0 1.504560 12.195384 4.278942 12 6 0 -0.112843 10.439034 5.104448 13 6 0 -0.055273 9.197292 4.171210 14 6 0 -1.348775 8.336835 4.372335 15 6 0 -1.355694 7.109376 3.451680 16 6 0 -1.468509 7.891455 5.803970 17 6 0 -2.181135 7.280767 8.049667 18 6 0 -0.860609 7.035204 7.770818 19 6 0 2.978835 4.687720 11.271181 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106641 6.377022 10.065282 22 6 0 0.822409 5.801222 10.916233 23 6 0 2.016674 5.281579 10.396191 24 6 0 2.265178 5.349620 9.018682 25 6 0 1.326814 5.924789 8.175840 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176783 9.302216 1.959862 28 6 0 1.284508 9.731895 0.645652 29 6 0 0.311469 10.509836 0.036797 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913194 10.435052 2.095241 32 1 0 3.978304 11.847457 6.164136 33 1 0 0.877836 12.587122 3.489883 34 1 0 0.930477 8.013150 5.323460 35 1 0 -2.212018 8.965313 4.135453 36 1 0 -2.731226 7.072858 8.956077 37 1 0 -1.014816 6.796841 10.485657 38 1 0 0.635264 5.758226 11.983823 39 1 0 3.189865 4.949309 8.616834 40 1 0 1.514956 5.971761 7.109122 41 1 0 1.957077 8.698086 2.405424 42 1 0 0.430826 10.827302 -0.992946 43 1 0 -1.601442 11.471652 0.359180 44 1 0 -0.937897 11.093221 4.816799 45 1 0 -0.267782 10.114802 6.135102 46 1 0 -0.468145 6.498721 3.631730 47 1 0 -2.243989 6.499174 3.635061 48 1 0 -1.360447 7.415302 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435528 3.911133 5.614118 2.839497 0.000000 6 N 5.901500 5.210511 6.244993 3.094269 1.350156 7 N 7.622776 5.378600 5.668858 4.478055 2.191980 8 N 2.556527 5.269445 7.420397 2.777058 4.368169 9 N 9.351333 12.707422 13.182714 9.039073 10.166453 10 C 7.187357 5.883317 6.222976 4.058811 2.081342 11 C 6.600514 4.068698 5.244372 3.787526 1.347138 12 C 4.086393 3.019577 5.827838 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938620 4.256626 17 C 1.715562 6.333324 9.534108 4.991320 5.910105 18 C 2.544038 6.352752 8.790160 4.090194 5.328090 19 C 8.191613 11.589315 12.279608 8.003519 9.164534 20 C 3.984008 7.639902 9.493462 4.770418 6.039042 21 C 4.701755 8.728526 10.848171 6.091728 7.029852 22 C 6.076025 9.956765 11.648561 6.980424 7.942031 23 C 6.766864 10.229109 11.236552 6.788434 7.994259 24 C 6.296976 9.321822 9.933917 5.631889 7.136035 25 C 4.981518 8.000375 8.992351 4.493153 6.111217 26 C 5.262798 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835978 3.617952 2.350964 4.944109 5.172421 30 C 6.920047 2.344263 3.608636 4.795567 4.737573 31 C 5.599678 1.355821 4.067471 3.684480 3.704407 32 H 7.964632 6.958422 6.885659 4.787620 3.123314 33 H 6.800500 3.471067 5.011617 4.268142 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242863 10.613646 6.055389 6.833745 37 H 4.426247 8.734620 11.373310 6.590913 7.275867 38 H 6.774121 10.818151 12.696044 8.001203 8.788942 39 H 7.122381 9.764963 9.777227 5.820646 7.467507 40 H 4.923666 7.381788 7.984320 3.644895 5.616397 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142125 43 H 7.358562 2.554592 4.508891 5.765124 5.469808 44 H 4.161949 2.314434 6.137411 3.360147 2.074142 45 H 3.484486 3.837615 6.773776 2.732959 2.039983 46 H 4.214181 4.653052 5.476692 2.616753 5.173927 47 H 3.468724 4.393656 6.576745 3.938782 5.960585 48 H 4.611239 3.474209 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414125 0.000000 9 N 9.165449 11.236683 7.634363 0.000000 10 C 1.321554 1.358127 5.708945 9.921065 0.000000 11 C 2.204493 1.320416 5.658967 11.327877 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304730 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173100 10.363785 6.782665 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991111 8.019432 2.306489 7.761470 7.307840 18 C 5.207077 7.343683 1.378452 6.864031 6.510033 19 C 8.227788 10.359720 6.488553 1.162767 9.069240 20 C 5.596137 7.837620 2.462670 5.394484 6.811143 21 C 6.499775 8.758634 3.732143 4.832547 7.670001 22 C 7.229046 9.479594 4.877442 3.510004 8.287628 23 C 7.167876 9.369243 5.090806 2.592462 8.130402 24 C 6.354225 8.509234 4.251785 3.512689 7.318670 25 C 5.518044 7.705778 2.870710 4.835513 6.619359 26 C 4.054986 4.392935 4.434673 11.366151 4.686271 27 C 4.436882 4.494137 5.194002 11.538951 4.815105 28 C 5.530645 5.086085 6.543593 12.854686 5.677277 29 C 6.223362 5.561150 7.216236 13.942406 6.358500 30 C 5.958091 5.475224 6.695391 13.809964 6.260968 31 C 4.942632 4.912750 5.369342 12.587754 5.475561 32 H 2.100226 2.150186 6.322115 9.609712 1.081661 33 H 3.233278 2.147509 6.161331 12.277497 3.145338 34 H 3.209970 4.980005 1.939925 8.177890 4.338835 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857953 8.908131 3.349940 7.715725 8.158534 37 H 6.858460 9.077664 4.072217 5.636127 8.055322 38 H 8.055218 10.287866 5.836287 3.489896 9.081701 39 H 6.624969 8.659558 4.892236 3.495314 7.467076 40 H 5.117287 7.194071 2.523074 5.650477 6.195199 41 H 4.219175 4.538849 4.937979 10.732927 4.603423 42 H 7.173543 6.291082 8.289604 14.944955 7.188431 43 H 6.753643 6.154182 7.454869 14.720713 7.032655 44 H 3.256411 3.964567 4.097184 10.995526 4.117108 45 H 2.506689 4.183898 2.765154 9.239665 3.738894 46 H 5.634497 6.952881 2.992056 9.638431 6.658671 47 H 6.632909 7.925447 3.468263 10.536385 7.740584 48 H 6.093634 6.953548 4.180967 11.328254 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208063 4.788194 4.820247 3.915466 4.674635 18 C 6.664434 4.388023 4.275555 3.671817 4.348053 19 C 10.364841 8.981352 8.941568 8.924032 9.262676 20 C 7.375868 5.370806 5.290337 4.935095 5.478712 21 C 8.362478 6.411697 6.534267 6.147635 6.770244 22 C 9.241444 7.494054 7.602563 7.346154 7.885110 23 C 9.245740 7.690041 7.640429 7.546369 7.933470 24 C 8.361111 6.846777 6.609618 6.600959 6.870151 25 C 7.384970 5.646634 5.353176 5.238644 5.560286 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623593 3.667084 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099410 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581319 4.878674 5.915726 34 H 4.348755 2.649792 1.923948 2.490864 3.089814 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127592 5.746488 5.879532 4.951717 5.673782 37 H 8.603187 6.560224 6.823132 6.313146 7.049164 38 H 10.077593 8.354366 8.563932 8.277705 8.864930 39 H 8.611804 7.306287 6.952687 7.077455 7.211575 40 H 6.836923 5.159940 4.636917 4.613517 4.786615 41 H 3.993236 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063771 43 H 5.053273 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309393 6.772738 27 C 4.874934 7.242071 6.561822 10.547115 7.381996 28 C 6.129810 8.534526 7.914648 11.883447 8.762107 29 C 6.579098 8.991443 8.559317 12.931483 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773931 32 H 6.741473 7.896111 7.011012 8.851140 7.099590 33 H 5.736691 7.635858 7.223045 11.285537 8.081089 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284264 9.784103 6.917898 42 H 7.643608 10.058285 9.635941 13.949754 10.628322 43 H 6.517762 8.777422 8.669675 13.640837 9.878354 44 H 3.392250 5.150910 5.019930 9.901024 6.141744 45 H 2.548464 3.918958 3.537080 8.146966 4.487903 46 H 2.767501 4.802509 4.192122 8.574533 5.087122 47 H 2.691465 4.483702 4.393809 9.427067 5.577743 48 H 3.436175 5.707915 5.404758 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043742 9.087572 9.047079 7.939979 6.727488 27 C 8.712162 9.622844 9.383101 8.162999 7.075867 28 C 10.095538 11.006751 10.743109 9.501246 8.437984 29 C 10.854744 11.865675 11.728573 10.541303 9.396680 30 C 10.334810 11.445421 11.470922 10.378058 9.144916 31 C 8.979960 10.114079 10.200401 9.159569 7.895175 32 H 7.863293 8.312585 8.054132 7.301036 6.793773 33 H 9.097824 10.059930 10.117559 9.212696 8.157601 34 H 5.122246 6.015266 5.862926 4.746629 3.557303 35 H 6.804023 8.074540 8.405271 7.547479 6.171940 36 H 2.933082 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265572 9.061632 8.690709 7.419052 6.433203 42 H 11.932236 12.932260 12.766456 11.558656 10.435710 43 H 11.063367 12.226209 12.334883 11.287913 10.022102 44 H 7.104934 8.264806 8.581042 7.804131 6.566944 45 H 5.426166 6.531057 6.836349 6.118650 4.925805 46 H 6.444849 7.430749 7.308467 6.149044 4.919371 47 H 6.777235 7.931293 8.083852 7.115999 5.805103 48 H 7.833633 8.935939 8.936119 7.822015 6.540075 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657092 6.495060 7.264928 7.268813 33 H 3.143995 3.636061 4.050599 4.069359 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213576 37 H 8.343115 9.152551 10.522696 11.167991 10.523682 38 H 10.065129 10.645792 12.031861 12.861340 12.395034 39 H 8.165849 8.204607 9.489113 10.621754 10.600052 40 H 5.909435 6.141756 7.481187 8.488833 8.328921 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980158 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323527 3.655203 4.737284 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969697 4.928082 0.000000 35 H 2.830114 7.123370 4.804317 3.491884 0.000000 36 H 7.853703 8.695374 8.562226 5.242912 5.204745 37 H 9.145817 8.313574 9.276332 5.649057 6.816205 38 H 11.047827 9.062196 10.901361 7.037916 8.943675 39 H 9.458311 7.363546 9.485109 5.033713 8.086495 40 H 7.138339 6.440876 7.567550 2.774433 5.629778 41 H 3.369232 5.303943 4.179164 3.168277 4.521700 42 H 3.390745 8.052896 4.836583 6.932971 6.062352 43 H 2.135914 8.060540 4.146371 6.558652 4.573268 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551770 3.016617 46 H 4.248949 7.402227 6.237019 2.666756 3.062500 47 H 4.430937 8.585878 6.843244 3.901289 2.516597 48 H 3.068133 7.892715 5.739311 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315570 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299513 4.958348 4.303132 0.000000 40 H 4.759592 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816861 10.106220 7.358989 5.454640 42 H 11.094029 12.251237 13.933192 11.597886 9.507635 43 H 9.722779 11.168863 13.144520 11.562285 9.247835 44 H 6.042596 7.113420 9.072113 8.320237 6.123772 45 H 4.824923 5.522160 7.348659 6.693029 4.614289 46 H 5.813763 6.882154 8.457145 6.374400 4.037652 47 H 5.373986 6.966357 8.862332 7.533055 5.145575 48 H 6.703995 8.113986 9.926098 8.087175 5.701099 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496102 6.397842 6.060031 4.768068 4.402619 47 H 4.898590 6.877920 5.989140 4.920127 4.819582 48 H 3.556896 5.136200 4.548392 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717666614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000006 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 255. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000093 -0.000000779 -0.000000647 2 9 0.000000077 -0.000000024 -0.000000068 3 9 0.000000813 0.000001217 0.000000455 4 8 0.000000204 0.000000272 0.000000112 5 7 -0.000000499 0.000000245 0.000000455 6 7 -0.000000555 0.000000190 0.000000699 7 7 -0.000000621 0.000000555 0.000001082 8 7 0.000000053 -0.000000327 -0.000000302 9 7 -0.000000253 -0.000000446 -0.000000021 10 6 -0.000000529 0.000000539 0.000000879 11 6 -0.000000416 0.000000335 0.000000845 12 6 -0.000000274 -0.000000037 0.000000205 13 6 0.000000082 0.000000193 0.000000008 14 6 0.000000214 -0.000000115 -0.000000309 15 6 0.000000580 0.000000002 -0.000000512 16 6 -0.000000017 -0.000000334 -0.000000485 17 6 -0.000000194 -0.000000853 -0.000000646 18 6 -0.000000121 -0.000000627 -0.000000281 19 6 -0.000000445 -0.000000348 -0.000000271 20 6 -0.000000137 -0.000000556 -0.000000352 21 6 -0.000000430 -0.000000748 -0.000000544 22 6 -0.000000428 -0.000000763 -0.000000318 23 6 -0.000000174 -0.000000513 -0.000000183 24 6 -0.000000066 -0.000000196 -0.000000210 25 6 -0.000000056 -0.000000238 -0.000000178 26 6 0.000000280 0.000000388 0.000000073 27 6 0.000000405 0.000000709 0.000000304 28 6 0.000000592 0.000000908 0.000000398 29 6 0.000000570 0.000000844 0.000000280 30 6 0.000000348 0.000000522 0.000000208 31 6 0.000000244 0.000000280 0.000000137 32 1 -0.000000728 0.000000534 0.000001131 33 1 -0.000000377 0.000000394 0.000000753 34 1 0.000000118 0.000000121 0.000000027 35 1 0.000000157 -0.000000267 -0.000000360 36 1 -0.000000306 -0.000001092 -0.000000762 37 1 -0.000000519 -0.000001010 -0.000000491 38 1 -0.000000607 -0.000000946 -0.000000352 39 1 0.000000095 0.000000005 -0.000000063 40 1 0.000000171 -0.000000060 -0.000000182 41 1 0.000000483 0.000000773 0.000000293 42 1 0.000000687 0.000001023 0.000000359 43 1 0.000000332 0.000000449 0.000000126 44 1 -0.000000333 -0.000000145 0.000000192 45 1 -0.000000407 -0.000000206 0.000000168 46 1 0.000000681 0.000000135 -0.000000452 47 1 0.000000679 -0.000000172 -0.000000753 48 1 0.000000721 0.000000167 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 RMS 0.000000483 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 0.000000029 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.73D-12 DEPred=-1.25D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.60151587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 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-0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000021 0.000004 NO Predicted change in Energy=-7.455037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976563 6.690076 2 9 0 -2.017278 10.804802 2.789888 3 9 0 2.371016 9.380279 -0.060157 4 8 0 1.086114 8.435272 4.457242 5 7 0 1.114036 11.201016 5.099612 6 7 0 2.097949 10.929547 5.983435 7 7 0 2.721422 12.601911 4.591106 8 7 0 -0.484287 7.381156 6.490649 9 7 0 3.759688 4.203445 11.983765 10 6 0 3.035319 11.794281 5.636912 11 6 0 1.504540 12.195398 4.278947 12 6 0 -0.112846 10.439032 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348771 8.336829 4.372332 15 6 0 -1.355682 7.109369 3.451678 16 6 0 -1.468506 7.891451 5.803968 17 6 0 -2.181130 7.280775 8.049668 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978829 4.687707 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106624 6.377054 10.065285 22 6 0 0.822422 5.801250 10.916237 23 6 0 2.016670 5.281569 10.396190 24 6 0 2.265158 5.349577 9.018677 25 6 0 1.326797 5.924749 8.175834 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176788 9.302222 1.959865 28 6 0 1.284514 9.731903 0.645655 29 6 0 0.311473 10.509841 0.036800 30 6 0 -0.808048 10.865457 0.782489 31 6 0 -0.913194 10.435050 2.095242 32 1 0 3.978297 11.847474 6.164125 33 1 0 0.877810 12.587136 3.489894 34 1 0 0.930482 8.013149 5.323460 35 1 0 -2.212016 8.965303 4.135447 36 1 0 -2.731220 7.072870 8.956080 37 1 0 -1.014785 6.796904 10.485662 38 1 0 0.635291 5.758282 11.983830 39 1 0 3.189831 4.949236 8.616826 40 1 0 1.514927 5.971696 7.109114 41 1 0 1.957084 8.698095 2.405427 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601442 11.471649 0.359181 44 1 0 -0.937905 11.093213 4.816802 45 1 0 -0.267782 10.114798 6.135103 46 1 0 -0.468131 6.498718 3.631732 47 1 0 -2.243976 6.499164 3.635057 48 1 0 -1.360431 7.415293 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435517 3.911129 5.614116 2.839500 0.000000 6 N 5.901493 5.210507 6.244982 3.094266 1.350156 7 N 7.622764 5.378593 5.668858 4.478062 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368175 9 N 9.351332 12.707424 13.182719 9.039076 10.166467 10 C 7.187350 5.883311 6.222965 4.058813 2.081342 11 C 6.600499 4.068692 5.244378 3.787534 1.347137 12 C 4.086381 3.019577 5.827838 2.423105 1.444259 13 C 4.035699 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717677 3.812073 5.601634 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333317 9.534109 4.991319 5.910096 18 C 2.544038 6.352749 8.790161 4.090194 5.328089 19 C 8.191612 11.589317 12.279613 8.003522 9.164546 20 C 3.984007 7.639900 9.493464 4.770419 6.039046 21 C 4.701755 8.728514 10.848164 6.091718 7.029832 22 C 6.076025 9.956755 11.648555 6.980417 7.942017 23 C 6.766863 10.229109 11.236556 6.788437 7.994269 24 C 6.296974 9.321832 9.933932 5.631904 7.136070 25 C 4.981517 8.000386 8.992366 4.493170 6.111252 26 C 5.262794 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835975 3.617952 2.350964 4.944110 5.172417 30 C 6.920042 2.344263 3.608636 4.795567 4.737569 31 C 5.599673 1.355821 4.067471 3.684480 3.704403 32 H 7.964627 6.958417 6.885644 4.787620 3.123314 33 H 6.800482 3.471059 5.011633 4.268153 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200983 35 H 2.840241 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242855 10.613646 6.055387 6.833734 37 H 4.426248 8.734597 11.373293 6.590893 7.275824 38 H 6.774121 10.818136 12.696033 8.001190 8.788914 39 H 7.122379 9.764981 9.777252 5.820671 7.467561 40 H 4.923663 7.381808 7.984346 3.644929 5.616458 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142121 43 H 7.358556 2.554592 4.508891 5.765124 5.469803 44 H 4.161930 2.314435 6.137413 3.360147 2.074141 45 H 3.484474 3.837617 6.773775 2.732958 2.039984 46 H 4.214189 4.653055 5.476697 2.616751 5.173928 47 H 3.468737 4.393657 6.576746 3.938781 5.960585 48 H 4.611247 3.474214 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414135 0.000000 9 N 9.165468 11.236710 7.634363 0.000000 10 C 1.321554 1.358127 5.708955 9.921091 0.000000 11 C 2.204493 1.320416 5.658974 11.327896 2.085245 12 C 2.429163 3.602034 3.377887 10.060022 3.468597 13 C 3.304727 4.413364 2.976945 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738564 6.934630 3.173096 10.363778 6.782664 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991107 8.019424 2.306489 7.761469 7.307836 18 C 5.207081 7.343686 1.378452 6.864030 6.510038 19 C 8.227805 10.359743 6.488553 1.162767 9.069265 20 C 5.596146 7.837629 2.462670 5.394483 6.811154 21 C 6.499757 8.758615 3.732140 4.832547 7.669984 22 C 7.229034 9.479582 4.877440 3.510004 8.287617 23 C 7.167892 9.369263 5.090806 2.592462 8.130424 24 C 6.354268 8.509284 4.251787 3.512689 7.318722 25 C 5.518088 7.705826 2.870713 4.835513 6.619409 26 C 4.054980 4.392934 4.434674 11.366154 4.686266 27 C 4.436873 4.494138 5.194004 11.538955 4.815098 28 C 5.530635 5.086083 6.543594 12.854691 5.677268 29 C 6.223353 5.561144 7.216237 13.942410 6.358489 30 C 5.958084 5.475217 6.695392 13.809968 6.260959 31 C 4.942625 4.912744 5.369342 12.587757 5.475554 32 H 2.100226 2.150186 6.322126 9.609744 1.081661 33 H 3.233278 2.147509 6.161337 12.277514 3.145338 34 H 3.209972 4.980015 1.939927 8.177893 4.338842 35 H 5.084201 6.145840 3.322882 10.951375 6.147522 36 H 6.857948 8.908120 3.349940 7.715722 8.158527 37 H 6.858418 9.077617 4.072212 5.636127 8.055278 38 H 8.055191 10.287836 5.836284 3.489896 9.081673 39 H 6.625034 8.659634 4.892240 3.495314 7.467155 40 H 5.117358 7.194147 2.523080 5.650477 6.195277 41 H 4.219166 4.538853 4.937982 10.732932 4.603417 42 H 7.173533 6.291076 8.289605 14.944959 7.188419 43 H 6.753636 6.154173 7.454869 14.720715 7.032645 44 H 3.256412 3.964566 4.097182 10.995528 4.117109 45 H 2.506692 4.183898 2.765156 9.239667 3.738895 46 H 5.634494 6.952886 2.992050 9.638422 6.658671 47 H 6.632909 7.925448 3.468259 10.536377 7.740584 48 H 6.093629 6.953548 4.180963 11.328246 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481460 17 C 7.208052 4.788183 4.820244 3.915466 4.674640 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364858 8.981356 8.941571 8.924031 9.262669 20 C 7.375873 5.370804 5.290337 4.935094 5.478709 21 C 8.362457 6.411676 6.534255 6.147631 6.770245 22 C 9.241430 7.494039 7.602554 7.346151 7.885109 23 C 9.245754 7.690044 7.640431 7.546368 7.933464 24 C 8.361151 6.846797 6.609631 6.600961 6.870140 25 C 7.385009 5.646656 5.353191 5.238647 5.560275 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722369 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626674 7.632715 33 H 1.081136 2.864008 3.581324 4.878675 5.915731 34 H 4.348764 2.649793 1.923948 2.490864 3.089810 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127578 5.746475 5.879528 4.951718 5.673789 37 H 8.603141 6.560186 6.823110 6.313139 7.049168 38 H 10.077563 8.354341 8.563918 8.277700 8.864932 39 H 8.611867 7.306321 6.952708 7.077459 7.211561 40 H 6.836988 5.159982 4.636945 4.613523 4.786598 41 H 3.993244 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063774 43 H 5.053267 5.079349 4.700523 5.098658 5.352889 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543981 4.943479 3.764159 2.453807 2.424596 25 C 4.160215 3.763014 2.486339 3.720303 1.402033 26 C 3.865426 6.248511 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534525 7.914648 11.883451 8.762108 29 C 6.579097 8.991440 8.559316 12.931487 9.557758 30 C 5.873344 8.218710 7.969337 12.748242 9.103310 31 C 4.531326 6.856552 6.616183 11.505549 7.773930 32 H 6.741476 7.896110 7.011019 8.851170 7.099604 33 H 5.736689 7.635844 7.223042 11.285552 8.081092 34 H 2.449662 4.201275 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829302 2.743822 2.729641 4.584179 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408406 39 H 6.186187 5.882599 4.633901 2.675540 3.408173 40 H 3.780177 4.032265 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784108 6.917900 42 H 7.643607 10.058282 9.635940 13.949757 10.628322 43 H 6.517760 8.777417 8.669673 13.640839 9.878353 44 H 3.392244 5.150895 5.019922 9.901026 6.141739 45 H 2.548462 3.918946 3.537075 8.146968 4.487900 46 H 2.767501 4.802514 4.192121 8.574524 5.087117 47 H 2.691466 4.483711 4.393810 9.427060 5.577741 48 H 3.436175 5.707920 5.404758 10.243025 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043732 9.087564 9.047082 7.939992 6.727501 27 C 8.712152 9.622837 9.383104 8.163013 7.075882 28 C 10.095529 11.006744 10.743112 9.501260 8.437998 29 C 10.854734 11.865667 11.728576 10.541316 9.396693 30 C 10.334799 11.445413 11.470924 10.378070 9.144928 31 C 8.979949 10.114071 10.200403 9.159581 7.895187 32 H 7.863277 8.312577 8.054158 7.301094 6.793828 33 H 9.097802 10.059915 10.117571 9.212733 8.157636 34 H 5.122236 6.015259 5.862929 4.746642 3.557320 35 H 6.804019 8.074537 8.405271 7.547483 6.171944 36 H 2.933087 4.252953 5.274953 5.285589 4.288877 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265564 9.061625 8.690713 7.419067 6.433219 42 H 11.932226 12.932253 12.766459 11.558669 10.435723 43 H 11.063355 12.226200 12.334885 11.287924 10.022113 44 H 7.104911 8.264789 8.581042 7.804148 6.566962 45 H 5.426143 6.531040 6.836350 6.118670 4.925827 46 H 6.444850 7.430747 7.308459 6.149030 4.919356 47 H 6.777243 7.931297 8.083846 7.115983 5.805087 48 H 7.833632 8.935938 8.936113 7.822005 6.540066 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495047 7.264915 7.268801 33 H 3.144002 3.636075 4.050613 4.069368 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343094 9.152532 10.522677 11.167971 10.523661 38 H 10.065115 10.645779 12.031848 12.861326 12.395020 39 H 8.165870 8.204631 9.489136 10.621776 10.600073 40 H 5.909461 6.141784 7.481213 8.488857 8.328943 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323531 3.655207 4.737289 5.442466 5.225145 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969703 4.928092 0.000000 35 H 2.830112 7.123371 4.804314 3.491885 0.000000 36 H 7.853698 8.695371 8.562208 5.242911 5.204745 37 H 9.145796 8.313531 9.276285 5.649040 6.816197 38 H 11.047812 9.062169 10.901331 7.037905 8.943671 39 H 9.458331 7.363634 9.485167 5.033735 8.086501 40 H 7.138362 6.440960 7.567610 2.774467 5.629784 41 H 3.369232 5.303933 4.179180 3.168277 4.521699 42 H 3.390745 8.052881 4.836591 6.932971 6.062349 43 H 2.135914 8.060529 4.146368 6.558652 4.573265 44 H 2.800121 5.152983 2.699872 3.637906 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016621 46 H 4.248953 7.402225 6.237028 2.666751 3.062500 47 H 4.430938 8.585877 6.843247 3.901286 2.516596 48 H 3.068136 7.892710 5.739317 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315584 0.000000 38 H 4.714744 2.458860 0.000000 39 H 6.299505 4.958349 4.303132 0.000000 40 H 4.759583 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816844 10.106208 7.359014 5.454670 42 H 11.094026 12.251218 13.933179 11.597909 9.507658 43 H 9.722773 11.168842 13.144505 11.562304 9.247855 44 H 6.042579 7.113379 9.072085 8.320267 6.123807 45 H 4.824910 5.522118 7.348631 6.693061 4.614330 46 H 5.813768 6.882158 8.457146 6.374382 4.037629 47 H 5.373996 6.966373 8.862342 7.533031 5.145546 48 H 6.704001 8.113988 9.926098 8.087162 5.701084 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496106 6.397847 6.060036 4.768068 4.402617 47 H 4.898590 6.877921 5.989141 4.920125 4.819583 48 H 3.556894 5.136203 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717000756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000778 -0.000000669 2 9 0.000000013 0.000000016 -0.000000027 3 9 0.000000739 0.000001232 0.000000512 4 8 0.000000135 0.000000320 0.000000131 5 7 -0.000000257 0.000000105 0.000000729 6 7 -0.000000570 0.000000284 0.000000530 7 7 -0.000000473 0.000000576 0.000000980 8 7 0.000000007 -0.000000291 -0.000000303 9 7 -0.000000372 -0.000000386 -0.000000118 10 6 -0.000000703 0.000000383 0.000001117 11 6 -0.000000590 0.000000419 0.000000690 12 6 -0.000000285 0.000000090 0.000000272 13 6 0.000000140 -0.000000012 0.000000056 14 6 0.000000221 -0.000000119 -0.000000303 15 6 0.000000591 0.000000011 -0.000000518 16 6 0.000000100 -0.000000410 -0.000000303 17 6 -0.000000236 -0.000000870 -0.000000564 18 6 -0.000000083 -0.000000510 -0.000000635 19 6 -0.000000378 -0.000000363 -0.000000224 20 6 -0.000000191 -0.000000531 -0.000000412 21 6 -0.000000355 -0.000000855 -0.000000227 22 6 -0.000000371 -0.000000797 -0.000000377 23 6 -0.000000224 -0.000000489 -0.000000213 24 6 -0.000000013 -0.000000231 0.000000007 25 6 0.000000070 -0.000000247 -0.000000274 26 6 0.000000252 0.000000373 0.000000167 27 6 0.000000485 0.000000688 0.000000237 28 6 0.000000637 0.000000919 0.000000284 29 6 0.000000555 0.000000833 0.000000338 30 6 0.000000393 0.000000528 0.000000134 31 6 0.000000231 0.000000297 0.000000048 32 1 -0.000000696 0.000000554 0.000001136 33 1 -0.000000409 0.000000422 0.000000685 34 1 0.000000111 0.000000150 -0.000000012 35 1 0.000000150 -0.000000244 -0.000000362 36 1 -0.000000388 -0.000001087 -0.000000725 37 1 -0.000000574 -0.000001036 -0.000000499 38 1 -0.000000630 -0.000000964 -0.000000433 39 1 0.000000076 0.000000053 -0.000000086 40 1 0.000000185 -0.000000037 -0.000000200 41 1 0.000000486 0.000000758 0.000000311 42 1 0.000000677 0.000001020 0.000000386 43 1 0.000000346 0.000000445 0.000000125 44 1 -0.000000356 -0.000000127 0.000000189 45 1 -0.000000384 -0.000000224 0.000000095 46 1 0.000000669 0.000000143 -0.000000447 47 1 0.000000671 -0.000000182 -0.000000754 48 1 0.000000713 0.000000171 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000037 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 3.32D-11 DEPred=-7.46D-12 R=-4.45D+00 Trust test=-4.45D+00 RLast= 6.28D-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 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.22158142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.211391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976554 6.690075 2 9 0 -2.017276 10.804810 2.789889 3 9 0 2.371007 9.380265 -0.060162 4 8 0 1.086109 8.435269 4.457241 5 7 0 1.114045 11.201010 5.099611 6 7 0 2.097951 10.929540 5.983441 7 7 0 2.721445 12.601889 4.591105 8 7 0 -0.484289 7.381164 6.490652 9 7 0 3.759697 4.203464 11.983766 10 6 0 3.035330 11.794264 5.636918 11 6 0 1.504562 12.195383 4.278942 12 6 0 -0.112842 10.439035 5.104448 13 6 0 -0.055273 9.197291 4.171210 14 6 0 -1.348776 8.336836 4.372335 15 6 0 -1.355696 7.109377 3.451680 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181135 7.280765 8.049666 18 6 0 -0.860609 7.035203 7.770818 19 6 0 2.978836 4.687723 11.271181 20 6 0 0.126609 6.441839 8.683644 21 6 0 -0.106642 6.377019 10.065281 22 6 0 0.822407 5.801220 10.916233 23 6 0 2.016675 5.281580 10.396191 24 6 0 2.265180 5.349625 9.018683 25 6 0 1.326816 5.924793 8.175840 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176782 9.302215 1.959862 28 6 0 1.284507 9.731894 0.645652 29 6 0 0.311468 10.509836 0.036797 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435053 2.095242 32 1 0 3.978306 11.847454 6.164137 33 1 0 0.877839 12.587121 3.489883 34 1 0 0.930477 8.013150 5.323460 35 1 0 -2.212019 8.965314 4.135454 36 1 0 -2.731227 7.072855 8.956076 37 1 0 -1.014820 6.796835 10.485656 38 1 0 0.635261 5.758221 11.983822 39 1 0 3.189868 4.949317 8.616836 40 1 0 1.514959 5.971767 7.109123 41 1 0 1.957076 8.698085 2.405424 42 1 0 0.430825 10.827302 -0.992946 43 1 0 -1.601442 11.471653 0.359181 44 1 0 -0.937896 11.093221 4.816799 45 1 0 -0.267781 10.114802 6.135102 46 1 0 -0.468147 6.498722 3.631729 47 1 0 -2.243991 6.499175 3.635061 48 1 0 -1.360449 7.415303 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435530 3.911133 5.614119 2.839497 0.000000 6 N 5.901501 5.210511 6.244994 3.094269 1.350156 7 N 7.622778 5.378601 5.668859 4.478054 2.191980 8 N 2.556527 5.269445 7.420397 2.777058 4.368168 9 N 9.351333 12.707422 13.182714 9.039073 10.166450 10 C 7.187359 5.883317 6.222977 4.058811 2.081342 11 C 6.600516 4.068699 5.244372 3.787525 1.347138 12 C 4.086395 3.019577 5.827838 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717668 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333324 9.534108 4.991321 5.910106 18 C 2.544038 6.352752 8.790159 4.090194 5.328090 19 C 8.191613 11.589315 12.279608 8.003519 9.164531 20 C 3.984008 7.639902 9.493462 4.770418 6.039042 21 C 4.701755 8.728527 10.848172 6.091729 7.029854 22 C 6.076025 9.956766 11.648561 6.980425 7.942032 23 C 6.766864 10.229108 11.236552 6.788434 7.994257 24 C 6.296976 9.321821 9.933916 5.631888 7.136031 25 C 4.981519 8.000374 8.992350 4.493152 6.111213 26 C 5.262798 2.376571 3.625742 2.356061 3.029709 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030981 4.693093 29 C 7.835979 3.617952 2.350964 4.944109 5.172421 30 C 6.920047 2.344263 3.608636 4.795567 4.737573 31 C 5.599679 1.355821 4.067471 3.684480 3.704407 32 H 7.964634 6.958423 6.885661 4.787620 3.123314 33 H 6.800502 3.471067 5.011616 4.268141 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200977 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242864 10.613646 6.055390 6.833747 37 H 4.426247 8.734621 11.373312 6.590915 7.275871 38 H 6.774120 10.818152 12.696046 8.001205 8.788944 39 H 7.122381 9.764961 9.777225 5.820644 7.467501 40 H 4.923667 7.381787 7.984318 3.644892 5.616391 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142125 43 H 7.358563 2.554592 4.508891 5.765124 5.469808 44 H 4.161951 2.314434 6.137411 3.360147 2.074142 45 H 3.484489 3.837615 6.773776 2.732959 2.039983 46 H 4.214180 4.653052 5.476691 2.616753 5.173927 47 H 3.468722 4.393656 6.576744 3.938782 5.960585 48 H 4.611238 3.474209 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417714 6.414124 0.000000 9 N 9.165446 11.236679 7.634363 0.000000 10 C 1.321554 1.358127 5.708944 9.921060 0.000000 11 C 2.204493 1.320416 5.658966 11.327874 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468596 13 C 3.304730 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173101 10.363787 6.782665 16 C 4.688477 6.419888 1.304078 8.895240 5.961912 17 C 5.991112 8.019433 2.306489 7.761470 7.307841 18 C 5.207077 7.343683 1.378452 6.864030 6.510033 19 C 8.227784 10.359716 6.488553 1.162767 9.069236 20 C 5.596136 7.837619 2.462670 5.394484 6.811141 21 C 6.499777 8.758636 3.732144 4.832546 7.670003 22 C 7.229047 9.479594 4.877442 3.510003 8.287628 23 C 7.167874 9.369240 5.090806 2.592461 8.130399 24 C 6.354220 8.509229 4.251785 3.512689 7.318664 25 C 5.518039 7.705773 2.870710 4.835513 6.619354 26 C 4.054987 4.392935 4.434673 11.366150 4.686272 27 C 4.436883 4.494138 5.194002 11.538950 4.815106 28 C 5.530646 5.086086 6.543593 12.854686 5.677279 29 C 6.223363 5.561150 7.216236 13.942406 6.358501 30 C 5.958092 5.475225 6.695391 13.809964 6.260969 31 C 4.942632 4.912751 5.369342 12.587753 5.475562 32 H 2.100226 2.150186 6.322113 9.609707 1.081661 33 H 3.233278 2.147509 6.161331 12.277494 3.145338 34 H 3.209969 4.980004 1.939925 8.177890 4.338835 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857955 8.908133 3.349940 7.715725 8.158535 37 H 6.858464 9.077669 4.072218 5.636126 8.055326 38 H 8.055220 10.287868 5.836288 3.489895 9.081703 39 H 6.624962 8.659550 4.892236 3.495314 7.467067 40 H 5.117279 7.194063 2.523074 5.650476 6.195191 41 H 4.219176 4.538849 4.937979 10.732927 4.603424 42 H 7.173544 6.291083 8.289604 14.944955 7.188432 43 H 6.753643 6.154183 7.454869 14.720712 7.032655 44 H 3.256411 3.964567 4.097183 10.995524 4.117108 45 H 2.506689 4.183898 2.765153 9.239663 3.738893 46 H 5.634497 6.952881 2.992057 9.638433 6.658671 47 H 6.632909 7.925447 3.468264 10.536386 7.740584 48 H 6.093634 6.953548 4.180967 11.328255 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969399 2.523560 1.504088 2.481460 17 C 7.208065 4.788195 4.820248 3.915466 4.674634 18 C 6.664434 4.388023 4.275555 3.671817 4.348053 19 C 10.364838 8.981351 8.941567 8.924031 9.262677 20 C 7.375867 5.370805 5.290337 4.935095 5.478712 21 C 8.362480 6.411698 6.534268 6.147635 6.770244 22 C 9.241444 7.494055 7.602563 7.346155 7.885110 23 C 9.245738 7.690040 7.640429 7.546369 7.933471 24 C 8.361106 6.846774 6.609617 6.600959 6.870152 25 C 7.384965 5.646631 5.353175 5.238644 5.560288 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722363 3.583840 2.533580 3.623593 3.667084 28 C 4.395225 4.725833 3.809248 4.771639 4.660693 29 C 4.718085 5.085876 4.353233 5.125937 5.099410 30 C 4.397961 4.398237 3.851349 4.424174 4.640328 31 C 3.703087 3.113825 2.564708 3.126884 3.618819 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581319 4.878674 5.915726 34 H 4.348754 2.649792 1.923947 2.490864 3.089814 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127594 5.746490 5.879533 4.951717 5.673781 37 H 8.603192 6.560227 6.823134 6.313147 7.049163 38 H 10.077595 8.354368 8.563934 8.277705 8.864930 39 H 8.611798 7.306283 6.952685 7.077455 7.211577 40 H 6.836917 5.159936 4.636914 4.613517 4.786618 41 H 3.993235 3.821021 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063771 43 H 5.053273 5.079350 4.700523 5.098659 5.352886 44 H 2.733066 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309392 6.772738 27 C 4.874934 7.242071 6.561822 10.547114 7.381996 28 C 6.129810 8.534527 7.914648 11.883447 8.762107 29 C 6.579098 8.991443 8.559317 12.931483 9.557758 30 C 5.873345 8.218715 7.969339 12.748239 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773931 32 H 6.741472 7.896112 7.011011 8.851136 7.099588 33 H 5.736691 7.635860 7.223046 11.285535 8.081088 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584178 2.162436 38 H 6.867831 5.072259 4.649486 2.673231 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284264 9.784103 6.917898 42 H 7.643608 10.058285 9.635941 13.949753 10.628322 43 H 6.517762 8.777423 8.669676 13.640836 9.878354 44 H 3.392251 5.150912 5.019931 9.901023 6.141743 45 H 2.548464 3.918960 3.537080 8.146964 4.487902 46 H 2.767501 4.802509 4.192123 8.574534 5.087123 47 H 2.691465 4.483701 4.393809 9.427068 5.577744 48 H 3.436175 5.707915 5.404758 10.243033 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043743 9.087573 9.047079 7.939978 6.727487 27 C 8.712163 9.622845 9.383101 8.162998 7.075866 28 C 10.095539 11.006752 10.743109 9.501245 8.437983 29 C 10.854745 11.865675 11.728573 10.541302 9.396679 30 C 10.334811 11.445422 11.470922 10.378057 9.144915 31 C 8.979961 10.114080 10.200401 9.159568 7.895174 32 H 7.863294 8.312585 8.054128 7.301029 6.793767 33 H 9.097826 10.059931 10.117557 9.212692 8.157597 34 H 5.122247 6.015266 5.862926 4.746628 3.557302 35 H 6.804023 8.074540 8.405270 7.547479 6.171940 36 H 2.933082 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265573 9.061632 8.690709 7.419051 6.433202 42 H 11.932237 12.932261 12.766456 11.558655 10.435710 43 H 11.063368 12.226210 12.334883 11.287913 10.022101 44 H 7.104936 8.264807 8.581041 7.804128 6.566942 45 H 5.426168 6.531058 6.836348 6.118648 4.925803 46 H 6.444850 7.430749 7.308469 6.149046 4.919373 47 H 6.777235 7.931293 8.083854 7.116001 5.805106 48 H 7.833633 8.935940 8.936121 7.822017 6.540077 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657093 6.495061 7.264930 7.268814 33 H 3.143994 3.636060 4.050598 4.069359 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302310 8.318028 9.605195 10.031170 9.213576 37 H 8.343117 9.152552 10.522698 11.167993 10.523684 38 H 10.065130 10.645794 12.031862 12.861341 12.395035 39 H 8.165847 8.204605 9.489111 10.621752 10.600051 40 H 5.909433 6.141754 7.481185 8.488831 8.328919 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323527 3.655203 4.737284 5.442460 5.225140 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238957 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969697 4.928081 0.000000 35 H 2.830114 7.123370 4.804317 3.491884 0.000000 36 H 7.853704 8.695376 8.562228 5.242913 5.204745 37 H 9.145819 8.313578 9.276336 5.649060 6.816205 38 H 11.047828 9.062198 10.901363 7.037918 8.943675 39 H 9.458309 7.363536 9.485103 5.033711 8.086495 40 H 7.138338 6.440867 7.567545 2.774430 5.629778 41 H 3.369232 5.303944 4.179163 3.168276 4.521699 42 H 3.390745 8.052897 4.836583 6.932970 6.062352 43 H 2.135914 8.060541 4.146371 6.558652 4.573268 44 H 2.800120 5.152982 2.699877 3.637906 2.572083 45 H 4.103607 4.586085 3.797629 2.551769 3.016616 46 H 4.248949 7.402227 6.237018 2.666757 3.062500 47 H 4.430937 8.585877 6.843244 3.901289 2.516597 48 H 3.068132 7.892716 5.739310 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315568 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299011 4.958040 2.474656 0.000000 41 H 8.217822 8.816863 10.106222 7.358987 5.454638 42 H 11.094029 12.251239 13.933193 11.597885 9.507633 43 H 9.722780 11.168865 13.144521 11.562283 9.247834 44 H 6.042598 7.113423 9.072114 8.320233 6.123768 45 H 4.824925 5.522164 7.348660 6.693025 4.614284 46 H 5.813762 6.882153 8.457145 6.374403 4.037656 47 H 5.373984 6.966356 8.862331 7.533058 5.145578 48 H 6.703994 8.113985 9.926098 8.087177 5.701101 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496102 6.397841 6.060031 4.768069 4.402619 47 H 4.898590 6.877919 5.989140 4.920127 4.819582 48 H 3.556896 5.136200 4.548392 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718014613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000014 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2377 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3049 2479. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000089 -0.000000781 -0.000000637 2 9 0.000000089 -0.000000030 -0.000000068 3 9 0.000000831 0.000001213 0.000000442 4 8 0.000000232 0.000000260 0.000000092 5 7 -0.000000559 0.000000325 0.000000325 6 7 -0.000000473 0.000000163 0.000000844 7 7 -0.000000746 0.000000549 0.000001069 8 7 0.000000057 -0.000000331 -0.000000311 9 7 -0.000000260 -0.000000439 -0.000000030 10 6 -0.000000508 0.000000526 0.000000820 11 6 -0.000000316 0.000000375 0.000000858 12 6 -0.000000298 -0.000000153 0.000000176 13 6 0.000000054 0.000000281 0.000000010 14 6 0.000000220 -0.000000133 -0.000000323 15 6 0.000000597 0.000000000 -0.000000503 16 6 -0.000000029 -0.000000324 -0.000000535 17 6 -0.000000174 -0.000000842 -0.000000670 18 6 -0.000000172 -0.000000647 -0.000000194 19 6 -0.000000354 -0.000000416 -0.000000185 20 6 -0.000000153 -0.000000542 -0.000000335 21 6 -0.000000436 -0.000000732 -0.000000571 22 6 -0.000000445 -0.000000748 -0.000000324 23 6 -0.000000223 -0.000000481 -0.000000191 24 6 -0.000000081 -0.000000187 -0.000000268 25 6 -0.000000047 -0.000000257 -0.000000176 26 6 0.000000283 0.000000379 0.000000082 27 6 0.000000419 0.000000704 0.000000294 28 6 0.000000566 0.000000910 0.000000429 29 6 0.000000574 0.000000849 0.000000264 30 6 0.000000350 0.000000518 0.000000210 31 6 0.000000217 0.000000302 0.000000139 32 1 -0.000000727 0.000000532 0.000001135 33 1 -0.000000356 0.000000374 0.000000786 34 1 0.000000119 0.000000106 0.000000063 35 1 0.000000144 -0.000000261 -0.000000362 36 1 -0.000000279 -0.000001096 -0.000000769 37 1 -0.000000518 -0.000001003 -0.000000496 38 1 -0.000000603 -0.000000946 -0.000000340 39 1 0.000000109 -0.000000006 -0.000000062 40 1 0.000000164 -0.000000054 -0.000000200 41 1 0.000000489 0.000000775 0.000000290 42 1 0.000000687 0.000001021 0.000000362 43 1 0.000000331 0.000000447 0.000000133 44 1 -0.000000336 -0.000000133 0.000000173 45 1 -0.000000415 -0.000000203 0.000000202 46 1 0.000000675 0.000000139 -0.000000455 47 1 0.000000670 -0.000000174 -0.000000749 48 1 0.000000723 0.000000173 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000485 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 0.000000041 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= -1.73D-11 DEPred=-9.21D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.11092412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.392227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017278 10.804800 2.789888 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201018 5.099612 6 7 0 2.097948 10.929550 5.983433 7 7 0 2.721416 12.601918 4.591106 8 7 0 -0.484287 7.381154 6.490649 9 7 0 3.759685 4.203438 11.983765 10 6 0 3.035316 11.794286 5.636910 11 6 0 1.504535 12.195402 4.278948 12 6 0 -0.112847 10.439031 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355678 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978826 4.687702 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106620 6.377062 10.065286 22 6 0 0.822426 5.801257 10.916238 23 6 0 2.016668 5.281566 10.396190 24 6 0 2.265153 5.349565 9.018676 25 6 0 1.326792 5.924739 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865456 0.782489 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978295 11.847481 6.164122 33 1 0 0.877802 12.587140 3.489896 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072874 8.956081 37 1 0 -1.014777 6.796920 10.485664 38 1 0 0.635298 5.758295 11.983832 39 1 0 3.189822 4.949217 8.616824 40 1 0 1.514919 5.971679 7.109112 41 1 0 1.957086 8.698097 2.405428 42 1 0 0.430831 10.827309 -0.992942 43 1 0 -1.601443 11.471647 0.359181 44 1 0 -0.937907 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468127 6.498716 3.631734 47 1 0 -2.243972 6.499161 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911128 5.614116 2.839501 0.000000 6 N 5.901492 5.210506 6.244979 3.094266 1.350156 7 N 7.622760 5.378591 5.668858 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368177 9 N 9.351331 12.707425 13.182721 9.039077 10.166472 10 C 7.187347 5.883309 6.222963 4.058814 2.081342 11 C 6.600495 4.068690 5.244380 3.787537 1.347137 12 C 4.086377 3.019576 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991319 5.910094 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589317 12.279614 8.003523 9.164551 20 C 3.984007 7.639900 9.493465 4.770419 6.039048 21 C 4.701756 8.728511 10.848162 6.091715 7.029827 22 C 6.076025 9.956753 11.648553 6.980415 7.942015 23 C 6.766863 10.229109 11.236557 6.788438 7.994273 24 C 6.296973 9.321835 9.933936 5.631908 7.136081 25 C 4.981516 8.000388 8.992370 4.493175 6.111262 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964626 6.958415 6.885641 4.787620 3.123314 33 H 6.800477 3.471057 5.011638 4.268156 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242854 10.613647 6.055387 6.833732 37 H 4.426248 8.734591 11.373288 6.590888 7.275814 38 H 6.774122 10.818132 12.696030 8.001187 8.788908 39 H 7.122379 9.764985 9.777258 5.820677 7.467577 40 H 4.923662 7.381813 7.984353 3.644938 5.616474 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161925 2.314435 6.137413 3.360147 2.074141 45 H 3.484471 3.837618 6.773775 2.732958 2.039984 46 H 4.214191 4.653056 5.476698 2.616750 5.173928 47 H 3.468741 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165475 11.236719 7.634362 0.000000 10 C 1.321554 1.358127 5.708959 9.921101 0.000000 11 C 2.204493 1.320416 5.658976 11.327903 2.085245 12 C 2.429163 3.602034 3.377888 10.060024 3.468597 13 C 3.304727 4.413364 2.976945 10.026387 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173095 10.363776 6.782664 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991107 8.019422 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378452 6.864029 6.510040 19 C 8.227812 10.359752 6.488553 1.162767 9.069274 20 C 5.596149 7.837633 2.462670 5.394483 6.811158 21 C 6.499754 8.758611 3.732140 4.832547 7.669981 22 C 7.229033 9.479581 4.877440 3.510003 8.287617 23 C 7.167898 9.369270 5.090806 2.592461 8.130432 24 C 6.354282 8.509299 4.251787 3.512689 7.318738 25 C 5.518101 7.705840 2.870714 4.835512 6.619424 26 C 4.054978 4.392933 4.434675 11.366155 4.686264 27 C 4.436870 4.494138 5.194004 11.538956 4.815096 28 C 5.530632 5.086083 6.543594 12.854692 5.677265 29 C 6.223350 5.561143 7.216237 13.942411 6.358486 30 C 5.958081 5.475215 6.695392 13.809969 6.260956 31 C 4.942624 4.912743 5.369342 12.587758 5.475551 32 H 2.100226 2.150186 6.322130 9.609756 1.081661 33 H 3.233278 2.147509 6.161338 12.277520 3.145338 34 H 3.209973 4.980018 1.939928 8.177893 4.338844 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857947 8.908117 3.349940 7.715721 8.158526 37 H 6.858409 9.077607 4.072210 5.636127 8.055268 38 H 8.055186 10.287831 5.836283 3.489896 9.081668 39 H 6.625053 8.659656 4.892241 3.495313 7.467177 40 H 5.117378 7.194168 2.523081 5.650477 6.195300 41 H 4.219163 4.538855 4.937982 10.732933 4.603416 42 H 7.173531 6.291074 8.289605 14.944961 7.188416 43 H 6.753634 6.154170 7.454869 14.720716 7.032642 44 H 3.256413 3.964565 4.097182 10.995530 4.117109 45 H 2.506692 4.183898 2.765156 9.239669 3.738896 46 H 5.634493 6.952888 2.992048 9.638418 6.658671 47 H 6.632909 7.925449 3.468258 10.536373 7.740584 48 H 6.093628 6.953548 4.180961 11.328244 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364864 8.981358 8.941572 8.924030 9.262667 20 C 7.375875 5.370804 5.290337 4.935094 5.478708 21 C 8.362452 6.411672 6.534253 6.147630 6.770245 22 C 9.241428 7.494036 7.602552 7.346150 7.885109 23 C 9.245759 7.690046 7.640432 7.546368 7.933462 24 C 8.361163 6.846804 6.609635 6.600961 6.870137 25 C 7.385020 5.646662 5.353195 5.238648 5.560272 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626674 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348767 2.649793 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127574 5.746472 5.879527 4.951718 5.673790 37 H 8.603131 6.560176 6.823105 6.313137 7.049169 38 H 10.077557 8.354335 8.563915 8.277699 8.864932 39 H 8.611885 7.306330 6.952714 7.077460 7.211557 40 H 6.837006 5.159993 4.636952 4.613524 4.786594 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063774 43 H 5.053265 5.079349 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248511 5.761993 10.309396 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748243 9.103310 31 C 4.531326 6.856551 6.616182 11.505549 7.773930 32 H 6.741478 7.896110 7.011022 8.851181 7.099610 33 H 5.736688 7.635841 7.223042 11.285558 8.081093 34 H 2.449662 4.201275 3.186523 7.115454 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949758 10.628323 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392242 5.150890 5.019920 9.901027 6.141738 45 H 2.548462 3.918943 3.537074 8.146970 4.487900 46 H 2.767501 4.802515 4.192120 8.574521 5.087115 47 H 2.691467 4.483713 4.393810 9.427057 5.577740 48 H 3.436175 5.707921 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095527 11.006742 10.743113 9.501264 8.438001 29 C 10.854732 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470924 10.378073 9.144931 31 C 8.979946 10.114069 10.200403 9.159584 7.895190 32 H 7.863275 8.312577 8.054168 7.301113 6.793844 33 H 9.097797 10.059912 10.117575 9.212744 8.157646 34 H 5.122234 6.015257 5.862930 4.746646 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061624 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435726 43 H 11.063353 12.226198 12.334885 11.287927 10.022116 44 H 7.104906 8.264785 8.581043 7.804153 6.566967 45 H 5.426138 6.531036 6.836351 6.118675 4.925833 46 H 6.444849 7.430746 7.308456 6.149025 4.919352 47 H 6.777244 7.931297 8.083844 7.115978 5.805082 48 H 7.833632 8.935937 8.936111 7.822002 6.540063 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657079 6.495043 7.264911 7.268798 33 H 3.144004 3.636079 4.050617 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213570 37 H 8.343089 9.152527 10.522672 11.167967 10.523656 38 H 10.065111 10.645776 12.031845 12.861323 12.395016 39 H 8.165876 8.204637 9.489142 10.621782 10.600078 40 H 5.909468 6.141791 7.481219 8.488863 8.328949 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969705 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695370 8.562204 5.242911 5.204746 37 H 9.145791 8.313522 9.276274 5.649035 6.816195 38 H 11.047808 9.062165 10.901325 7.037902 8.943670 39 H 9.458337 7.363660 9.485183 5.033741 8.086502 40 H 7.138368 6.440984 7.567626 2.774476 5.629786 41 H 3.369232 5.303931 4.179184 3.168277 4.521699 42 H 3.390745 8.052877 4.836593 6.932971 6.062349 43 H 2.135914 8.060525 4.146367 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637906 2.572081 45 H 4.103608 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402225 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516596 48 H 3.068137 7.892709 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816839 10.106205 7.359021 5.454678 42 H 11.094026 12.251213 13.933176 11.597914 9.507664 43 H 9.722772 11.168836 13.144501 11.562309 9.247861 44 H 6.042574 7.113369 9.072079 8.320275 6.123816 45 H 4.824907 5.522108 7.348625 6.693070 4.614341 46 H 5.813770 6.882159 8.457146 6.374376 4.037623 47 H 5.373999 6.966377 8.862344 7.533024 5.145538 48 H 6.704003 8.113988 9.926097 8.087158 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920125 4.819583 48 H 3.556893 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716489814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000016 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000063 -0.000000799 -0.000000634 2 9 0.000000007 0.000000019 -0.000000026 3 9 0.000000733 0.000001234 0.000000517 4 8 0.000000146 0.000000333 0.000000109 5 7 -0.000000368 0.000000069 0.000000718 6 7 -0.000000548 0.000000245 0.000000551 7 7 -0.000000457 0.000000474 0.000001074 8 7 0.000000097 -0.000000308 -0.000000334 9 7 -0.000000386 -0.000000377 -0.000000130 10 6 -0.000000665 0.000000537 0.000001023 11 6 -0.000000498 0.000000462 0.000000693 12 6 -0.000000284 0.000000117 0.000000262 13 6 0.000000143 -0.000000061 0.000000044 14 6 0.000000232 -0.000000118 -0.000000308 15 6 0.000000572 0.000000025 -0.000000517 16 6 0.000000006 -0.000000382 -0.000000322 17 6 -0.000000274 -0.000000859 -0.000000584 18 6 -0.000000139 -0.000000513 -0.000000566 19 6 -0.000000264 -0.000000430 -0.000000123 20 6 -0.000000177 -0.000000537 -0.000000403 21 6 -0.000000377 -0.000000848 -0.000000253 22 6 -0.000000475 -0.000000751 -0.000000350 23 6 -0.000000241 -0.000000483 -0.000000237 24 6 0.000000015 -0.000000233 -0.000000072 25 6 0.000000029 -0.000000213 -0.000000292 26 6 0.000000240 0.000000388 0.000000158 27 6 0.000000474 0.000000692 0.000000245 28 6 0.000000649 0.000000920 0.000000268 29 6 0.000000553 0.000000831 0.000000346 30 6 0.000000392 0.000000526 0.000000142 31 6 0.000000248 0.000000285 0.000000044 32 1 -0.000000728 0.000000535 0.000001133 33 1 -0.000000437 0.000000422 0.000000670 34 1 0.000000102 0.000000144 -0.000000001 35 1 0.000000159 -0.000000243 -0.000000358 36 1 -0.000000379 -0.000001075 -0.000000748 37 1 -0.000000554 -0.000001041 -0.000000497 38 1 -0.000000620 -0.000000964 -0.000000404 39 1 0.000000102 0.000000033 -0.000000091 40 1 0.000000193 -0.000000048 -0.000000204 41 1 0.000000488 0.000000753 0.000000315 42 1 0.000000678 0.000001021 0.000000384 43 1 0.000000346 0.000000447 0.000000120 44 1 -0.000000362 -0.000000122 0.000000198 45 1 -0.000000380 -0.000000234 0.000000114 46 1 0.000000681 0.000000135 -0.000000442 47 1 0.000000678 -0.000000180 -0.000000755 48 1 0.000000712 0.000000170 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001234 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000031 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.41D-11 DEPred=-1.39D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.67777643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 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2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 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D84 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000021 0.000004 NO Predicted change in Energy=-7.209225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371011 9.380271 -0.060161 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114042 11.201011 5.099612 6 7 0 2.097950 10.929542 5.983440 7 7 0 2.721438 12.601896 4.591106 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759694 4.203458 11.983766 10 6 0 3.035326 11.794270 5.636917 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372334 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280769 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978834 4.687718 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106636 6.377031 10.065282 22 6 0 0.822413 5.801231 10.916234 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265172 5.349607 9.018681 25 6 0 1.326809 5.924777 8.175838 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959863 28 6 0 1.284509 9.731897 0.645653 29 6 0 0.311470 10.509838 0.036798 30 6 0 -0.808048 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978302 11.847461 6.164135 33 1 0 0.877830 12.587125 3.489886 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212018 8.965310 4.135452 36 1 0 -2.731225 7.072860 8.956077 37 1 0 -1.014807 6.796860 10.485658 38 1 0 0.635273 5.758244 11.983825 39 1 0 3.189855 4.949288 8.616832 40 1 0 1.514948 5.971741 7.109120 41 1 0 1.957079 8.698089 2.405425 42 1 0 0.430827 10.827305 -0.992945 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937899 11.093218 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468142 6.498720 3.631730 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614118 2.839498 0.000000 6 N 5.901498 5.210510 6.244991 3.094268 1.350156 7 N 7.622773 5.378599 5.668858 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368170 9 N 9.351332 12.707422 13.182716 9.039074 10.166455 10 C 7.187355 5.883316 6.222974 4.058812 2.081342 11 C 6.600510 4.068697 5.244373 3.787528 1.347138 12 C 4.086390 3.019577 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256626 17 C 1.715562 6.333322 9.534109 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279609 8.003520 9.164535 20 C 3.984008 7.639902 9.493463 4.770418 6.039043 21 C 4.701755 8.728522 10.848169 6.091725 7.029845 22 C 6.076025 9.956762 11.648559 6.980422 7.942026 23 C 6.766864 10.229108 11.236553 6.788435 7.994260 24 C 6.296975 9.321825 9.933922 5.631894 7.136044 25 C 4.981518 8.000378 8.992356 4.493158 6.111226 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944109 5.172420 30 C 6.920046 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964631 6.958421 6.885657 4.787620 3.123314 33 H 6.800495 3.471065 5.011620 4.268145 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613646 6.055389 6.833742 37 H 4.426247 8.734613 11.373305 6.590907 7.275853 38 H 6.774121 10.818146 12.696041 8.001199 8.788932 39 H 7.122381 9.764968 9.777234 5.820654 7.467522 40 H 4.923665 7.381795 7.984328 3.644905 5.616415 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358561 2.554592 4.508891 5.765124 5.469807 44 H 4.161944 2.314435 6.137411 3.360147 2.074142 45 H 3.484483 3.837616 6.773776 2.732959 2.039983 46 H 4.214183 4.653053 5.476694 2.616752 5.173927 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165452 11.236688 7.634363 0.000000 10 C 1.321554 1.358127 5.708947 9.921069 0.000000 11 C 2.204493 1.320416 5.658968 11.327880 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304730 4.413363 2.976943 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738565 6.934629 3.173100 10.363784 6.782665 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991110 8.019429 2.306489 7.761469 7.307838 18 C 5.207077 7.343683 1.378452 6.864030 6.510034 19 C 8.227790 10.359724 6.488553 1.162767 9.069245 20 C 5.596139 7.837621 2.462670 5.394484 6.811145 21 C 6.499768 8.758627 3.732143 4.832547 7.669994 22 C 7.229041 9.479588 4.877442 3.510003 8.287622 23 C 7.167879 9.369246 5.090806 2.592461 8.130406 24 C 6.354236 8.509247 4.251785 3.512689 7.318684 25 C 5.518056 7.705791 2.870711 4.835513 6.619372 26 C 4.054985 4.392935 4.434673 11.366151 4.686271 27 C 4.436880 4.494138 5.194003 11.538952 4.815104 28 C 5.530643 5.086085 6.543593 12.854687 5.677276 29 C 6.223360 5.561149 7.216237 13.942407 6.358498 30 C 5.958090 5.475223 6.695391 13.809965 6.260967 31 C 4.942630 4.912749 5.369342 12.587754 5.475560 32 H 2.100226 2.150186 6.322117 9.609717 1.081661 33 H 3.233278 2.147509 6.161333 12.277500 3.145338 34 H 3.209970 4.980007 1.939926 8.177890 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908128 3.349940 7.715724 8.158532 37 H 6.858446 9.077649 4.072216 5.636126 8.055307 38 H 8.055208 10.287855 5.836286 3.489895 9.081690 39 H 6.624987 8.659578 4.892237 3.495314 7.467097 40 H 5.117308 7.194092 2.523076 5.650477 6.195221 41 H 4.219173 4.538850 4.937980 10.732928 4.603422 42 H 7.173541 6.291081 8.289605 14.944956 7.188429 43 H 6.753641 6.154180 7.454869 14.720713 7.032653 44 H 3.256411 3.964567 4.097183 10.995525 4.117108 45 H 2.506689 4.183898 2.765153 9.239664 3.738894 46 H 5.634496 6.952883 2.992055 9.638430 6.658671 47 H 6.632909 7.925447 3.468262 10.536383 7.740584 48 H 6.093633 6.953548 4.180966 11.328252 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788191 4.820247 3.915466 4.674636 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364843 8.981352 8.941568 8.924031 9.262675 20 C 7.375869 5.370805 5.290337 4.935095 5.478711 21 C 8.362471 6.411690 6.534263 6.147634 6.770245 22 C 9.241438 7.494049 7.602560 7.346153 7.885110 23 C 9.245742 7.690041 7.640430 7.546369 7.933469 24 C 8.361121 6.846782 6.609622 6.600960 6.870148 25 C 7.384980 5.646640 5.353181 5.238645 5.560284 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127588 5.746484 5.879531 4.951717 5.673784 37 H 8.603173 6.560212 6.823125 6.313144 7.049165 38 H 10.077582 8.354357 8.563928 8.277703 8.864931 39 H 8.611821 7.306296 6.952693 7.077456 7.211572 40 H 6.836942 5.159952 4.636925 4.613519 4.786611 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079350 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547115 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531328 6.856556 6.616184 11.505546 7.773930 32 H 6.741473 7.896110 7.011013 8.851145 7.099592 33 H 5.736690 7.635855 7.223044 11.285540 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878354 44 H 3.392248 5.150906 5.019928 9.901023 6.141742 45 H 2.548463 3.918955 3.537078 8.146965 4.487901 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691465 4.483704 4.393809 9.427066 5.577743 48 H 3.436175 5.707916 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727492 27 C 8.712159 9.622842 9.383102 8.163004 7.075872 28 C 10.095535 11.006749 10.743110 9.501250 8.437988 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445419 11.470922 10.378061 9.144920 31 C 8.979957 10.114076 10.200401 9.159573 7.895179 32 H 7.863286 8.312579 8.054136 7.301051 6.793787 33 H 9.097817 10.059924 10.117561 9.212706 8.157610 34 H 5.122243 6.015263 5.862927 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690710 7.419057 6.433208 42 H 11.932233 12.932258 12.766456 11.558660 10.435714 43 H 11.063363 12.226206 12.334884 11.287917 10.022106 44 H 7.104927 8.264800 8.581041 7.804135 6.566949 45 H 5.426159 6.531051 6.836348 6.118655 4.925811 46 H 6.444850 7.430749 7.308466 6.149041 4.919367 47 H 6.777238 7.931295 8.083851 7.115995 5.805099 48 H 7.833633 8.935939 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657090 6.495058 7.264926 7.268810 33 H 3.143997 3.636064 4.050602 4.069361 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343109 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645788 12.031857 12.861335 12.395029 39 H 8.165855 8.204614 9.489120 10.621761 10.600059 40 H 5.909443 6.141765 7.481195 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655205 4.737286 5.442462 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969699 4.928084 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853702 8.695372 8.562221 5.242912 5.204745 37 H 9.145811 8.313559 9.276318 5.649052 6.816202 38 H 11.047822 9.062185 10.901351 7.037913 8.943674 39 H 9.458317 7.363570 9.485125 5.033720 8.086497 40 H 7.138346 6.440900 7.567567 2.774443 5.629780 41 H 3.369232 5.303941 4.179167 3.168277 4.521699 42 H 3.390745 8.052893 4.836585 6.932970 6.062351 43 H 2.135914 8.060538 4.146370 6.558652 4.573267 44 H 2.800121 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402227 6.237021 2.666755 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516596 48 H 3.068134 7.892715 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816856 10.106216 7.358996 5.454649 42 H 11.094028 12.251231 13.933188 11.597893 9.507642 43 H 9.722777 11.168857 13.144515 11.562290 9.247842 44 H 6.042591 7.113407 9.072104 8.320245 6.123782 45 H 4.824920 5.522147 7.348649 6.693037 4.614301 46 H 5.813764 6.882155 8.457146 6.374396 4.037646 47 H 5.373988 6.966362 8.862336 7.533049 5.145567 48 H 6.703997 8.113987 9.926098 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496103 6.397844 6.060032 4.768068 4.402619 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556896 5.136201 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717657179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2587. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2926 2775. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3049 2479. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000132 -0.000000763 -0.000000662 2 9 0.000000084 -0.000000029 -0.000000064 3 9 0.000000824 0.000001212 0.000000449 4 8 0.000000222 0.000000265 0.000000104 5 7 -0.000000443 0.000000350 0.000000381 6 7 -0.000000479 0.000000176 0.000000809 7 7 -0.000000735 0.000000620 0.000000985 8 7 -0.000000002 -0.000000324 -0.000000275 9 7 -0.000000281 -0.000000430 -0.000000048 10 6 -0.000000577 0.000000405 0.000000929 11 6 -0.000000412 0.000000359 0.000000801 12 6 -0.000000305 -0.000000137 0.000000194 13 6 0.000000062 0.000000262 0.000000033 14 6 0.000000215 -0.000000148 -0.000000319 15 6 0.000000606 -0.000000003 -0.000000501 16 6 0.000000039 -0.000000351 -0.000000476 17 6 -0.000000132 -0.000000849 -0.000000669 18 6 -0.000000117 -0.000000631 -0.000000286 19 6 -0.000000325 -0.000000429 -0.000000160 20 6 -0.000000165 -0.000000532 -0.000000370 21 6 -0.000000407 -0.000000752 -0.000000540 22 6 -0.000000429 -0.000000754 -0.000000323 23 6 -0.000000268 -0.000000453 -0.000000231 24 6 -0.000000084 -0.000000186 -0.000000251 25 6 -0.000000035 -0.000000263 -0.000000172 26 6 0.000000283 0.000000370 0.000000109 27 6 0.000000445 0.000000697 0.000000278 28 6 0.000000561 0.000000919 0.000000412 29 6 0.000000576 0.000000842 0.000000274 30 6 0.000000360 0.000000520 0.000000194 31 6 0.000000198 0.000000318 0.000000121 32 1 -0.000000690 0.000000544 0.000001147 33 1 -0.000000345 0.000000377 0.000000789 34 1 0.000000118 0.000000113 0.000000047 35 1 0.000000138 -0.000000252 -0.000000367 36 1 -0.000000309 -0.000001100 -0.000000741 37 1 -0.000000537 -0.000001008 -0.000000490 38 1 -0.000000604 -0.000000953 -0.000000355 39 1 0.000000101 0.000000005 -0.000000057 40 1 0.000000167 -0.000000053 -0.000000183 41 1 0.000000484 0.000000774 0.000000292 42 1 0.000000685 0.000001020 0.000000367 43 1 0.000000334 0.000000444 0.000000135 44 1 -0.000000338 -0.000000135 0.000000177 45 1 -0.000000408 -0.000000199 0.000000167 46 1 0.000000666 0.000000144 -0.000000456 47 1 0.000000668 -0.000000176 -0.000000750 48 1 0.000000720 0.000000174 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 Search for a local minimum. Step number 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= -9.50D-11 DEPred=-7.21D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.70041838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 0.00000 0.00000 -0.00410 D11 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.519533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976567 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097948 10.929551 5.983432 7 7 0 2.721415 12.601919 4.591106 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759684 4.203436 11.983764 10 6 0 3.035315 11.794288 5.636909 11 6 0 1.504534 12.195402 4.278947 12 6 0 -0.112847 10.439032 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355678 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280779 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978826 4.687700 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377062 10.065286 22 6 0 0.822426 5.801257 10.916238 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265152 5.349563 9.018675 25 6 0 1.326792 5.924737 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865456 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847483 6.164122 33 1 0 0.877801 12.587140 3.489896 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731218 7.072876 8.956082 37 1 0 -1.014775 6.796922 10.485664 38 1 0 0.635299 5.758296 11.983832 39 1 0 3.189821 4.949214 8.616824 40 1 0 1.514918 5.971677 7.109112 41 1 0 1.957087 8.698098 2.405428 42 1 0 0.430831 10.827308 -0.992942 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468127 6.498716 3.631734 47 1 0 -2.243971 6.499161 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911128 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244979 3.094266 1.350156 7 N 7.622759 5.378590 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707425 13.182721 9.039078 10.166474 10 C 7.187347 5.883309 6.222963 4.058814 2.081342 11 C 6.600494 4.068689 5.244379 3.787537 1.347137 12 C 4.086376 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910094 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003524 9.164553 20 C 3.984007 7.639901 9.493465 4.770419 6.039049 21 C 4.701756 8.728511 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648553 6.980415 7.942015 23 C 6.766862 10.229110 11.236557 6.788438 7.994275 24 C 6.296973 9.321836 9.933936 5.631909 7.136083 25 C 4.981516 8.000389 8.992370 4.493175 6.111264 26 C 5.262793 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964625 6.958415 6.885641 4.787621 3.123314 33 H 6.800476 3.471056 5.011637 4.268156 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613647 6.055387 6.833731 37 H 4.426248 8.734591 11.373288 6.590887 7.275814 38 H 6.774122 10.818132 12.696029 8.001186 8.788909 39 H 7.122379 9.764986 9.777258 5.820678 7.467580 40 H 4.923662 7.381814 7.984353 3.644939 5.616477 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161924 2.314435 6.137414 3.360147 2.074141 45 H 3.484470 3.837618 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173929 47 H 3.468741 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414139 0.000000 9 N 9.165477 11.236722 7.634363 0.000000 10 C 1.321554 1.358127 5.708960 9.921104 0.000000 11 C 2.204493 1.320416 5.658977 11.327905 2.085245 12 C 2.429163 3.602034 3.377888 10.060025 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782664 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378452 6.864029 6.510041 19 C 8.227814 10.359755 6.488553 1.162767 9.069277 20 C 5.596150 7.837634 2.462670 5.394483 6.811160 21 C 6.499754 8.758612 3.732140 4.832547 7.669981 22 C 7.229034 9.479581 4.877439 3.510003 8.287618 23 C 7.167900 9.369272 5.090806 2.592461 8.130434 24 C 6.354285 8.509302 4.251787 3.512689 7.318741 25 C 5.518103 7.705842 2.870714 4.835513 6.619427 26 C 4.054978 4.392933 4.434675 11.366155 4.686264 27 C 4.436870 4.494138 5.194004 11.538956 4.815096 28 C 5.530632 5.086083 6.543594 12.854692 5.677265 29 C 6.223350 5.561142 7.216237 13.942412 6.358486 30 C 5.958081 5.475214 6.695392 13.809969 6.260956 31 C 4.942624 4.912742 5.369343 12.587758 5.475551 32 H 2.100226 2.150186 6.322131 9.609759 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908117 3.349940 7.715721 8.158526 37 H 6.858408 9.077606 4.072210 5.636127 8.055267 38 H 8.055186 10.287831 5.836283 3.489896 9.081669 39 H 6.625057 8.659660 4.892241 3.495313 7.467182 40 H 5.117382 7.194171 2.523081 5.650477 6.195303 41 H 4.219164 4.538855 4.937982 10.732933 4.603416 42 H 7.173530 6.291074 8.289605 14.944961 7.188416 43 H 6.753634 6.154170 7.454869 14.720717 7.032642 44 H 3.256413 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738896 46 H 5.634494 6.952888 2.992048 9.638418 6.658672 47 H 6.632909 7.925449 3.468257 10.536373 7.740585 48 H 6.093628 6.953548 4.180961 11.328243 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788179 4.820242 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364866 8.981359 8.941572 8.924030 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411672 6.534253 6.147630 6.770245 22 C 9.241428 7.494036 7.602552 7.346150 7.885108 23 C 9.245761 7.690047 7.640432 7.546368 7.933462 24 C 8.361165 6.846805 6.609636 6.600961 6.870136 25 C 7.385022 5.646663 5.353195 5.238648 5.560272 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878675 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127574 5.746472 5.879527 4.951718 5.673790 37 H 8.603130 6.560176 6.823104 6.313137 7.049169 38 H 10.077557 8.354335 8.563914 8.277699 8.864932 39 H 8.611888 7.306332 6.952715 7.077460 7.211556 40 H 6.837009 5.159995 4.636953 4.613524 4.786593 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741478 7.896110 7.011023 8.851185 7.099611 33 H 5.736688 7.635840 7.223042 11.285559 8.081094 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392242 5.150890 5.019920 9.901028 6.141739 45 H 2.548462 3.918943 3.537074 8.146970 4.487900 46 H 2.767501 4.802515 4.192120 8.574520 5.087115 47 H 2.691467 4.483713 4.393810 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163018 7.075886 28 C 10.095527 11.006742 10.743113 9.501264 8.438002 29 C 10.854732 11.865665 11.728577 10.541320 9.396696 30 C 10.334796 11.445411 11.470925 10.378073 9.144932 31 C 8.979946 10.114069 10.200404 9.159584 7.895191 32 H 7.863276 8.312578 8.054170 7.301116 6.793847 33 H 9.097797 10.059913 10.117577 9.212746 8.157648 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061624 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226198 12.334886 11.287928 10.022116 44 H 7.104906 8.264785 8.581044 7.804154 6.566968 45 H 5.426138 6.531036 6.836352 6.118677 4.925834 46 H 6.444849 7.430745 7.308456 6.149024 4.919351 47 H 6.777244 7.931297 8.083843 7.115977 5.805081 48 H 7.833632 8.935937 8.936111 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657079 6.495043 7.264911 7.268798 33 H 3.144004 3.636078 4.050616 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343089 9.152527 10.522672 11.167966 10.523655 38 H 10.065111 10.645776 12.031845 12.861323 12.395016 39 H 8.165877 8.204638 9.489143 10.621783 10.600079 40 H 5.909469 6.141792 7.481220 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969706 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695370 8.562203 5.242910 5.204745 37 H 9.145790 8.313522 9.276274 5.649035 6.816195 38 H 11.047808 9.062166 10.901325 7.037902 8.943670 39 H 9.458337 7.363665 9.485186 5.033742 8.086503 40 H 7.138369 6.440988 7.567628 2.774478 5.629786 41 H 3.369232 5.303931 4.179184 3.168277 4.521699 42 H 3.390745 8.052877 4.836593 6.932971 6.062349 43 H 2.135914 8.060525 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637906 2.572081 45 H 4.103608 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237030 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516596 48 H 3.068137 7.892709 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816839 10.106205 7.359021 5.454678 42 H 11.094026 12.251212 13.933175 11.597915 9.507664 43 H 9.722772 11.168836 13.144501 11.562310 9.247861 44 H 6.042573 7.113368 9.072079 8.320277 6.123818 45 H 4.824906 5.522108 7.348625 6.693072 4.614342 46 H 5.813770 6.882159 8.457145 6.374375 4.037622 47 H 5.374000 6.966377 8.862343 7.533023 5.145536 48 H 6.704003 8.113988 9.926097 8.087157 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819583 48 H 3.556894 5.136203 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716191868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000065 -0.000000800 -0.000000627 2 9 0.000000020 0.000000013 -0.000000031 3 9 0.000000748 0.000001231 0.000000504 4 8 0.000000157 0.000000321 0.000000113 5 7 -0.000000424 0.000000061 0.000000680 6 7 -0.000000559 0.000000277 0.000000557 7 7 -0.000000444 0.000000489 0.000001088 8 7 0.000000076 -0.000000301 -0.000000348 9 7 -0.000000371 -0.000000383 -0.000000118 10 6 -0.000000633 0.000000540 0.000000988 11 6 -0.000000471 0.000000429 0.000000754 12 6 -0.000000268 0.000000083 0.000000246 13 6 0.000000129 -0.000000010 0.000000033 14 6 0.000000226 -0.000000120 -0.000000311 15 6 0.000000578 0.000000025 -0.000000511 16 6 0.000000021 -0.000000383 -0.000000356 17 6 -0.000000275 -0.000000861 -0.000000582 18 6 -0.000000144 -0.000000528 -0.000000521 19 6 -0.000000277 -0.000000428 -0.000000133 20 6 -0.000000174 -0.000000543 -0.000000378 21 6 -0.000000388 -0.000000831 -0.000000304 22 6 -0.000000478 -0.000000750 -0.000000343 23 6 -0.000000232 -0.000000486 -0.000000223 24 6 0.000000009 -0.000000229 -0.000000102 25 6 0.000000012 -0.000000212 -0.000000279 26 6 0.000000243 0.000000387 0.000000137 27 6 0.000000456 0.000000696 0.000000260 28 6 0.000000642 0.000000915 0.000000290 29 6 0.000000556 0.000000834 0.000000331 30 6 0.000000380 0.000000526 0.000000160 31 6 0.000000253 0.000000279 0.000000059 32 1 -0.000000739 0.000000537 0.000001123 33 1 -0.000000434 0.000000422 0.000000673 34 1 0.000000107 0.000000138 0.000000007 35 1 0.000000158 -0.000000245 -0.000000358 36 1 -0.000000362 -0.000001076 -0.000000757 37 1 -0.000000545 -0.000001039 -0.000000499 38 1 -0.000000617 -0.000000965 -0.000000394 39 1 0.000000107 0.000000031 -0.000000085 40 1 0.000000192 -0.000000045 -0.000000204 41 1 0.000000488 0.000000756 0.000000312 42 1 0.000000680 0.000001022 0.000000377 43 1 0.000000343 0.000000448 0.000000121 44 1 -0.000000362 -0.000000122 0.000000195 45 1 -0.000000387 -0.000000231 0.000000125 46 1 0.000000679 0.000000137 -0.000000445 47 1 0.000000676 -0.000000180 -0.000000755 48 1 0.000000712 0.000000171 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000484 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 0.000000026 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= 6.28D-11 DEPred=-7.52D-12 R=-8.35D+00 Trust test=-8.35D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.20089889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.408406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097949 10.929543 5.983440 7 7 0 2.721435 12.601899 4.591107 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759693 4.203455 11.983766 10 6 0 3.035324 11.794272 5.636917 11 6 0 1.504552 12.195389 4.278945 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181133 7.280770 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978833 4.687716 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377037 10.065283 22 6 0 0.822415 5.801236 10.916235 23 6 0 2.016673 5.281575 10.396191 24 6 0 2.265169 5.349601 9.018680 25 6 0 1.326806 5.924771 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311471 10.509839 0.036798 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435052 2.095241 32 1 0 3.978300 11.847464 6.164135 33 1 0 0.877826 12.587127 3.489887 34 1 0 0.930479 8.013149 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731224 7.072863 8.956078 37 1 0 -1.014802 6.796870 10.485659 38 1 0 0.635277 5.758253 11.983826 39 1 0 3.189850 4.949276 8.616830 40 1 0 1.514943 5.971731 7.109118 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937900 11.093217 4.816800 45 1 0 -0.267782 10.114799 6.135102 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243984 6.499169 3.635059 48 1 0 -1.360441 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435523 3.911132 5.614118 2.839498 0.000000 6 N 5.901496 5.210510 6.244990 3.094268 1.350156 7 N 7.622770 5.378598 5.668859 4.478058 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182716 9.039074 10.166457 10 C 7.187353 5.883315 6.222973 4.058813 2.081342 11 C 6.600507 4.068696 5.244374 3.787529 1.347138 12 C 4.086388 3.019577 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534109 4.991320 5.910101 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279610 8.003520 9.164537 20 C 3.984008 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728521 10.848168 6.091724 7.029842 22 C 6.076025 9.956760 11.648558 6.980421 7.942023 23 C 6.766863 10.229109 11.236554 6.788435 7.994262 24 C 6.296975 9.321827 9.933924 5.631896 7.136050 25 C 4.981517 8.000380 8.992358 4.493161 6.111232 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944110 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964629 6.958421 6.885656 4.787621 3.123314 33 H 6.800493 3.471064 5.011622 4.268146 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833740 37 H 4.426247 8.734609 11.373302 6.590904 7.275846 38 H 6.774121 10.818144 12.696039 8.001197 8.788928 39 H 7.122380 9.764971 9.777238 5.820657 7.467531 40 H 4.923665 7.381798 7.984332 3.644911 5.616424 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469806 44 H 4.161941 2.314435 6.137412 3.360147 2.074142 45 H 3.484481 3.837616 6.773776 2.732958 2.039983 46 H 4.214184 4.653053 5.476694 2.616752 5.173928 47 H 3.468729 4.393656 6.576746 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414129 0.000000 9 N 9.165455 11.236692 7.634363 0.000000 10 C 1.321554 1.358126 5.708949 9.921073 0.000000 11 C 2.204493 1.320416 5.658969 11.327883 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468596 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738565 6.934629 3.173099 10.363783 6.782665 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991108 8.019428 2.306489 7.761469 7.307837 18 C 5.207078 7.343683 1.378452 6.864030 6.510034 19 C 8.227793 10.359727 6.488553 1.162767 9.069248 20 C 5.596140 7.837622 2.462670 5.394484 6.811146 21 C 6.499765 8.758624 3.732142 4.832547 7.669991 22 C 7.229038 9.479586 4.877441 3.510003 8.287620 23 C 7.167881 9.369249 5.090806 2.592461 8.130409 24 C 6.354243 8.509255 4.251786 3.512689 7.318692 25 C 5.518063 7.705798 2.870712 4.835513 6.619380 26 C 4.054984 4.392935 4.434674 11.366152 4.686270 27 C 4.436879 4.494138 5.194003 11.538952 4.815104 28 C 5.530642 5.086085 6.543593 12.854688 5.677275 29 C 6.223359 5.561148 7.216237 13.942408 6.358497 30 C 5.958089 5.475222 6.695392 13.809966 6.260966 31 C 4.942630 4.912749 5.369342 12.587755 5.475559 32 H 2.100226 2.150186 6.322119 9.609722 1.081661 33 H 3.233278 2.147509 6.161333 12.277502 3.145338 34 H 3.209971 4.980009 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857949 8.908125 3.349940 7.715724 8.158530 37 H 6.858439 9.077641 4.072215 5.636127 8.055299 38 H 8.055203 10.287849 5.836286 3.489895 9.081685 39 H 6.624998 8.659590 4.892238 3.495314 7.467110 40 H 5.117319 7.194104 2.523077 5.650477 6.195234 41 H 4.219173 4.538851 4.937980 10.732929 4.603422 42 H 7.173540 6.291080 8.289605 14.944957 7.188428 43 H 6.753641 6.154179 7.454869 14.720714 7.032652 44 H 3.256411 3.964567 4.097183 10.995526 4.117108 45 H 2.506689 4.183898 2.765154 9.239665 3.738894 46 H 5.634496 6.952883 2.992054 9.638428 6.658672 47 H 6.632909 7.925448 3.468262 10.536382 7.740584 48 H 6.093633 6.953548 4.180965 11.328251 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364846 8.981353 8.941569 8.924031 9.262673 20 C 7.375869 5.370805 5.290337 4.935095 5.478711 21 C 8.362467 6.411687 6.534262 6.147633 6.770245 22 C 9.241436 7.494047 7.602558 7.346153 7.885110 23 C 9.245744 7.690042 7.640430 7.546369 7.933468 24 C 8.361127 6.846786 6.609624 6.600960 6.870147 25 C 7.384986 5.646643 5.353183 5.238646 5.560282 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722366 3.583840 2.533580 3.623594 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348758 2.649792 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127586 5.746482 5.879530 4.951717 5.673785 37 H 8.603166 6.560206 6.823122 6.313143 7.049166 38 H 10.077577 8.354353 8.563925 8.277702 8.864931 39 H 8.611831 7.306302 6.952696 7.077457 7.211570 40 H 6.836952 5.159959 4.636930 4.613520 4.786609 41 H 3.993239 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053271 5.079350 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741474 7.896109 7.011013 8.851150 7.099594 33 H 5.736690 7.635852 7.223044 11.285542 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640837 9.878353 44 H 3.392247 5.150903 5.019927 9.901024 6.141741 45 H 2.548463 3.918953 3.537077 8.146966 4.487901 46 H 2.767501 4.802511 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939985 6.727494 27 C 8.712157 9.622841 9.383102 8.163006 7.075874 28 C 10.095534 11.006748 10.743110 9.501253 8.437990 29 C 10.854739 11.865671 11.728575 10.541309 9.396686 30 C 10.334805 11.445417 11.470923 10.378063 9.144922 31 C 8.979955 10.114075 10.200402 9.159574 7.895181 32 H 7.863283 8.312577 8.054140 7.301060 6.793796 33 H 9.097813 10.059922 10.117563 9.212711 8.157616 34 H 5.122242 6.015262 5.862927 4.746635 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419059 6.433211 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287919 10.022107 44 H 7.104923 8.264798 8.581042 7.804138 6.566952 45 H 5.426155 6.531048 6.836349 6.118658 4.925815 46 H 6.444850 7.430748 7.308465 6.149038 4.919365 47 H 6.777239 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822011 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495057 7.264925 7.268809 33 H 3.143997 3.636065 4.050603 4.069362 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395027 39 H 8.165859 8.204618 9.489123 10.621764 10.600062 40 H 5.909448 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930582 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969700 4.928085 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853701 8.695371 8.562218 5.242912 5.204745 37 H 9.145808 8.313552 9.276310 5.649049 6.816201 38 H 11.047819 9.062180 10.901346 7.037911 8.943673 39 H 9.458320 7.363584 9.485134 5.033723 8.086498 40 H 7.138350 6.440913 7.567576 2.774449 5.629781 41 H 3.369232 5.303941 4.179169 3.168277 4.521699 42 H 3.390745 8.052892 4.836585 6.932971 6.062351 43 H 2.135914 8.060537 4.146370 6.558652 4.573267 44 H 2.800121 5.152982 2.699875 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248951 7.402227 6.237022 2.666754 3.062500 47 H 4.430937 8.585878 6.843245 3.901288 2.516596 48 H 3.068134 7.892714 5.739313 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106215 7.359000 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722777 11.168853 13.144513 11.562293 9.247845 44 H 6.042588 7.113401 9.072099 8.320250 6.123788 45 H 4.824917 5.522141 7.348645 6.693043 4.614307 46 H 5.813765 6.882156 8.457146 6.374393 4.037643 47 H 5.373990 6.966365 8.862337 7.533045 5.145562 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717469551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000146 -0.000000765 -0.000000634 2 9 0.000000053 -0.000000020 -0.000000054 3 9 0.000000812 0.000001216 0.000000460 4 8 0.000000224 0.000000271 0.000000109 5 7 -0.000000440 0.000000267 0.000000485 6 7 -0.000000499 0.000000195 0.000000743 7 7 -0.000000624 0.000000597 0.000001086 8 7 -0.000000000 -0.000000311 -0.000000318 9 7 -0.000000341 -0.000000391 -0.000000102 10 6 -0.000000594 0.000000450 0.000000885 11 6 -0.000000452 0.000000346 0.000000769 12 6 -0.000000266 -0.000000093 0.000000198 13 6 0.000000059 0.000000226 0.000000032 14 6 0.000000207 -0.000000146 -0.000000322 15 6 0.000000596 0.000000006 -0.000000499 16 6 0.000000100 -0.000000382 -0.000000427 17 6 -0.000000192 -0.000000839 -0.000000649 18 6 -0.000000120 -0.000000602 -0.000000366 19 6 -0.000000105 -0.000000565 0.000000034 20 6 -0.000000176 -0.000000537 -0.000000325 21 6 -0.000000429 -0.000000742 -0.000000538 22 6 -0.000000548 -0.000000700 -0.000000292 23 6 -0.000000332 -0.000000422 -0.000000255 24 6 -0.000000044 -0.000000190 -0.000000360 25 6 -0.000000062 -0.000000237 -0.000000235 26 6 0.000000277 0.000000371 0.000000126 27 6 0.000000454 0.000000695 0.000000267 28 6 0.000000563 0.000000928 0.000000387 29 6 0.000000575 0.000000837 0.000000288 30 6 0.000000373 0.000000517 0.000000179 31 6 0.000000219 0.000000318 0.000000097 32 1 -0.000000712 0.000000538 0.000001139 33 1 -0.000000383 0.000000404 0.000000740 34 1 0.000000114 0.000000115 0.000000039 35 1 0.000000136 -0.000000252 -0.000000367 36 1 -0.000000306 -0.000001097 -0.000000747 37 1 -0.000000520 -0.000001006 -0.000000492 38 1 -0.000000589 -0.000000955 -0.000000327 39 1 0.000000135 -0.000000023 -0.000000061 40 1 0.000000168 -0.000000062 -0.000000186 41 1 0.000000491 0.000000769 0.000000298 42 1 0.000000684 0.000001018 0.000000373 43 1 0.000000332 0.000000444 0.000000135 44 1 -0.000000349 -0.000000129 0.000000175 45 1 -0.000000410 -0.000000203 0.000000170 46 1 0.000000673 0.000000140 -0.000000455 47 1 0.000000672 -0.000000174 -0.000000751 48 1 0.000000720 0.000000172 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000038 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= 3.41D-11 DEPred=-5.41D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.90709205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.291976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976571 6.690078 2 9 0 -2.017280 10.804796 2.789885 3 9 0 2.371024 9.380289 -0.060153 4 8 0 1.086116 8.435275 4.457244 5 7 0 1.114028 11.201020 5.099612 6 7 0 2.097944 10.929554 5.983433 7 7 0 2.721407 12.601926 4.591110 8 7 0 -0.484286 7.381151 6.490647 9 7 0 3.759682 4.203430 11.983763 10 6 0 3.035310 11.794293 5.636912 11 6 0 1.504527 12.195407 4.278951 12 6 0 -0.112850 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348768 8.336825 4.372330 15 6 0 -1.355673 7.109364 3.451678 16 6 0 -1.468504 7.891448 5.803966 17 6 0 -2.181125 7.280784 8.049671 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978824 4.687695 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106611 6.377078 10.065288 22 6 0 0.822435 5.801272 10.916240 23 6 0 2.016667 5.281561 10.396189 24 6 0 2.265143 5.349542 9.018672 25 6 0 1.326784 5.924719 8.175830 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176793 9.302227 1.959867 28 6 0 1.284519 9.731908 0.645657 29 6 0 0.311476 10.509843 0.036800 30 6 0 -0.808047 10.865454 0.782488 31 6 0 -0.913193 10.435047 2.095241 32 1 0 3.978288 11.847489 6.164125 33 1 0 0.877793 12.587145 3.489900 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965296 4.135443 36 1 0 -2.731214 7.072883 8.956084 37 1 0 -1.014759 6.796953 10.485667 38 1 0 0.635313 5.758324 11.983835 39 1 0 3.189805 4.949179 8.616818 40 1 0 1.514903 5.971646 7.109106 41 1 0 1.957090 8.698102 2.405430 42 1 0 0.430834 10.827311 -0.992942 43 1 0 -1.601443 11.471644 0.359179 44 1 0 -0.937911 11.093209 4.816802 45 1 0 -0.267786 10.114796 6.135103 46 1 0 -0.468121 6.498715 3.631735 47 1 0 -2.243966 6.499157 3.635054 48 1 0 -1.360420 7.415287 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435506 3.911128 5.614115 2.839501 0.000000 6 N 5.901485 5.210506 6.244976 3.094265 1.350156 7 N 7.622752 5.378591 5.668859 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182721 9.039079 10.166478 10 C 7.187340 5.883309 6.222961 4.058814 2.081342 11 C 6.600487 4.068690 5.244381 3.787539 1.347137 12 C 4.086370 3.019577 5.827838 2.423105 1.444258 13 C 4.035695 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879845 2.438353 3.846807 15 C 3.717684 3.812074 5.601636 2.954917 5.055370 16 C 1.739097 4.227698 7.165649 2.938621 4.256625 17 C 1.715562 6.333313 9.534109 4.991317 5.910088 18 C 2.544037 6.352747 8.790161 4.090193 5.328088 19 C 8.191612 11.589319 12.279615 8.003525 9.164557 20 C 3.984007 7.639900 9.493464 4.770419 6.039049 21 C 4.701756 8.728506 10.848156 6.091709 7.029815 22 C 6.076025 9.956750 11.648549 6.980410 7.942006 23 C 6.766862 10.229111 11.236557 6.788439 7.994278 24 C 6.296973 9.321841 9.933941 5.631915 7.136098 25 C 4.981515 8.000394 8.992375 4.493183 6.111279 26 C 5.262791 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645132 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693088 29 C 7.835973 3.617952 2.350964 4.944110 5.172415 30 C 6.920039 2.344263 3.608636 4.795567 4.737567 31 C 5.599669 1.355821 4.067471 3.684480 3.704402 32 H 7.964618 6.958415 6.885638 4.787620 3.123314 33 H 6.800469 3.471057 5.011641 4.268159 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242851 10.613646 6.055385 6.833724 37 H 4.426249 8.734581 11.373279 6.590877 7.275790 38 H 6.774122 10.818126 12.696022 8.001179 8.788893 39 H 7.122378 9.764995 9.777268 5.820690 7.467604 40 H 4.923661 7.381824 7.984364 3.644955 5.616505 41 H 6.563624 4.514596 2.591490 2.244463 3.772793 42 H 8.869623 4.505945 2.593898 5.987967 6.142119 43 H 7.358552 2.554592 4.508891 5.765124 5.469802 44 H 4.161917 2.314435 6.137413 3.360147 2.074141 45 H 3.484463 3.837618 6.773775 2.732957 2.039984 46 H 4.214195 4.653057 5.476701 2.616750 5.173929 47 H 3.468748 4.393657 6.576748 3.938781 5.960585 48 H 4.611253 3.474216 4.883682 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414141 0.000000 9 N 9.165483 11.236728 7.634363 0.000000 10 C 1.321554 1.358126 5.708961 9.921110 0.000000 11 C 2.204493 1.320416 5.658979 11.327910 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304726 4.413365 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934632 3.173092 10.363772 6.782664 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991101 8.019415 2.306489 7.761468 7.307829 18 C 5.207081 7.343685 1.378451 6.864030 6.510039 19 C 8.227819 10.359760 6.488553 1.162767 9.069283 20 C 5.596150 7.837634 2.462670 5.394483 6.811160 21 C 6.499740 8.758598 3.732138 4.832547 7.669967 22 C 7.229023 9.479570 4.877439 3.510004 8.287606 23 C 7.167903 9.369276 5.090806 2.592462 8.130438 24 C 6.354302 8.509321 4.251788 3.512689 7.318761 25 C 5.518121 7.705860 2.870715 4.835513 6.619446 26 C 4.054977 4.392934 4.434675 11.366157 4.686264 27 C 4.436868 4.494139 5.194005 11.538957 4.815095 28 C 5.530630 5.086083 6.543595 12.854693 5.677264 29 C 6.223348 5.561143 7.216237 13.942413 6.358485 30 C 5.958080 5.475215 6.695392 13.809970 6.260955 31 C 4.942623 4.912743 5.369343 12.587760 5.475551 32 H 2.100226 2.150186 6.322133 9.609767 1.081661 33 H 3.233278 2.147509 6.161341 12.277527 3.145338 34 H 3.209974 4.980020 1.939928 8.177895 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857939 8.908108 3.349940 7.715720 8.158518 37 H 6.858383 9.077579 4.072207 5.636128 8.055240 38 H 8.055168 10.287811 5.836282 3.489896 9.081648 39 H 6.625086 8.659692 4.892242 3.495314 7.467215 40 H 5.117414 7.194204 2.523084 5.650477 6.195338 41 H 4.219161 4.538856 4.937982 10.732934 4.603415 42 H 7.173529 6.291074 8.289605 14.944962 7.188415 43 H 6.753633 6.154170 7.454869 14.720718 7.032641 44 H 3.256413 3.964565 4.097183 10.995534 4.117108 45 H 2.506693 4.183898 2.765158 9.239673 3.738896 46 H 5.634492 6.952889 2.992045 9.638414 6.658671 47 H 6.632909 7.925450 3.468255 10.536369 7.740584 48 H 6.093627 6.953549 4.180959 11.328240 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969393 2.523559 1.504088 2.481461 17 C 7.208043 4.788174 4.820240 3.915466 4.674644 18 C 6.664432 4.388015 4.275552 3.671816 4.348052 19 C 10.364871 8.981362 8.941573 8.924030 9.262664 20 C 7.375876 5.370804 5.290337 4.935094 5.478706 21 C 8.362440 6.411662 6.534247 6.147628 6.770246 22 C 9.241418 7.494029 7.602548 7.346149 7.885109 23 C 9.245764 7.690048 7.640433 7.546368 7.933459 24 C 8.361181 6.846816 6.609642 6.600962 6.870131 25 C 7.385038 5.646675 5.353202 5.238649 5.560267 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667087 28 C 4.395230 4.725832 3.809248 4.771639 4.660697 29 C 4.718086 5.085876 4.353233 5.125937 5.099415 30 C 4.397957 4.398237 3.851348 4.424174 4.640333 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581327 4.878676 5.915735 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127566 5.746466 5.879525 4.951718 5.673794 37 H 8.603106 6.560158 6.823093 6.313134 7.049172 38 H 10.077540 8.354323 8.563907 8.277696 8.864933 39 H 8.611915 7.306349 6.952726 7.077462 7.211549 40 H 6.837038 5.160015 4.636967 4.613527 4.786585 41 H 3.993248 3.821020 2.723372 3.863665 3.820094 42 H 5.551338 6.133884 5.437069 6.177025 6.063776 43 H 5.053266 5.079350 4.700523 5.098658 5.352891 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303836 1.091504 2.178040 2.727100 4.173355 46 H 6.063211 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381997 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557758 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616182 11.505551 7.773930 32 H 6.741477 7.896104 7.011020 8.851191 7.099611 33 H 5.736687 7.635834 7.223040 11.285564 8.081094 34 H 2.449661 4.201273 3.186523 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882596 4.633901 2.675540 3.408173 40 H 3.780179 4.032262 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917900 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777414 8.669672 13.640841 9.878353 44 H 3.392240 5.150884 5.019918 9.901031 6.141738 45 H 2.548461 3.918936 3.537071 8.146973 4.487900 46 H 2.767501 4.802517 4.192119 8.574516 5.087113 47 H 2.691467 4.483718 4.393810 9.427053 5.577739 48 H 3.436176 5.707923 5.404757 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043724 9.087558 9.047083 7.940002 6.727511 27 C 8.712145 9.622831 9.383106 8.163023 7.075892 28 C 10.095521 11.006738 10.743114 9.501269 8.438007 29 C 10.854727 11.865661 11.728578 10.541325 9.396702 30 C 10.334791 11.445407 11.470925 10.378078 9.144937 31 C 8.979941 10.114065 10.200404 9.159590 7.895196 32 H 7.863260 8.312566 8.054175 7.301138 6.793868 33 H 9.097786 10.059904 10.117580 9.212760 8.157662 34 H 5.122228 6.015253 5.862930 4.746653 3.557332 35 H 6.804017 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252955 5.274952 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265556 9.061619 8.690715 7.419078 6.433230 42 H 11.932219 12.932247 12.766460 11.558678 10.435732 43 H 11.063348 12.226194 12.334886 11.287933 10.022121 44 H 7.104896 8.264778 8.581046 7.804164 6.566978 45 H 5.426127 6.531029 6.836354 6.118688 4.925846 46 H 6.444849 7.430745 7.308452 6.149018 4.919344 47 H 6.777248 7.931299 8.083840 7.115969 5.805073 48 H 7.833632 8.935936 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268797 33 H 3.144007 3.636082 4.050620 4.069373 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318026 9.605192 10.031165 9.213569 37 H 8.343078 9.152517 10.522662 11.167957 10.523646 38 H 10.065104 10.645769 12.031837 12.861316 12.395009 39 H 8.165887 8.204648 9.489153 10.621792 10.600088 40 H 5.909481 6.141804 7.481231 8.488874 8.328959 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717540 6.138477 5.431930 46 H 3.323533 3.655210 4.737293 5.442469 5.225148 47 H 4.009436 4.729169 5.642462 5.963499 5.409580 48 H 2.667163 3.192813 3.930584 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969706 4.928098 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853695 8.695362 8.562196 5.242909 5.204745 37 H 9.145780 8.313493 9.276251 5.649025 6.816192 38 H 11.047802 9.062143 10.901309 7.037895 8.943668 39 H 9.458347 7.363701 9.485211 5.033752 8.086505 40 H 7.138379 6.441024 7.567655 2.774494 5.629789 41 H 3.369232 5.303929 4.179188 3.168276 4.521699 42 H 3.390745 8.052875 4.836596 6.932970 6.062349 43 H 2.135914 8.060524 4.146368 6.558652 4.573264 44 H 2.800122 5.152983 2.699870 3.637907 2.572081 45 H 4.103609 4.586089 3.797626 2.551770 3.016623 46 H 4.248955 7.402225 6.237033 2.666748 3.062500 47 H 4.430939 8.585878 6.843249 3.901284 2.516595 48 H 3.068138 7.892708 5.739321 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315595 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958041 2.474657 0.000000 41 H 8.217822 8.816829 10.106198 7.359032 5.454692 42 H 11.094025 12.251203 13.933168 11.597924 9.507674 43 H 9.722770 11.168827 13.144495 11.562319 9.247871 44 H 6.042567 7.113350 9.072067 8.320293 6.123836 45 H 4.824899 5.522088 7.348612 6.693089 4.614364 46 H 5.813773 6.882161 8.457146 6.374366 4.037611 47 H 5.374005 6.966385 8.862349 7.533012 5.145522 48 H 6.704006 8.113990 9.926098 8.087151 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496109 6.397851 6.060038 4.768067 4.402616 47 H 4.898592 6.877922 5.989142 4.920124 4.819583 48 H 3.556894 5.136205 4.548399 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715952972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3360. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000073 -0.000000787 -0.000000666 2 9 0.000000044 0.000000008 -0.000000041 3 9 0.000000751 0.000001228 0.000000502 4 8 0.000000131 0.000000335 0.000000120 5 7 -0.000000312 0.000000150 0.000000657 6 7 -0.000000588 0.000000238 0.000000563 7 7 -0.000000537 0.000000525 0.000000955 8 7 0.000000054 -0.000000325 -0.000000251 9 7 -0.000000324 -0.000000418 -0.000000074 10 6 -0.000000646 0.000000470 0.000001095 11 6 -0.000000519 0.000000438 0.000000717 12 6 -0.000000306 0.000000109 0.000000263 13 6 0.000000151 -0.000000049 0.000000028 14 6 0.000000230 -0.000000122 -0.000000312 15 6 0.000000580 0.000000024 -0.000000516 16 6 -0.000000013 -0.000000357 -0.000000386 17 6 -0.000000189 -0.000000882 -0.000000585 18 6 -0.000000098 -0.000000543 -0.000000506 19 6 -0.000000426 -0.000000328 -0.000000265 20 6 -0.000000165 -0.000000537 -0.000000438 21 6 -0.000000356 -0.000000848 -0.000000312 22 6 -0.000000411 -0.000000782 -0.000000356 23 6 -0.000000207 -0.000000495 -0.000000258 24 6 -0.000000018 -0.000000222 -0.000000025 25 6 0.000000008 -0.000000218 -0.000000212 26 6 0.000000249 0.000000393 0.000000128 27 6 0.000000451 0.000000697 0.000000267 28 6 0.000000653 0.000000903 0.000000299 29 6 0.000000554 0.000000837 0.000000327 30 6 0.000000365 0.000000533 0.000000174 31 6 0.000000235 0.000000275 0.000000071 32 1 -0.000000694 0.000000546 0.000001140 33 1 -0.000000384 0.000000395 0.000000731 34 1 0.000000110 0.000000141 -0.000000008 35 1 0.000000162 -0.000000242 -0.000000357 36 1 -0.000000384 -0.000001075 -0.000000746 37 1 -0.000000563 -0.000001045 -0.000000489 38 1 -0.000000626 -0.000000968 -0.000000412 39 1 0.000000079 0.000000051 -0.000000078 40 1 0.000000199 -0.000000045 -0.000000189 41 1 0.000000477 0.000000758 0.000000305 42 1 0.000000680 0.000001024 0.000000370 43 1 0.000000347 0.000000448 0.000000118 44 1 -0.000000352 -0.000000136 0.000000208 45 1 -0.000000382 -0.000000230 0.000000107 46 1 0.000000675 0.000000139 -0.000000444 47 1 0.000000677 -0.000000180 -0.000000754 48 1 0.000000710 0.000000170 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000484 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 0.000000034 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= -6.41D-11 DEPred=-1.29D-11 R= 4.96D+00 Trust test= 4.96D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.50494056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 -3.13705 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0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000027 0.000004 NO Predicted change in Energy=-1.153272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976560 6.690076 2 9 0 -2.017277 10.804805 2.789888 3 9 0 2.371013 9.380273 -0.060159 4 8 0 1.086111 8.435271 4.457242 5 7 0 1.114040 11.201013 5.099612 6 7 0 2.097948 10.929545 5.983440 7 7 0 2.721433 12.601901 4.591106 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759692 4.203453 11.983765 10 6 0 3.035323 11.794274 5.636917 11 6 0 1.504551 12.195390 4.278944 12 6 0 -0.112845 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348773 8.336832 4.372333 15 6 0 -1.355688 7.109372 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280772 8.049668 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978832 4.687714 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377039 10.065283 22 6 0 0.822416 5.801238 10.916235 23 6 0 2.016672 5.281574 10.396190 24 6 0 2.265168 5.349596 9.018679 25 6 0 1.326805 5.924767 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176786 9.302219 1.959863 28 6 0 1.284511 9.731899 0.645653 29 6 0 0.311471 10.509839 0.036798 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435051 2.095241 32 1 0 3.978299 11.847467 6.164135 33 1 0 0.877825 12.587127 3.489886 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965308 4.135450 36 1 0 -2.731223 7.072865 8.956079 37 1 0 -1.014799 6.796875 10.485660 38 1 0 0.635279 5.758257 11.983827 39 1 0 3.189847 4.949270 8.616830 40 1 0 1.514941 5.971726 7.109118 41 1 0 1.957080 8.698091 2.405425 42 1 0 0.430828 10.827306 -0.992944 43 1 0 -1.601442 11.471650 0.359180 44 1 0 -0.937901 11.093217 4.816801 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468138 6.498719 3.631731 47 1 0 -2.243983 6.499169 3.635059 48 1 0 -1.360440 7.415297 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435522 3.911132 5.614117 2.839498 0.000000 6 N 5.901495 5.210510 6.244990 3.094269 1.350156 7 N 7.622769 5.378598 5.668858 4.478058 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368172 9 N 9.351332 12.707423 13.182717 9.039075 10.166459 10 C 7.187352 5.883315 6.222973 4.058813 2.081342 11 C 6.600506 4.068696 5.244374 3.787529 1.347138 12 C 4.086386 3.019577 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717673 3.812072 5.601634 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589316 12.279610 8.003521 9.164540 20 C 3.984007 7.639902 9.493463 4.770419 6.039044 21 C 4.701755 8.728520 10.848167 6.091723 7.029841 22 C 6.076025 9.956760 11.648557 6.980420 7.942023 23 C 6.766863 10.229109 11.236554 6.788436 7.994264 24 C 6.296975 9.321828 9.933925 5.631898 7.136054 25 C 4.981517 8.000381 8.992359 4.493163 6.111235 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944109 5.172419 30 C 6.920044 2.344263 3.608636 4.795567 4.737571 31 C 5.599675 1.355821 4.067471 3.684480 3.704405 32 H 7.964628 6.958421 6.885656 4.787621 3.123314 33 H 6.800491 3.471064 5.011621 4.268146 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833739 37 H 4.426247 8.734608 11.373301 6.590902 7.275844 38 H 6.774121 10.818143 12.696038 8.001196 8.788926 39 H 7.122380 9.764973 9.777240 5.820660 7.467536 40 H 4.923665 7.381800 7.984334 3.644914 5.616430 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358559 2.554592 4.508891 5.765124 5.469806 44 H 4.161939 2.314435 6.137412 3.360147 2.074142 45 H 3.484480 3.837617 6.773775 2.732958 2.039983 46 H 4.214185 4.653054 5.476695 2.616752 5.173928 47 H 3.468730 4.393656 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417720 6.414130 0.000000 9 N 9.165458 11.236695 7.634363 0.000000 10 C 1.321554 1.358127 5.708950 9.921077 0.000000 11 C 2.204493 1.320416 5.658970 11.327886 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468596 13 C 3.304730 4.413363 2.976944 10.026385 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173098 10.363782 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991108 8.019427 2.306489 7.761469 7.307836 18 C 5.207078 7.343683 1.378452 6.864030 6.510035 19 C 8.227796 10.359730 6.488553 1.162767 9.069252 20 C 5.596141 7.837624 2.462670 5.394484 6.811147 21 C 6.499764 8.758623 3.732142 4.832547 7.669990 22 C 7.229038 9.479585 4.877441 3.510003 8.287620 23 C 7.167884 9.369252 5.090806 2.592462 8.130412 24 C 6.354248 8.509259 4.251786 3.512689 7.318697 25 C 5.518067 7.705802 2.870712 4.835513 6.619385 26 C 4.054985 4.392935 4.434674 11.366153 4.686270 27 C 4.436879 4.494138 5.194003 11.538953 4.815104 28 C 5.530642 5.086085 6.543594 12.854689 5.677275 29 C 6.223359 5.561148 7.216237 13.942408 6.358496 30 C 5.958089 5.475222 6.695392 13.809966 6.260965 31 C 4.942630 4.912748 5.369342 12.587756 5.475559 32 H 2.100226 2.150186 6.322120 9.609726 1.081661 33 H 3.233278 2.147509 6.161334 12.277505 3.145338 34 H 3.209972 4.980009 1.939926 8.177892 4.338839 35 H 5.084200 6.145841 3.322882 10.951375 6.147522 36 H 6.857948 8.908124 3.349940 7.715724 8.158529 37 H 6.858436 9.077638 4.072214 5.636127 8.055296 38 H 8.055201 10.287848 5.836286 3.489895 9.081684 39 H 6.625004 8.659597 4.892238 3.495314 7.467118 40 H 5.117326 7.194111 2.523077 5.650477 6.195241 41 H 4.219173 4.538851 4.937980 10.732929 4.603423 42 H 7.173540 6.291080 8.289605 14.944957 7.188427 43 H 6.753640 6.154179 7.454869 14.720714 7.032651 44 H 3.256411 3.964567 4.097183 10.995527 4.117108 45 H 2.506689 4.183898 2.765154 9.239666 3.738894 46 H 5.634496 6.952884 2.992053 9.638427 6.658672 47 H 6.632910 7.925448 3.468261 10.536381 7.740585 48 H 6.093633 6.953549 4.180965 11.328251 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674638 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364848 8.981355 8.941570 8.924031 9.262673 20 C 7.375870 5.370805 5.290337 4.935095 5.478710 21 C 8.362466 6.411686 6.534261 6.147633 6.770245 22 C 9.241435 7.494046 7.602558 7.346153 7.885110 23 C 9.245746 7.690043 7.640431 7.546369 7.933467 24 C 8.361131 6.846788 6.609626 6.600960 6.870145 25 C 7.384990 5.646646 5.353184 5.238646 5.560281 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348759 2.649793 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127585 5.746481 5.879530 4.951717 5.673786 37 H 8.603163 6.560204 6.823120 6.313142 7.049166 38 H 10.077576 8.354352 8.563925 8.277702 8.864931 39 H 8.611837 7.306305 6.952698 7.077457 7.211568 40 H 6.836958 5.159963 4.636932 4.613521 4.786607 41 H 3.993239 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079350 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505548 7.773930 32 H 6.741474 7.896108 7.011014 8.851154 7.099596 33 H 5.736690 7.635851 7.223044 11.285544 8.081090 34 H 2.449661 4.201275 3.186523 7.115453 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949756 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878354 44 H 3.392247 5.150902 5.019926 9.901025 6.141741 45 H 2.548463 3.918952 3.537077 8.146967 4.487901 46 H 2.767501 4.802512 4.192122 8.574529 5.087120 47 H 2.691466 4.483707 4.393809 9.427063 5.577742 48 H 3.436175 5.707918 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939987 6.727495 27 C 8.712157 9.622840 9.383103 8.163007 7.075875 28 C 10.095533 11.006747 10.743111 9.501254 8.437991 29 C 10.854739 11.865671 11.728575 10.541310 9.396687 30 C 10.334804 11.445417 11.470923 10.378064 9.144923 31 C 8.979954 10.114075 10.200402 9.159576 7.895182 32 H 7.863282 8.312577 8.054143 7.301066 6.793801 33 H 9.097812 10.059921 10.117564 9.212715 8.157619 34 H 5.122241 6.015262 5.862928 4.746636 3.557312 35 H 6.804021 8.074538 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288880 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419060 6.433212 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226205 12.334884 11.287920 10.022108 44 H 7.104922 8.264797 8.581042 7.804140 6.566954 45 H 5.426154 6.531048 6.836349 6.118661 4.925817 46 H 6.444850 7.430748 7.308464 6.149037 4.919364 47 H 6.777239 7.931295 8.083849 7.115990 5.805095 48 H 7.833633 8.935939 8.936117 7.822010 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657090 6.495057 7.264924 7.268809 33 H 3.143997 3.636065 4.050603 4.069361 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343104 9.152541 10.522686 11.167981 10.523671 38 H 10.065121 10.645785 12.031854 12.861332 12.395026 39 H 8.165861 8.204620 9.489125 10.621766 10.600064 40 H 5.909450 6.141772 7.481201 8.488846 8.328933 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442464 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969701 4.928086 0.000000 35 H 2.830113 7.123371 4.804315 3.491884 0.000000 36 H 7.853701 8.695370 8.562217 5.242912 5.204745 37 H 9.145806 8.313548 9.276308 5.649048 6.816201 38 H 11.047819 9.062178 10.901345 7.037910 8.943673 39 H 9.458322 7.363593 9.485139 5.033725 8.086498 40 H 7.138352 6.440921 7.567581 2.774452 5.629782 41 H 3.369232 5.303941 4.179168 3.168276 4.521699 42 H 3.390745 8.052891 4.836584 6.932970 6.062351 43 H 2.135914 8.060536 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699876 3.637906 2.572082 45 H 4.103608 4.586086 3.797629 2.551769 3.016618 46 H 4.248951 7.402228 6.237022 2.666754 3.062500 47 H 4.430938 8.585879 6.843244 3.901287 2.516596 48 H 3.068134 7.892715 5.739313 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816852 10.106214 7.359002 5.454656 42 H 11.094028 12.251227 13.933185 11.597898 9.507648 43 H 9.722776 11.168852 13.144512 11.562295 9.247847 44 H 6.042587 7.113398 9.072098 8.320253 6.123792 45 H 4.824916 5.522138 7.348644 6.693046 4.614311 46 H 5.813766 6.882156 8.457146 6.374391 4.037641 47 H 5.373991 6.966366 8.862337 7.533043 5.145560 48 H 6.703998 8.113987 9.926098 8.087169 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397845 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717178458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000015 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000041 -0.000000798 -0.000000605 2 9 0.000000062 -0.000000026 -0.000000052 3 9 0.000000813 0.000001216 0.000000459 4 8 0.000000270 0.000000269 0.000000057 5 7 -0.000000664 0.000000327 0.000000285 6 7 -0.000000344 0.000000122 0.000000969 7 7 -0.000000799 0.000000471 0.000001139 8 7 0.000000117 -0.000000315 -0.000000415 9 7 -0.000000286 -0.000000423 -0.000000051 10 6 -0.000000521 0.000000585 0.000000731 11 6 -0.000000182 0.000000477 0.000000800 12 6 -0.000000323 -0.000000222 0.000000152 13 6 0.000000038 0.000000278 0.000000046 14 6 0.000000229 -0.000000153 -0.000000308 15 6 0.000000591 0.000000005 -0.000000495 16 6 -0.000000078 -0.000000309 -0.000000529 17 6 -0.000000250 -0.000000806 -0.000000703 18 6 -0.000000250 -0.000000638 -0.000000153 19 6 -0.000000412 -0.000000381 -0.000000245 20 6 -0.000000155 -0.000000535 -0.000000328 21 6 -0.000000415 -0.000000758 -0.000000457 22 6 -0.000000348 -0.000000787 -0.000000353 23 6 -0.000000240 -0.000000477 -0.000000149 24 6 -0.000000064 -0.000000215 -0.000000155 25 6 0.000000039 -0.000000294 -0.000000204 26 6 0.000000269 0.000000372 0.000000125 27 6 0.000000473 0.000000692 0.000000249 28 6 0.000000542 0.000000942 0.000000383 29 6 0.000000578 0.000000832 0.000000291 30 6 0.000000389 0.000000509 0.000000174 31 6 0.000000190 0.000000345 0.000000093 32 1 -0.000000758 0.000000517 0.000001133 33 1 -0.000000386 0.000000373 0.000000772 34 1 0.000000105 0.000000094 0.000000097 35 1 0.000000140 -0.000000254 -0.000000363 36 1 -0.000000275 -0.000001097 -0.000000764 37 1 -0.000000529 -0.000000991 -0.000000503 38 1 -0.000000604 -0.000000936 -0.000000383 39 1 0.000000088 0.000000000 -0.000000068 40 1 0.000000157 -0.000000052 -0.000000236 41 1 0.000000499 0.000000765 0.000000305 42 1 0.000000684 0.000001014 0.000000383 43 1 0.000000335 0.000000441 0.000000141 44 1 -0.000000349 -0.000000112 0.000000166 45 1 -0.000000412 -0.000000208 0.000000225 46 1 0.000000681 0.000000135 -0.000000454 47 1 0.000000671 -0.000000172 -0.000000749 48 1 0.000000723 0.000000176 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000487 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 0.000000049 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=-1.15D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.32266044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.878299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962495 7.976576 6.690079 2 9 0 -2.017280 10.804793 2.789884 3 9 0 2.371028 9.380293 -0.060151 4 8 0 1.086118 8.435276 4.457245 5 7 0 1.114025 11.201024 5.099611 6 7 0 2.097943 10.929559 5.983430 7 7 0 2.721398 12.601935 4.591108 8 7 0 -0.484285 7.381148 6.490646 9 7 0 3.759678 4.203420 11.983762 10 6 0 3.035305 11.794302 5.636908 11 6 0 1.504519 12.195412 4.278950 12 6 0 -0.112851 10.439030 5.104450 13 6 0 -0.055268 9.197290 4.171210 14 6 0 -1.348766 8.336823 4.372329 15 6 0 -1.355668 7.109361 3.451678 16 6 0 -1.468503 7.891448 5.803966 17 6 0 -2.181123 7.280789 8.049672 18 6 0 -0.860603 7.035206 7.770817 19 6 0 2.978821 4.687687 11.271178 20 6 0 0.126612 6.441834 8.683643 21 6 0 -0.106605 6.377088 10.065289 22 6 0 0.822439 5.801280 10.916241 23 6 0 2.016665 5.281556 10.396188 24 6 0 2.265136 5.349526 9.018670 25 6 0 1.326778 5.924705 8.175828 26 6 0 0.059180 9.650889 2.719802 27 6 0 1.176795 9.302228 1.959868 28 6 0 1.284521 9.731910 0.645659 29 6 0 0.311478 10.509843 0.036801 30 6 0 -0.808046 10.865453 0.782488 31 6 0 -0.913193 10.435046 2.095241 32 1 0 3.978284 11.847501 6.164119 33 1 0 0.877783 12.587149 3.489901 34 1 0 0.930486 8.013150 5.323461 35 1 0 -2.212012 8.965293 4.135441 36 1 0 -2.731212 7.072890 8.956087 37 1 0 -1.014748 6.796973 10.485670 38 1 0 0.635322 5.758340 11.983838 39 1 0 3.189793 4.949152 8.616815 40 1 0 1.514893 5.971624 7.109104 41 1 0 1.957093 8.698105 2.405432 42 1 0 0.430836 10.827312 -0.992941 43 1 0 -1.601443 11.471641 0.359179 44 1 0 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6.333310 9.534109 4.991317 5.910085 18 C 2.544037 6.352746 8.790161 4.090193 5.328089 19 C 8.191611 11.589320 12.279616 8.003526 9.164565 20 C 3.984007 7.639900 9.493465 4.770420 6.039052 21 C 4.701756 8.728503 10.848154 6.091706 7.029811 22 C 6.076025 9.956747 11.648547 6.980408 7.942005 23 C 6.766862 10.229112 11.236559 6.788440 7.994285 24 C 6.296972 9.321845 9.933946 5.631921 7.136113 25 C 4.981515 8.000398 8.992380 4.493189 6.111294 26 C 5.262789 2.376571 3.625742 2.356062 3.029704 27 C 6.423861 3.626120 2.347927 2.645132 3.669789 28 C 7.592982 4.080524 1.342497 4.030982 4.693086 29 C 7.835972 3.617952 2.350964 4.944110 5.172413 30 C 6.920037 2.344263 3.608636 4.795567 4.737565 31 C 5.599666 1.355821 4.067471 3.684480 3.704400 32 H 7.964617 6.958412 6.885632 4.787622 3.123314 33 H 6.800461 3.471053 5.011645 4.268163 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200989 35 H 2.840240 2.287401 6.227317 3.355912 4.121971 36 H 2.450496 7.242848 10.613647 6.055384 6.833720 37 H 4.426250 8.734575 11.373274 6.590871 7.275779 38 H 6.774123 10.818122 12.696018 8.001175 8.788887 39 H 7.122377 9.765001 9.777276 5.820698 7.467625 40 H 4.923659 7.381831 7.984373 3.644967 5.616527 41 H 6.563624 4.514596 2.591490 2.244463 3.772793 42 H 8.869622 4.505945 2.593898 5.987968 6.142117 43 H 7.358550 2.554592 4.508891 5.765124 5.469799 44 H 4.161908 2.314436 6.137414 3.360147 2.074141 45 H 3.484458 3.837620 6.773774 2.732956 2.039984 46 H 4.214198 4.653058 5.476703 2.616750 5.173929 47 H 3.468753 4.393658 6.576748 3.938780 5.960585 48 H 4.611256 3.474217 4.883682 3.353688 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417736 6.414146 0.000000 9 N 9.165494 11.236743 7.634362 0.000000 10 C 1.321554 1.358126 5.708968 9.921126 0.000000 11 C 2.204493 1.320416 5.658982 11.327921 2.085245 12 C 2.429164 3.602034 3.377891 10.060032 3.468597 13 C 3.304726 4.413366 2.976946 10.026390 4.294693 14 C 4.604099 5.899600 2.479497 10.055601 5.724806 15 C 5.738563 6.934633 3.173090 10.363768 6.782665 16 C 4.688482 6.419890 1.304078 8.895240 5.961918 17 C 5.991101 8.019413 2.306489 7.761467 7.307829 18 C 5.207085 7.343688 1.378452 6.864029 6.510043 19 C 8.227830 10.359774 6.488553 1.162767 9.069298 20 C 5.596157 7.837640 2.462670 5.394483 6.811168 21 C 6.499738 8.758595 3.732137 4.832547 7.669965 22 C 7.229024 9.479571 4.877438 3.510004 8.287608 23 C 7.167914 9.369288 5.090805 2.592461 8.130452 24 C 6.354322 8.509343 4.251789 3.512689 7.318785 25 C 5.518140 7.705880 2.870716 4.835512 6.619468 26 C 4.054975 4.392933 4.434675 11.366158 4.686261 27 C 4.436865 4.494139 5.194005 11.538959 4.815092 28 C 5.530626 5.086081 6.543595 12.854694 5.677259 29 C 6.223344 5.561139 7.216238 13.942414 6.358480 30 C 5.958077 5.475210 6.695392 13.809972 6.260951 31 C 4.942621 4.912739 5.369343 12.587761 5.475547 32 H 2.100226 2.150186 6.322140 9.609786 1.081661 33 H 3.233278 2.147509 6.161343 12.277536 3.145338 34 H 3.209978 4.980025 1.939929 8.177896 4.338850 35 H 5.084203 6.145839 3.322882 10.951376 6.147523 36 H 6.857938 8.908105 3.349940 7.715719 8.158517 37 H 6.858372 9.077567 4.072206 5.636128 8.055229 38 H 8.055163 10.287806 5.836281 3.489896 9.081645 39 H 6.625113 8.659723 4.892243 3.495313 7.467248 40 H 5.117442 7.194233 2.523086 5.650477 6.195369 41 H 4.219158 4.538857 4.937983 10.732935 4.603413 42 H 7.173524 6.291070 8.289606 14.944963 7.188409 43 H 6.753630 6.154164 7.454869 14.720719 7.032636 44 H 3.256413 3.964564 4.097183 10.995536 4.117108 45 H 2.506693 4.183898 2.765160 9.239675 3.738896 46 H 5.634493 6.952892 2.992042 9.638408 6.658673 47 H 6.632910 7.925451 3.468253 10.536364 7.740586 48 H 6.093626 6.953549 4.180957 11.328236 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381314 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969392 2.523558 1.504088 2.481461 17 C 7.208039 4.788170 4.820239 3.915466 4.674646 18 C 6.664433 4.388014 4.275552 3.671816 4.348051 19 C 10.364881 8.981365 8.941574 8.924030 9.262660 20 C 7.375880 5.370805 5.290337 4.935094 5.478704 21 C 8.362436 6.411656 6.534244 6.147627 6.770246 22 C 9.241417 7.494025 7.602545 7.346148 7.885107 23 C 9.245773 7.690051 7.640434 7.546367 7.933456 24 C 8.361199 6.846824 6.609647 6.600963 6.870126 25 C 7.385054 5.646683 5.353207 5.238649 5.560262 26 C 3.315802 2.517401 1.524938 2.537701 2.999467 27 C 3.722373 3.583840 2.533580 3.623594 3.667088 28 C 4.395230 4.725832 3.809248 4.771639 4.660698 29 C 4.718084 5.085876 4.353233 5.125937 5.099416 30 C 4.397953 4.398237 3.851348 4.424174 4.640334 31 C 3.703080 3.113825 2.564708 3.126883 3.618824 32 H 3.129604 4.454669 5.221575 6.626676 7.632716 33 H 1.081136 2.864008 3.581329 4.878675 5.915735 34 H 4.348774 2.649795 1.923949 2.490864 3.089806 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127561 5.746461 5.879523 4.951718 5.673796 37 H 8.603093 6.560146 6.823087 6.313132 7.049173 38 H 10.077534 8.354316 8.563903 8.277695 8.864933 39 H 8.611940 7.306362 6.952733 7.077463 7.211543 40 H 6.837062 5.160030 4.636976 4.613528 4.786577 41 H 3.993251 3.821020 2.723372 3.863666 3.820095 42 H 5.551336 6.133884 5.437069 6.177025 6.063777 43 H 5.053261 5.079350 4.700523 5.098658 5.352892 44 H 2.733061 1.091520 2.188688 2.822057 4.231915 45 H 3.303836 1.091504 2.178040 2.727101 4.173356 46 H 6.063213 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714168 3.515363 2.173011 1.093181 48 H 5.880301 4.242538 2.829615 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030349 2.503244 3.718615 1.402686 22 C 5.979345 4.407670 3.774771 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248508 5.761992 10.309399 6.772738 27 C 4.874935 7.242068 6.561823 10.547122 7.381998 28 C 6.129811 8.534524 7.914648 11.883454 8.762109 29 C 6.579097 8.991438 8.559316 12.931490 9.557759 30 C 5.873343 8.218706 7.969336 12.748246 9.103310 31 C 4.531325 6.856548 6.616181 11.505552 7.773930 32 H 6.741480 7.896105 7.011026 8.851209 7.099621 33 H 5.736686 7.635829 7.223040 11.285572 8.081096 34 H 2.449662 4.201273 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829297 2.743828 2.729640 4.584180 2.162435 38 H 6.867826 5.072265 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780180 4.032260 2.685526 4.595045 2.151185 41 H 4.892386 7.140803 6.284266 9.784111 6.917901 42 H 7.643607 10.058281 9.635940 13.949761 10.628323 43 H 6.517758 8.777412 8.669671 13.640842 9.878353 44 H 3.392237 5.150878 5.019915 9.901032 6.141737 45 H 2.548460 3.918932 3.537070 8.146975 4.487900 46 H 2.767501 4.802519 4.192118 8.574511 5.087110 47 H 2.691468 4.483721 4.393810 9.427048 5.577737 48 H 3.436176 5.707925 5.404756 10.243015 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043721 9.087556 9.047084 7.940007 6.727516 27 C 8.712142 9.622829 9.383107 8.163028 7.075897 28 C 10.095519 11.006736 10.743115 9.501274 8.438012 29 C 10.854724 11.865659 11.728579 10.541329 9.396706 30 C 10.334788 11.445405 11.470926 10.378083 9.144941 31 C 8.979938 10.114062 10.200405 9.159594 7.895200 32 H 7.863260 8.312569 8.054191 7.301165 6.793892 33 H 9.097781 10.059902 10.117587 9.212775 8.157676 34 H 5.122226 6.015250 5.862931 4.746657 3.557338 35 H 6.804016 8.074535 8.405271 7.547486 6.171947 36 H 2.933092 4.252956 5.274951 5.285583 4.288870 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265554 9.061617 8.690716 7.419083 6.433235 42 H 11.932216 12.932245 12.766461 11.558683 10.435736 43 H 11.063345 12.226192 12.334887 11.287937 10.022125 44 H 7.104889 8.264773 8.581047 7.804171 6.566985 45 H 5.426121 6.531024 6.836356 6.118695 4.925854 46 H 6.444849 7.430743 7.308448 6.149011 4.919338 47 H 6.777250 7.931300 8.083836 7.115962 5.805066 48 H 7.833632 8.935935 8.936105 7.821992 6.540053 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661078 5.657073 6.495036 7.264903 7.268791 33 H 3.144008 3.636085 4.050622 4.069373 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637248 35 H 2.762679 4.041122 4.999203 5.054947 4.101711 36 H 7.302302 8.318025 9.605192 10.031164 9.213567 37 H 8.343072 9.152511 10.522657 11.167951 10.523640 38 H 10.065100 10.645765 12.031833 12.861312 12.395005 39 H 8.165894 8.204656 9.489160 10.621799 10.600095 40 H 5.909489 6.141813 7.481239 8.488881 8.328966 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462139 4.492179 5.717540 6.138477 5.431931 46 H 3.323534 3.655212 4.737295 5.442471 5.225150 47 H 4.009437 4.729170 5.642463 5.963499 5.409581 48 H 2.667163 3.192813 3.930584 4.238963 3.851459 31 32 33 34 35 31 C 0.000000 32 H 6.517465 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969711 4.928102 0.000000 35 H 2.830111 7.123372 4.804311 3.491885 0.000000 36 H 7.853693 8.695362 8.562189 5.242909 5.204746 37 H 9.145774 8.313483 9.276238 5.649020 6.816190 38 H 11.047797 9.062141 10.901302 7.037891 8.943667 39 H 9.458354 7.363739 9.485233 5.033759 8.086507 40 H 7.138387 6.441058 7.567676 2.774506 5.629791 41 H 3.369232 5.303926 4.179192 3.168277 4.521699 42 H 3.390745 8.052868 4.836596 6.932971 6.062348 43 H 2.135914 8.060519 4.146364 6.558652 4.573264 44 H 2.800123 5.152983 2.699869 3.637907 2.572080 45 H 4.103609 4.586089 3.797625 2.551770 3.016626 46 H 4.248956 7.402226 6.237035 2.666746 3.062500 47 H 4.430939 8.585879 6.843248 3.901283 2.516595 48 H 3.068139 7.892707 5.739321 3.759886 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315600 0.000000 38 H 4.714750 2.458861 0.000000 39 H 6.299497 4.958349 4.303132 0.000000 40 H 4.759573 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816824 10.106194 7.359041 5.454702 42 H 11.094024 12.251197 13.933164 11.597931 9.507682 43 H 9.722768 11.168821 13.144490 11.562325 9.247877 44 H 6.042560 7.113337 9.072059 8.320304 6.123848 45 H 4.824894 5.522075 7.348604 6.693101 4.614378 46 H 5.813775 6.882162 8.457145 6.374357 4.037601 47 H 5.374009 6.966390 8.862351 7.533002 5.145511 48 H 6.704008 8.113991 9.926097 8.087145 5.701067 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522599 0.000000 45 H 4.568101 7.197553 6.081200 1.773212 0.000000 46 H 3.496110 6.397853 6.060040 4.768066 4.402616 47 H 4.898593 6.877923 5.989143 4.920123 4.819584 48 H 3.556893 5.136206 4.548400 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722043 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715077107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000018 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000112 -0.000000783 -0.000000663 2 9 0.000000031 0.000000016 -0.000000037 3 9 0.000000744 0.000001227 0.000000506 4 8 0.000000127 0.000000334 0.000000135 5 7 -0.000000269 0.000000078 0.000000786 6 7 -0.000000629 0.000000300 0.000000427 7 7 -0.000000383 0.000000567 0.000000978 8 7 0.000000033 -0.000000308 -0.000000271 9 7 -0.000000367 -0.000000393 -0.000000111 10 6 -0.000000701 0.000000424 0.000001159 11 6 -0.000000638 0.000000360 0.000000709 12 6 -0.000000259 0.000000172 0.000000278 13 6 0.000000151 -0.000000060 0.000000037 14 6 0.000000224 -0.000000120 -0.000000313 15 6 0.000000584 0.000000022 -0.000000514 16 6 0.000000066 -0.000000416 -0.000000274 17 6 -0.000000208 -0.000000877 -0.000000587 18 6 -0.000000063 -0.000000513 -0.000000629 19 6 -0.000000324 -0.000000386 -0.000000176 20 6 -0.000000174 -0.000000532 -0.000000441 21 6 -0.000000377 -0.000000851 -0.000000274 22 6 -0.000000456 -0.000000762 -0.000000352 23 6 -0.000000202 -0.000000502 -0.000000242 24 6 -0.000000006 -0.000000220 -0.000000056 25 6 0.000000015 -0.000000202 -0.000000279 26 6 0.000000250 0.000000384 0.000000134 27 6 0.000000445 0.000000695 0.000000278 28 6 0.000000663 0.000000902 0.000000290 29 6 0.000000555 0.000000835 0.000000331 30 6 0.000000363 0.000000535 0.000000170 31 6 0.000000254 0.000000263 0.000000069 32 1 -0.000000682 0.000000552 0.000001141 33 1 -0.000000420 0.000000429 0.000000673 34 1 0.000000107 0.000000154 -0.000000033 35 1 0.000000159 -0.000000238 -0.000000362 36 1 -0.000000403 -0.000001074 -0.000000728 37 1 -0.000000566 -0.000001054 -0.000000496 38 1 -0.000000635 -0.000000971 -0.000000403 39 1 0.000000091 0.000000054 -0.000000090 40 1 0.000000194 -0.000000041 -0.000000166 41 1 0.000000473 0.000000758 0.000000306 42 1 0.000000679 0.000001026 0.000000367 43 1 0.000000344 0.000000451 0.000000114 44 1 -0.000000359 -0.000000135 0.000000213 45 1 -0.000000371 -0.000000228 0.000000064 46 1 0.000000667 0.000000144 -0.000000444 47 1 0.000000675 -0.000000183 -0.000000756 48 1 0.000000708 0.000000169 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000046 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= 1.23D-11 DEPred=-1.88D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.56586466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 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0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.146434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976560 6.690077 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371012 9.380272 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097947 10.929545 5.983441 7 7 0 2.721435 12.601898 4.591107 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759693 4.203455 11.983765 10 6 0 3.035323 11.794273 5.636919 11 6 0 1.504554 12.195388 4.278943 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280771 8.049668 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687715 11.271180 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377035 10.065283 22 6 0 0.822415 5.801235 10.916235 23 6 0 2.016673 5.281575 10.396190 24 6 0 2.265170 5.349601 9.018679 25 6 0 1.326807 5.924772 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302218 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311471 10.509838 0.036798 30 6 0 -0.808048 10.865457 0.782488 31 6 0 -0.913194 10.435051 2.095241 32 1 0 3.978299 11.847465 6.164138 33 1 0 0.877829 12.587124 3.489885 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731224 7.072865 8.956078 37 1 0 -1.014802 6.796868 10.485659 38 1 0 0.635277 5.758251 11.983826 39 1 0 3.189851 4.949278 8.616830 40 1 0 1.514944 5.971733 7.109118 41 1 0 1.957079 8.698090 2.405425 42 1 0 0.430828 10.827305 -0.992945 43 1 0 -1.601442 11.471650 0.359180 44 1 0 -0.937900 11.093218 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243984 6.499170 3.635059 48 1 0 -1.360442 7.415298 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435522 3.911132 5.614118 2.839498 0.000000 6 N 5.901495 5.210510 6.244992 3.094269 1.350156 7 N 7.622770 5.378599 5.668858 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182716 9.039074 10.166457 10 C 7.187352 5.883316 6.222975 4.058813 2.081342 11 C 6.600507 4.068697 5.244373 3.787528 1.347138 12 C 4.086387 3.019577 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333321 9.534108 4.991320 5.910100 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191612 11.589316 12.279609 8.003520 9.164538 20 C 3.984007 7.639902 9.493463 4.770418 6.039043 21 C 4.701755 8.728521 10.848168 6.091724 7.029843 22 C 6.076025 9.956761 11.648558 6.980421 7.942024 23 C 6.766863 10.229109 11.236553 6.788435 7.994262 24 C 6.296975 9.321827 9.933923 5.631896 7.136049 25 C 4.981517 8.000380 8.992357 4.493161 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944109 5.172419 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964627 6.958422 6.885659 4.787622 3.123314 33 H 6.800493 3.471065 5.011618 4.268144 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833739 37 H 4.426247 8.734610 11.373303 6.590904 7.275848 38 H 6.774121 10.818145 12.696039 8.001197 8.788929 39 H 7.122380 9.764970 9.777237 5.820657 7.467530 40 H 4.923665 7.381798 7.984331 3.644910 5.616423 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161940 2.314435 6.137412 3.360147 2.074142 45 H 3.484480 3.837616 6.773775 2.732958 2.039983 46 H 4.214185 4.653053 5.476694 2.616752 5.173928 47 H 3.468729 4.393656 6.576746 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414128 0.000000 9 N 9.165455 11.236691 7.634363 0.000000 10 C 1.321554 1.358126 5.708948 9.921073 0.000000 11 C 2.204493 1.320416 5.658969 11.327882 2.085245 12 C 2.429163 3.602034 3.377887 10.060019 3.468596 13 C 3.304730 4.413363 2.976944 10.026384 4.294695 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782666 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991107 8.019427 2.306489 7.761469 7.307836 18 C 5.207077 7.343683 1.378452 6.864030 6.510033 19 C 8.227793 10.359726 6.488553 1.162767 9.069248 20 C 5.596139 7.837622 2.462670 5.394483 6.811145 21 C 6.499765 8.758624 3.732142 4.832546 7.669991 22 C 7.229039 9.479586 4.877441 3.510003 8.287620 23 C 7.167881 9.369248 5.090806 2.592461 8.130408 24 C 6.354243 8.509253 4.251786 3.512689 7.318691 25 C 5.518062 7.705796 2.870711 4.835513 6.619379 26 C 4.054986 4.392936 4.434674 11.366152 4.686272 27 C 4.436881 4.494138 5.194003 11.538952 4.815106 28 C 5.530644 5.086085 6.543593 12.854688 5.677277 29 C 6.223361 5.561149 7.216237 13.942407 6.358498 30 C 5.958090 5.475223 6.695392 13.809965 6.260967 31 C 4.942631 4.912749 5.369342 12.587755 5.475560 32 H 2.100226 2.150186 6.322118 9.609721 1.081661 33 H 3.233278 2.147509 6.161333 12.277502 3.145338 34 H 3.209972 4.980008 1.939926 8.177891 4.338839 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857948 8.908124 3.349940 7.715724 8.158528 37 H 6.858440 9.077643 4.072215 5.636126 8.055300 38 H 8.055203 10.287850 5.836286 3.489895 9.081685 39 H 6.624997 8.659588 4.892237 3.495314 7.467108 40 H 5.117318 7.194102 2.523077 5.650477 6.195232 41 H 4.219175 4.538851 4.937980 10.732928 4.603424 42 H 7.173542 6.291081 8.289605 14.944956 7.188429 43 H 6.753642 6.154180 7.454869 14.720714 7.032653 44 H 3.256411 3.964567 4.097183 10.995526 4.117108 45 H 2.506688 4.183898 2.765154 9.239665 3.738893 46 H 5.634497 6.952883 2.992054 9.638428 6.658673 47 H 6.632910 7.925448 3.468262 10.536381 7.740585 48 H 6.093634 6.953549 4.180965 11.328251 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364846 8.981354 8.941569 8.924031 9.262673 20 C 7.375869 5.370805 5.290337 4.935095 5.478711 21 C 8.362468 6.411688 6.534262 6.147633 6.770245 22 C 9.241436 7.494048 7.602559 7.346153 7.885110 23 C 9.245744 7.690042 7.640430 7.546369 7.933468 24 C 8.361126 6.846786 6.609624 6.600960 6.870147 25 C 7.384985 5.646643 5.353183 5.238646 5.560282 26 C 3.315800 2.517402 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623594 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221579 6.626674 7.632718 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348758 2.649793 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603168 6.560208 6.823123 6.313143 7.049166 38 H 10.077579 8.354355 8.563926 8.277702 8.864931 39 H 8.611829 7.306301 6.952696 7.077457 7.211569 40 H 6.836950 5.159959 4.636929 4.613520 4.786609 41 H 3.993237 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053271 5.079350 4.700524 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896107 7.011012 8.851149 7.099593 33 H 5.736690 7.635853 7.223044 11.285541 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673231 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640838 9.878354 44 H 3.392247 5.150903 5.019927 9.901024 6.141742 45 H 2.548463 3.918952 3.537077 8.146966 4.487901 46 H 2.767502 4.802512 4.192122 8.574529 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727494 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334805 11.445418 11.470923 10.378063 9.144922 31 C 8.979955 10.114076 10.200402 9.159574 7.895180 32 H 7.863282 8.312577 8.054139 7.301059 6.793794 33 H 9.097815 10.059923 10.117562 9.212710 8.157614 34 H 5.122242 6.015263 5.862927 4.746635 3.557310 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690710 7.419058 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226206 12.334884 11.287918 10.022107 44 H 7.104924 8.264799 8.581042 7.804138 6.566952 45 H 5.426156 6.531049 6.836349 6.118658 4.925814 46 H 6.444850 7.430748 7.308464 6.149038 4.919365 47 H 6.777238 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657092 6.495059 7.264927 7.268811 33 H 3.143995 3.636062 4.050600 4.069359 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302307 8.318028 9.605194 10.031168 9.213574 37 H 8.343106 9.152543 10.522688 11.167983 10.523673 38 H 10.065122 10.645786 12.031855 12.861334 12.395028 39 H 8.165858 8.204617 9.489122 10.621763 10.600061 40 H 5.909447 6.141768 7.481198 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969701 4.928084 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853701 8.695369 8.562219 5.242912 5.204745 37 H 9.145809 8.313552 9.276313 5.649050 6.816201 38 H 11.047820 9.062179 10.901348 7.037911 8.943673 39 H 9.458320 7.363582 9.485131 5.033723 8.086498 40 H 7.138349 6.440912 7.567574 2.774448 5.629781 41 H 3.369232 5.303943 4.179165 3.168276 4.521699 42 H 3.390745 8.052894 4.836582 6.932970 6.062351 43 H 2.135914 8.060538 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699877 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551769 3.016618 46 H 4.248950 7.402228 6.237020 2.666754 3.062500 47 H 4.430937 8.585879 6.843244 3.901288 2.516597 48 H 3.068134 7.892716 5.739311 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106214 7.358999 5.454653 42 H 11.094028 12.251229 13.933186 11.597896 9.507645 43 H 9.722777 11.168855 13.144513 11.562293 9.247844 44 H 6.042588 7.113403 9.072101 8.320250 6.123788 45 H 4.824917 5.522143 7.348646 6.693042 4.614307 46 H 5.813766 6.882156 8.457146 6.374393 4.037643 47 H 5.373990 6.966364 8.862336 7.533045 5.145563 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556896 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717520681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000019 -0.000012 0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 738. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000180 -0.000000752 -0.000000662 2 9 0.000000081 -0.000000033 -0.000000064 3 9 0.000000838 0.000001208 0.000000437 4 8 0.000000239 0.000000239 0.000000115 5 7 -0.000000440 0.000000384 0.000000335 6 7 -0.000000456 0.000000210 0.000000847 7 7 -0.000000755 0.000000701 0.000000959 8 7 -0.000000070 -0.000000297 -0.000000303 9 7 -0.000000291 -0.000000418 -0.000000060 10 6 -0.000000583 0.000000298 0.000000936 11 6 -0.000000425 0.000000307 0.000000832 12 6 -0.000000291 -0.000000216 0.000000178 13 6 0.000000044 0.000000372 0.000000046 14 6 0.000000199 -0.000000160 -0.000000320 15 6 0.000000624 -0.000000012 -0.000000494 16 6 0.000000141 -0.000000371 -0.000000479 17 6 -0.000000142 -0.000000842 -0.000000656 18 6 -0.000000100 -0.000000635 -0.000000307 19 6 -0.000000308 -0.000000454 -0.000000145 20 6 -0.000000186 -0.000000532 -0.000000333 21 6 -0.000000408 -0.000000742 -0.000000556 22 6 -0.000000389 -0.000000772 -0.000000330 23 6 -0.000000300 -0.000000433 -0.000000199 24 6 -0.000000099 -0.000000179 -0.000000270 25 6 -0.000000012 -0.000000287 -0.000000177 26 6 0.000000294 0.000000352 0.000000118 27 6 0.000000448 0.000000694 0.000000274 28 6 0.000000527 0.000000932 0.000000426 29 6 0.000000582 0.000000838 0.000000264 30 6 0.000000368 0.000000515 0.000000187 31 6 0.000000195 0.000000337 0.000000121 32 1 -0.000000691 0.000000554 0.000001137 33 1 -0.000000334 0.000000383 0.000000789 34 1 0.000000126 0.000000110 0.000000053 35 1 0.000000125 -0.000000255 -0.000000370 36 1 -0.000000294 -0.000001113 -0.000000732 37 1 -0.000000537 -0.000000998 -0.000000493 38 1 -0.000000602 -0.000000953 -0.000000359 39 1 0.000000108 0.000000003 -0.000000050 40 1 0.000000158 -0.000000044 -0.000000189 41 1 0.000000491 0.000000775 0.000000291 42 1 0.000000686 0.000001015 0.000000375 43 1 0.000000332 0.000000443 0.000000143 44 1 -0.000000332 -0.000000132 0.000000166 45 1 -0.000000421 -0.000000186 0.000000178 46 1 0.000000659 0.000000148 -0.000000461 47 1 0.000000661 -0.000000175 -0.000000748 48 1 0.000000722 0.000000174 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000037 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -3.91D-11 DEPred=-2.15D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.53439627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 -0.00000 0.00000 -0.00000 -0.00000 -3.10996 D13 0.04028 0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57992 -0.00000 0.00000 0.00001 0.00001 -1.57991 D15 2.55659 0.00000 0.00000 0.00001 0.00001 2.55660 D16 0.51625 0.00000 0.00000 0.00001 0.00001 0.51626 D17 1.52252 0.00000 0.00000 0.00001 0.00001 1.52253 D18 -0.62416 0.00000 0.00000 0.00001 0.00001 -0.62415 D19 -2.66450 0.00000 0.00000 0.00001 0.00001 -2.66449 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D21 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D25 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12408 -0.00000 0.00000 -0.00000 -0.00000 -3.12408 D28 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D29 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D30 0.90230 0.00000 0.00000 0.00001 0.00001 0.90231 D31 3.01946 0.00000 0.00000 0.00001 0.00001 3.01947 D32 -1.15006 0.00000 0.00000 0.00001 0.00001 -1.15005 D33 3.03500 0.00000 0.00000 0.00001 0.00001 3.03501 D34 -1.13103 0.00000 0.00000 0.00000 0.00000 -1.13102 D35 0.98264 0.00000 0.00000 0.00000 0.00000 0.98264 D36 -1.16069 0.00000 0.00000 0.00000 0.00000 -1.16069 D37 0.95647 0.00000 0.00000 0.00000 0.00000 0.95647 D38 3.07013 -0.00000 0.00000 0.00000 0.00000 3.07014 D39 -1.04762 -0.00000 0.00000 0.00000 0.00000 -1.04761 D40 1.08221 0.00000 0.00000 0.00000 0.00000 1.08222 D41 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D42 3.12204 0.00000 0.00000 0.00000 0.00000 3.12205 D43 -1.03131 0.00000 0.00000 0.00000 0.00000 -1.03131 D44 1.03235 -0.00000 0.00000 0.00000 0.00000 1.03235 D45 1.01547 0.00000 0.00000 0.00000 0.00000 1.01548 D46 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D47 -1.07422 -0.00000 0.00000 0.00000 0.00000 -1.07422 D48 -0.01719 -0.00000 0.00000 -0.00000 -0.00000 -0.01719 D49 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D50 2.06596 0.00000 0.00000 -0.00000 -0.00000 2.06596 D51 -1.05943 0.00000 0.00000 -0.00000 -0.00000 -1.05943 D52 -2.11413 -0.00000 0.00000 -0.00000 -0.00000 -2.11413 D53 1.04366 -0.00000 0.00000 -0.00000 -0.00000 1.04366 D54 1.00421 -0.00000 0.00000 0.00000 0.00000 1.00421 D55 3.10029 -0.00000 0.00000 0.00000 0.00000 3.10029 D56 -1.09063 -0.00000 0.00000 0.00000 0.00000 -1.09063 D57 -1.13586 0.00000 0.00000 0.00000 0.00000 -1.13586 D58 0.96022 0.00000 0.00000 0.00000 0.00000 0.96022 D59 3.05249 0.00000 0.00000 0.00000 0.00000 3.05249 D60 3.08271 -0.00000 0.00000 0.00000 0.00000 3.08271 D61 -1.10440 0.00000 0.00000 0.00000 0.00000 -1.10440 D62 0.98787 -0.00000 0.00000 0.00000 0.00000 0.98787 D63 2.35818 -0.00000 0.00000 -0.00002 -0.00002 2.35817 D64 -0.81067 -0.00000 0.00000 -0.00001 -0.00001 -0.81068 D65 -1.77508 -0.00000 0.00000 -0.00002 -0.00002 -1.77509 D66 1.33926 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-0.00000 0.00000 0.00000 0.00000 -3.14080 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000027 0.000004 NO Predicted change in Energy=-1.111227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976572 6.690079 2 9 0 -2.017279 10.804797 2.789886 3 9 0 2.371023 9.380286 -0.060154 4 8 0 1.086117 8.435275 4.457244 5 7 0 1.114029 11.201022 5.099611 6 7 0 2.097945 10.929556 5.983432 7 7 0 2.721407 12.601927 4.591105 8 7 0 -0.484286 7.381152 6.490648 9 7 0 3.759681 4.203427 11.983763 10 6 0 3.035311 11.794295 5.636909 11 6 0 1.504527 12.195407 4.278947 12 6 0 -0.112849 10.439032 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348767 8.336826 4.372331 15 6 0 -1.355673 7.109364 3.451679 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181125 7.280784 8.049671 18 6 0 -0.860604 7.035206 7.770818 19 6 0 2.978823 4.687693 11.271179 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106614 6.377072 10.065288 22 6 0 0.822431 5.801265 10.916239 23 6 0 2.016667 5.281560 10.396189 24 6 0 2.265145 5.349547 9.018673 25 6 0 1.326786 5.924724 8.175831 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176793 9.302225 1.959867 28 6 0 1.284518 9.731906 0.645657 29 6 0 0.311476 10.509841 0.036800 30 6 0 -0.808047 10.865454 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978289 11.847493 6.164121 33 1 0 0.877793 12.587144 3.489896 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212013 8.965297 4.135444 36 1 0 -2.731215 7.072883 8.956085 37 1 0 -1.014764 6.796942 10.485667 38 1 0 0.635308 5.758312 11.983834 39 1 0 3.189809 4.949188 8.616820 40 1 0 1.514908 5.971656 7.109108 41 1 0 1.957089 8.698101 2.405430 42 1 0 0.430833 10.827309 -0.992942 43 1 0 -1.601443 11.471644 0.359179 44 1 0 -0.937911 11.093209 4.816803 45 1 0 -0.267783 10.114797 6.135104 46 1 0 -0.468121 6.498715 3.631736 47 1 0 -2.243966 6.499158 3.635056 48 1 0 -1.360421 7.415288 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435507 3.911127 5.614115 2.839502 0.000000 6 N 5.901487 5.210505 6.244977 3.094266 1.350156 7 N 7.622754 5.378588 5.668858 4.478067 2.191980 8 N 2.556528 5.269445 7.420400 2.777061 4.368180 9 N 9.351331 12.707427 13.182722 9.039079 10.166481 10 C 7.187342 5.883307 6.222961 4.058816 2.081342 11 C 6.600488 4.068688 5.244380 3.787539 1.347137 12 C 4.086371 3.019577 5.827838 2.423105 1.444259 13 C 4.035695 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717683 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256626 17 C 1.715562 6.333313 9.534109 4.991318 5.910090 18 C 2.544037 6.352747 8.790161 4.090194 5.328090 19 C 8.191611 11.589319 12.279615 8.003525 9.164560 20 C 3.984007 7.639901 9.493465 4.770420 6.039051 21 C 4.701756 8.728508 10.848158 6.091712 7.029822 22 C 6.076025 9.956752 11.648551 6.980412 7.942013 23 C 6.766862 10.229111 11.236558 6.788439 7.994281 24 C 6.296973 9.321840 9.933940 5.631914 7.136096 25 C 4.981515 8.000393 8.992374 4.493181 6.111277 26 C 5.262791 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645132 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693088 29 C 7.835973 3.617952 2.350964 4.944110 5.172415 30 C 6.920038 2.344263 3.608636 4.795567 4.737566 31 C 5.599669 1.355821 4.067471 3.684480 3.704401 32 H 7.964621 6.958413 6.885638 4.787622 3.123314 33 H 6.800469 3.471054 5.011639 4.268158 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242851 10.613646 6.055386 6.833726 37 H 4.426249 8.734585 11.373282 6.590881 7.275801 38 H 6.774122 10.818129 12.696025 8.001182 8.788901 39 H 7.122378 9.764993 9.777265 5.820687 7.467600 40 H 4.923661 7.381821 7.984361 3.644951 5.616498 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142119 43 H 7.358552 2.554592 4.508891 5.765124 5.469801 44 H 4.161916 2.314435 6.137414 3.360147 2.074141 45 H 3.484464 3.837619 6.773774 2.732957 2.039984 46 H 4.214194 4.653057 5.476700 2.616750 5.173929 47 H 3.468747 4.393658 6.576747 3.938781 5.960585 48 H 4.611252 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414142 0.000000 9 N 9.165487 11.236734 7.634362 0.000000 10 C 1.321554 1.358127 5.708964 9.921116 0.000000 11 C 2.204493 1.320416 5.658979 11.327914 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304727 4.413365 2.976946 10.026389 4.294693 14 C 4.604099 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934632 3.173092 10.363772 6.782665 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991104 8.019418 2.306489 7.761467 7.307832 18 C 5.207084 7.343688 1.378452 6.864029 6.510042 19 C 8.227823 10.359765 6.488553 1.162767 9.069288 20 C 5.596154 7.837638 2.462669 5.394483 6.811164 21 C 6.499749 8.758606 3.732139 4.832547 7.669976 22 C 7.229032 9.479579 4.877439 3.510003 8.287616 23 C 7.167908 9.369281 5.090805 2.592461 8.130443 24 C 6.354302 8.509321 4.251788 3.512689 7.318761 25 C 5.518120 7.705859 2.870715 4.835512 6.619445 26 C 4.054977 4.392933 4.434675 11.366157 4.686263 27 C 4.436869 4.494138 5.194005 11.538958 4.815095 28 C 5.530630 5.086082 6.543595 12.854693 5.677263 29 C 6.223348 5.561141 7.216238 13.942413 6.358483 30 C 5.958080 5.475212 6.695392 13.809971 6.260954 31 C 4.942622 4.912741 5.369343 12.587760 5.475550 32 H 2.100226 2.150186 6.322136 9.609774 1.081661 33 H 3.233278 2.147509 6.161341 12.277530 3.145338 34 H 3.209977 4.980022 1.939929 8.177895 4.338848 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857943 8.908111 3.349940 7.715720 8.158522 37 H 6.858395 9.077592 4.072208 5.636128 8.055253 38 H 8.055179 10.287823 5.836282 3.489896 9.081661 39 H 6.625082 8.659687 4.892242 3.495313 7.467211 40 H 5.117408 7.194197 2.523083 5.650477 6.195331 41 H 4.219162 4.538856 4.937983 10.732934 4.603416 42 H 7.173528 6.291072 8.289606 14.944962 7.188413 43 H 6.753632 6.154167 7.454869 14.720718 7.032639 44 H 3.256413 3.964565 4.097183 10.995534 4.117108 45 H 2.506692 4.183898 2.765159 9.239673 3.738896 46 H 5.634494 6.952889 2.992045 9.638413 6.658673 47 H 6.632910 7.925450 3.468255 10.536368 7.740585 48 H 6.093628 6.953548 4.180959 11.328239 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969393 2.523559 1.504088 2.481461 17 C 7.208045 4.788175 4.820241 3.915466 4.674643 18 C 6.664434 4.388016 4.275553 3.671816 4.348051 19 C 10.364874 8.981363 8.941573 8.924030 9.262663 20 C 7.375879 5.370805 5.290337 4.935094 5.478706 21 C 8.362447 6.411666 6.534249 6.147628 6.770245 22 C 9.241426 7.494033 7.602550 7.346149 7.885107 23 C 9.245767 7.690049 7.640434 7.546368 7.933459 24 C 8.361180 6.846813 6.609640 6.600962 6.870131 25 C 7.385036 5.646672 5.353200 5.238648 5.560267 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667087 28 C 4.395229 4.725833 3.809248 4.771639 4.660697 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397954 4.398237 3.851348 4.424174 4.640333 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348770 2.649794 1.923948 2.490864 3.089807 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127568 5.746467 5.879525 4.951718 5.673793 37 H 8.603117 6.560165 6.823098 6.313135 7.049170 38 H 10.077550 8.354328 8.563910 8.277697 8.864932 39 H 8.611910 7.306345 6.952723 7.077461 7.211550 40 H 6.837031 5.160009 4.636963 4.613526 4.786586 41 H 3.993248 3.821020 2.723372 3.863665 3.820094 42 H 5.551336 6.133884 5.437069 6.177025 6.063776 43 H 5.053263 5.079350 4.700523 5.098658 5.352891 44 H 2.733062 1.091520 2.188688 2.822058 4.231915 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714168 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616182 11.505551 7.773930 32 H 6.741479 7.896108 7.011025 8.851198 7.099616 33 H 5.736687 7.635835 7.223041 11.285566 8.081095 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607066 2.939322 37 H 4.829300 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649485 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780178 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777414 8.669672 13.640842 9.878353 44 H 3.392239 5.150884 5.019918 9.901031 6.141738 45 H 2.548461 3.918938 3.537072 8.146973 4.487901 46 H 2.767501 4.802517 4.192119 8.574515 5.087112 47 H 2.691467 4.483717 4.393810 9.427052 5.577738 48 H 3.436175 5.707923 5.404757 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047084 7.940001 6.727510 27 C 8.712147 9.622833 9.383106 8.163022 7.075891 28 C 10.095524 11.006740 10.743114 9.501268 8.438006 29 C 10.854729 11.865663 11.728578 10.541324 9.396700 30 C 10.334793 11.445409 11.470926 10.378077 9.144936 31 C 8.979943 10.114067 10.200405 9.159589 7.895195 32 H 7.863271 8.312577 8.054182 7.301139 6.793868 33 H 9.097792 10.059910 10.117582 9.212759 8.157660 34 H 5.122231 6.015255 5.862931 4.746651 3.557330 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061621 8.690715 7.419076 6.433228 42 H 11.932221 12.932249 12.766460 11.558677 10.435730 43 H 11.063350 12.226196 12.334886 11.287932 10.022120 44 H 7.104899 8.264781 8.581046 7.804162 6.566975 45 H 5.426132 6.531032 6.836354 6.118685 4.925843 46 H 6.444848 7.430744 7.308452 6.149018 4.919345 47 H 6.777245 7.931297 8.083839 7.115970 5.805074 48 H 7.833631 8.935935 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264908 7.268795 33 H 3.144005 3.636080 4.050618 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318026 9.605192 10.031165 9.213569 37 H 8.343082 9.152521 10.522666 11.167960 10.523650 38 H 10.065107 10.645772 12.031840 12.861319 12.395012 39 H 8.165884 8.204645 9.489150 10.621789 10.600086 40 H 5.909477 6.141800 7.481228 8.488871 8.328956 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492179 5.717540 6.138477 5.431930 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667163 3.192813 3.930583 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517467 0.000000 33 H 3.127972 4.160725 0.000000 34 H 4.436906 4.969709 4.928098 0.000000 35 H 2.830111 7.123372 4.804311 3.491885 0.000000 36 H 7.853695 8.695367 8.562197 5.242910 5.204745 37 H 9.145784 8.313507 9.276261 5.649029 6.816194 38 H 11.047805 9.062158 10.901317 7.037898 8.943669 39 H 9.458344 7.363698 9.485206 5.033749 8.086504 40 H 7.138376 6.441018 7.567648 2.774489 5.629788 41 H 3.369232 5.303930 4.179187 3.168277 4.521699 42 H 3.390745 8.052873 4.836593 6.932970 6.062349 43 H 2.135914 8.060522 4.146365 6.558652 4.573264 44 H 2.800123 5.152983 2.699870 3.637907 2.572081 45 H 4.103609 4.586088 3.797626 2.551770 3.016624 46 H 4.248955 7.402227 6.237032 2.666748 3.062500 47 H 4.430939 8.585879 6.843247 3.901284 2.516596 48 H 3.068138 7.892709 5.739319 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315592 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816833 10.106201 7.359029 5.454688 42 H 11.094025 12.251207 13.933171 11.597921 9.507671 43 H 9.722770 11.168831 13.144498 11.562316 9.247868 44 H 6.042567 7.113356 9.072072 8.320288 6.123830 45 H 4.824901 5.522096 7.348618 6.693084 4.614357 46 H 5.813772 6.882160 8.457145 6.374367 4.037613 47 H 5.374004 6.966382 8.862345 7.533013 5.145526 48 H 6.704005 8.113989 9.926097 8.087151 5.701074 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522598 0.000000 45 H 4.568101 7.197553 6.081199 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768067 4.402616 47 H 4.898591 6.877922 5.989142 4.920124 4.819584 48 H 3.556893 5.136204 4.548399 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715633023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3522 3345. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2859 2398. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000076 -0.000000802 -0.000000621 2 9 0.000000013 0.000000019 -0.000000025 3 9 0.000000739 0.000001232 0.000000510 4 8 0.000000148 0.000000320 0.000000125 5 7 -0.000000415 -0.000000012 0.000000750 6 7 -0.000000592 0.000000323 0.000000485 7 7 -0.000000370 0.000000485 0.000001111 8 7 0.000000073 -0.000000293 -0.000000354 9 7 -0.000000384 -0.000000374 -0.000000130 10 6 -0.000000639 0.000000541 0.000001002 11 6 -0.000000504 0.000000416 0.000000765 12 6 -0.000000242 0.000000122 0.000000249 13 6 0.000000137 -0.000000031 0.000000034 14 6 0.000000220 -0.000000112 -0.000000313 15 6 0.000000577 0.000000029 -0.000000510 16 6 0.000000049 -0.000000403 -0.000000334 17 6 -0.000000306 -0.000000863 -0.000000563 18 6 -0.000000133 -0.000000513 -0.000000578 19 6 -0.000000258 -0.000000438 -0.000000118 20 6 -0.000000176 -0.000000548 -0.000000349 21 6 -0.000000397 -0.000000835 -0.000000293 22 6 -0.000000491 -0.000000750 -0.000000349 23 6 -0.000000225 -0.000000491 -0.000000218 24 6 0.000000019 -0.000000228 -0.000000100 25 6 0.000000018 -0.000000206 -0.000000297 26 6 0.000000242 0.000000387 0.000000131 27 6 0.000000451 0.000000695 0.000000260 28 6 0.000000659 0.000000906 0.000000286 29 6 0.000000553 0.000000838 0.000000334 30 6 0.000000376 0.000000528 0.000000160 31 6 0.000000262 0.000000269 0.000000056 32 1 -0.000000744 0.000000540 0.000001115 33 1 -0.000000451 0.000000436 0.000000643 34 1 0.000000110 0.000000143 -0.000000006 35 1 0.000000159 -0.000000245 -0.000000359 36 1 -0.000000360 -0.000001074 -0.000000760 37 1 -0.000000544 -0.000001044 -0.000000503 38 1 -0.000000620 -0.000000969 -0.000000390 39 1 0.000000113 0.000000036 -0.000000086 40 1 0.000000192 -0.000000039 -0.000000204 41 1 0.000000486 0.000000756 0.000000311 42 1 0.000000681 0.000001023 0.000000373 43 1 0.000000342 0.000000451 0.000000120 44 1 -0.000000370 -0.000000120 0.000000193 45 1 -0.000000388 -0.000000232 0.000000118 46 1 0.000000680 0.000000136 -0.000000444 47 1 0.000000677 -0.000000179 -0.000000755 48 1 0.000000712 0.000000171 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000037 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= 4.09D-11 DEPred=-1.11D-11 R=-3.68D+00 Trust test=-3.68D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.53203553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.155158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371011 9.380272 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097948 10.929544 5.983442 7 7 0 2.721437 12.601897 4.591108 8 7 0 -0.484289 7.381160 6.490650 9 7 0 3.759694 4.203457 11.983765 10 6 0 3.035324 11.794271 5.636920 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280771 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978834 4.687717 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106634 6.377035 10.065283 22 6 0 0.822415 5.801234 10.916235 23 6 0 2.016673 5.281576 10.396190 24 6 0 2.265171 5.349603 9.018680 25 6 0 1.326807 5.924773 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302218 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978299 11.847463 6.164138 33 1 0 0.877830 12.587124 3.489885 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212018 8.965309 4.135451 36 1 0 -2.731224 7.072864 8.956078 37 1 0 -1.014803 6.796866 10.485659 38 1 0 0.635276 5.758250 11.983825 39 1 0 3.189852 4.949281 8.616830 40 1 0 1.514945 5.971735 7.109119 41 1 0 1.957079 8.698089 2.405425 42 1 0 0.430827 10.827305 -0.992945 43 1 0 -1.601442 11.471651 0.359180 44 1 0 -0.937900 11.093218 4.816800 45 1 0 -0.267783 10.114800 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243985 6.499170 3.635059 48 1 0 -1.360442 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435523 3.911132 5.614118 2.839498 0.000000 6 N 5.901495 5.210510 6.244992 3.094269 1.350156 7 N 7.622770 5.378600 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707423 13.182716 9.039074 10.166456 10 C 7.187352 5.883316 6.222975 4.058813 2.081342 11 C 6.600508 4.068698 5.244373 3.787527 1.347138 12 C 4.086388 3.019577 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333321 9.534108 4.991320 5.910100 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279609 8.003520 9.164536 20 C 3.984008 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728521 10.848168 6.091724 7.029842 22 C 6.076025 9.956761 11.648558 6.980421 7.942024 23 C 6.766863 10.229109 11.236553 6.788435 7.994261 24 C 6.296975 9.321826 9.933923 5.631895 7.136047 25 C 4.981518 8.000379 8.992357 4.493160 6.111229 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944109 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964627 6.958422 6.885659 4.787621 3.123314 33 H 6.800494 3.471066 5.011618 4.268143 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055388 6.833740 37 H 4.426247 8.734611 11.373303 6.590905 7.275849 38 H 6.774121 10.818145 12.696039 8.001198 8.788929 39 H 7.122380 9.764970 9.777236 5.820656 7.467527 40 H 4.923665 7.381797 7.984330 3.644909 5.616420 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161941 2.314435 6.137411 3.360147 2.074142 45 H 3.484481 3.837616 6.773776 2.732959 2.039983 46 H 4.214184 4.653053 5.476694 2.616752 5.173927 47 H 3.468729 4.393656 6.576746 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165453 11.236688 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921070 0.000000 11 C 2.204493 1.320416 5.658969 11.327881 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782666 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991107 8.019427 2.306489 7.761469 7.307836 18 C 5.207076 7.343682 1.378452 6.864030 6.510033 19 C 8.227791 10.359724 6.488553 1.162767 9.069245 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499765 8.758623 3.732142 4.832547 7.669990 22 C 7.229038 9.479585 4.877441 3.510003 8.287619 23 C 7.167879 9.369246 5.090806 2.592461 8.130406 24 C 6.354240 8.509250 4.251786 3.512689 7.318687 25 C 5.518060 7.705794 2.870711 4.835513 6.619376 26 C 4.054986 4.392936 4.434674 11.366152 4.686272 27 C 4.436881 4.494138 5.194003 11.538952 4.815106 28 C 5.530644 5.086085 6.543593 12.854688 5.677277 29 C 6.223361 5.561149 7.216237 13.942407 6.358499 30 C 5.958091 5.475224 6.695392 13.809965 6.260968 31 C 4.942631 4.912750 5.369342 12.587755 5.475561 32 H 2.100226 2.150186 6.322117 9.609718 1.081661 33 H 3.233278 2.147509 6.161333 12.277500 3.145338 34 H 3.209971 4.980007 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857948 8.908125 3.349940 7.715724 8.158528 37 H 6.858440 9.077643 4.072215 5.636126 8.055300 38 H 8.055203 10.287850 5.836286 3.489895 9.081685 39 H 6.624993 8.659584 4.892237 3.495314 7.467104 40 H 5.117315 7.194098 2.523077 5.650477 6.195228 41 H 4.219175 4.538850 4.937980 10.732928 4.603424 42 H 7.173542 6.291081 8.289605 14.944956 7.188430 43 H 6.753642 6.154181 7.454869 14.720713 7.032654 44 H 3.256411 3.964567 4.097184 10.995526 4.117108 45 H 2.506689 4.183898 2.765154 9.239665 3.738893 46 H 5.634497 6.952883 2.992054 9.638429 6.658672 47 H 6.632910 7.925448 3.468262 10.536382 7.740584 48 H 6.093634 6.953549 4.180965 11.328252 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364844 8.981353 8.941569 8.924031 9.262674 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362468 6.411688 6.534262 6.147633 6.770245 22 C 9.241436 7.494048 7.602559 7.346153 7.885110 23 C 9.245742 7.690042 7.640430 7.546369 7.933468 24 C 8.361124 6.846785 6.609624 6.600960 6.870147 25 C 7.384983 5.646642 5.353182 5.238646 5.560283 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623594 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703087 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348757 2.649792 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127586 5.746482 5.879530 4.951717 5.673785 37 H 8.603168 6.560208 6.823123 6.313144 7.049166 38 H 10.077578 8.354355 8.563926 8.277703 8.864931 39 H 8.611826 7.306300 6.952695 7.077457 7.211570 40 H 6.836947 5.159957 4.636928 4.613520 4.786610 41 H 3.993237 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053272 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896107 7.011011 8.851146 7.099591 33 H 5.736690 7.635853 7.223044 11.285540 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878354 44 H 3.392248 5.150904 5.019927 9.901024 6.141742 45 H 2.548463 3.918953 3.537077 8.146966 4.487901 46 H 2.767502 4.802512 4.192122 8.574530 5.087120 47 H 2.691465 4.483706 4.393809 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095534 11.006748 10.743110 9.501252 8.437989 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334805 11.445418 11.470922 10.378062 9.144921 31 C 8.979956 10.114076 10.200402 9.159574 7.895180 32 H 7.863281 8.312575 8.054136 7.301055 6.793791 33 H 9.097815 10.059922 10.117561 9.212708 8.157613 34 H 5.122242 6.015263 5.862927 4.746634 3.557310 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690710 7.419058 6.433209 42 H 11.932232 12.932257 12.766457 11.558661 10.435716 43 H 11.063363 12.226206 12.334884 11.287918 10.022107 44 H 7.104925 8.264799 8.581042 7.804138 6.566951 45 H 5.426157 6.531050 6.836349 6.118658 4.925814 46 H 6.444850 7.430749 7.308465 6.149039 4.919366 47 H 6.777239 7.931295 8.083850 7.115993 5.805097 48 H 7.833633 8.935939 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657092 6.495060 7.264928 7.268812 33 H 3.143996 3.636062 4.050600 4.069360 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343107 9.152543 10.522688 11.167983 10.523674 38 H 10.065123 10.645787 12.031855 12.861334 12.395028 39 H 8.165857 8.204616 9.489122 10.621763 10.600060 40 H 5.909446 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969700 4.928084 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853701 8.695368 8.562219 5.242912 5.204745 37 H 9.145809 8.313552 9.276314 5.649050 6.816202 38 H 11.047820 9.062179 10.901348 7.037911 8.943673 39 H 9.458319 7.363577 9.485129 5.033722 8.086497 40 H 7.138349 6.440907 7.567572 2.774447 5.629781 41 H 3.369232 5.303943 4.179165 3.168276 4.521699 42 H 3.390745 8.052895 4.836583 6.932970 6.062351 43 H 2.135914 8.060539 4.146370 6.558652 4.573267 44 H 2.800121 5.152982 2.699877 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551769 3.016618 46 H 4.248950 7.402227 6.237020 2.666754 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516597 48 H 3.068134 7.892716 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358998 5.454652 42 H 11.094028 12.251229 13.933186 11.597895 9.507644 43 H 9.722777 11.168855 13.144514 11.562292 9.247844 44 H 6.042589 7.113404 9.072101 8.320248 6.123786 45 H 4.824917 5.522143 7.348647 6.693041 4.614305 46 H 5.813766 6.882156 8.457146 6.374394 4.037644 47 H 5.373990 6.966364 8.862336 7.533046 5.145564 48 H 6.703998 8.113987 9.926098 8.087171 5.701094 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556896 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717723441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000012 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000175 -0.000000756 -0.000000662 2 9 0.000000066 -0.000000026 -0.000000060 3 9 0.000000823 0.000001211 0.000000449 4 8 0.000000221 0.000000255 0.000000112 5 7 -0.000000389 0.000000388 0.000000390 6 7 -0.000000451 0.000000163 0.000000828 7 7 -0.000000770 0.000000664 0.000000969 8 7 -0.000000030 -0.000000309 -0.000000287 9 7 -0.000000302 -0.000000416 -0.000000067 10 6 -0.000000611 0.000000326 0.000000954 11 6 -0.000000445 0.000000345 0.000000755 12 6 -0.000000304 -0.000000162 0.000000197 13 6 0.000000064 0.000000306 0.000000051 14 6 0.000000206 -0.000000154 -0.000000317 15 6 0.000000614 -0.000000009 -0.000000501 16 6 0.000000113 -0.000000368 -0.000000450 17 6 -0.000000153 -0.000000837 -0.000000662 18 6 -0.000000104 -0.000000619 -0.000000351 19 6 -0.000000317 -0.000000439 -0.000000157 20 6 -0.000000181 -0.000000531 -0.000000340 21 6 -0.000000400 -0.000000757 -0.000000512 22 6 -0.000000380 -0.000000778 -0.000000338 23 6 -0.000000305 -0.000000434 -0.000000212 24 6 -0.000000087 -0.000000185 -0.000000230 25 6 0.000000006 -0.000000289 -0.000000190 26 6 0.000000290 0.000000360 0.000000131 27 6 0.000000459 0.000000691 0.000000264 28 6 0.000000541 0.000000930 0.000000409 29 6 0.000000576 0.000000839 0.000000278 30 6 0.000000378 0.000000516 0.000000174 31 6 0.000000201 0.000000332 0.000000108 32 1 -0.000000681 0.000000548 0.000001151 33 1 -0.000000339 0.000000381 0.000000785 34 1 0.000000122 0.000000116 0.000000038 35 1 0.000000129 -0.000000255 -0.000000368 36 1 -0.000000305 -0.000001112 -0.000000727 37 1 -0.000000545 -0.000000999 -0.000000494 38 1 -0.000000604 -0.000000953 -0.000000369 39 1 0.000000098 0.000000007 -0.000000055 40 1 0.000000159 -0.000000045 -0.000000190 41 1 0.000000489 0.000000772 0.000000294 42 1 0.000000684 0.000001015 0.000000377 43 1 0.000000334 0.000000443 0.000000141 44 1 -0.000000334 -0.000000133 0.000000171 45 1 -0.000000412 -0.000000189 0.000000170 46 1 0.000000663 0.000000146 -0.000000458 47 1 0.000000665 -0.000000175 -0.000000748 48 1 0.000000721 0.000000173 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000484 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 0.000000032 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= -2.05D-11 DEPred=-1.16D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.86614103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000023 0.000004 NO Predicted change in Energy=-8.412955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976570 6.690079 2 9 0 -2.017278 10.804798 2.789886 3 9 0 2.371021 9.380284 -0.060155 4 8 0 1.086116 8.435274 4.457244 5 7 0 1.114031 11.201020 5.099611 6 7 0 2.097946 10.929554 5.983432 7 7 0 2.721411 12.601923 4.591105 8 7 0 -0.484286 7.381153 6.490649 9 7 0 3.759682 4.203431 11.983763 10 6 0 3.035313 11.794292 5.636909 11 6 0 1.504531 12.195404 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355675 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181127 7.280782 8.049671 18 6 0 -0.860604 7.035205 7.770818 19 6 0 2.978825 4.687696 11.271179 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106617 6.377066 10.065287 22 6 0 0.822429 5.801260 10.916239 23 6 0 2.016667 5.281562 10.396190 24 6 0 2.265149 5.349556 9.018674 25 6 0 1.326789 5.924732 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176792 9.302224 1.959866 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978291 11.847489 6.164122 33 1 0 0.877797 12.587141 3.489895 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731216 7.072880 8.956084 37 1 0 -1.014771 6.796930 10.485665 38 1 0 0.635303 5.758302 11.983833 39 1 0 3.189816 4.949202 8.616822 40 1 0 1.514914 5.971668 7.109110 41 1 0 1.957088 8.698099 2.405430 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471645 0.359179 44 1 0 -0.937909 11.093211 4.816803 45 1 0 -0.267782 10.114798 6.135104 46 1 0 -0.468124 6.498716 3.631736 47 1 0 -2.243969 6.499159 3.635057 48 1 0 -1.360424 7.415289 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435510 3.911128 5.614115 2.839501 0.000000 6 N 5.901489 5.210506 6.244978 3.094266 1.350156 7 N 7.622756 5.378589 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182721 9.039079 10.166478 10 C 7.187344 5.883308 6.222962 4.058815 2.081342 11 C 6.600491 4.068688 5.244379 3.787537 1.347137 12 C 4.086373 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333314 9.534108 4.991318 5.910092 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589319 12.279614 8.003524 9.164557 20 C 3.984007 7.639901 9.493464 4.770420 6.039051 21 C 4.701756 8.728511 10.848160 6.091714 7.029826 22 C 6.076025 9.956753 11.648552 6.980414 7.942015 23 C 6.766862 10.229111 11.236557 6.788439 7.994278 24 C 6.296973 9.321838 9.933937 5.631911 7.136089 25 C 4.981516 8.000391 8.992371 4.493178 6.111270 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645131 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920039 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964623 6.958414 6.885639 4.787621 3.123314 33 H 6.800472 3.471055 5.011637 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833729 37 H 4.426249 8.734589 11.373286 6.590885 7.275809 38 H 6.774122 10.818132 12.696027 8.001185 8.788907 39 H 7.122378 9.764989 9.777261 5.820682 7.467589 40 H 4.923662 7.381817 7.984356 3.644944 5.616487 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869623 4.505945 2.593898 5.987967 6.142119 43 H 7.358553 2.554592 4.508891 5.765124 5.469801 44 H 4.161920 2.314435 6.137414 3.360147 2.074141 45 H 3.484467 3.837619 6.773775 2.732957 2.039984 46 H 4.214193 4.653056 5.476699 2.616751 5.173929 47 H 3.468744 4.393657 6.576747 3.938781 5.960585 48 H 4.611251 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414140 0.000000 9 N 9.165483 11.236728 7.634362 0.000000 10 C 1.321554 1.358127 5.708962 9.921111 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377889 10.060028 3.468596 13 C 3.304727 4.413364 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934631 3.173093 10.363773 6.782665 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991105 8.019420 2.306489 7.761468 7.307834 18 C 5.207084 7.343688 1.378452 6.864029 6.510042 19 C 8.227819 10.359761 6.488553 1.162767 9.069283 20 C 5.596153 7.837636 2.462669 5.394483 6.811162 21 C 6.499753 8.758610 3.732139 4.832547 7.669980 22 C 7.229034 9.479582 4.877439 3.510003 8.287618 23 C 7.167904 9.369277 5.090806 2.592461 8.130439 24 C 6.354293 8.509311 4.251787 3.512689 7.318751 25 C 5.518111 7.705850 2.870714 4.835512 6.619435 26 C 4.054977 4.392933 4.434675 11.366156 4.686264 27 C 4.436869 4.494138 5.194004 11.538957 4.815096 28 C 5.530631 5.086082 6.543594 12.854693 5.677264 29 C 6.223349 5.561141 7.216237 13.942412 6.358485 30 C 5.958080 5.475213 6.695392 13.809970 6.260955 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609768 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209976 4.980020 1.939928 8.177894 4.338847 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857944 8.908114 3.349940 7.715720 8.158524 37 H 6.858403 9.077601 4.072210 5.636127 8.055262 38 H 8.055184 10.287829 5.836283 3.489896 9.081667 39 H 6.625069 8.659673 4.892241 3.495313 7.467196 40 H 5.117393 7.194183 2.523082 5.650477 6.195316 41 H 4.219163 4.538855 4.937982 10.732933 4.603416 42 H 7.173529 6.291072 8.289605 14.944961 7.188415 43 H 6.753633 6.154168 7.454869 14.720718 7.032640 44 H 3.256413 3.964565 4.097183 10.995533 4.117108 45 H 2.506692 4.183898 2.765158 9.239672 3.738895 46 H 5.634494 6.952888 2.992046 9.638415 6.658672 47 H 6.632910 7.925449 3.468256 10.536370 7.740585 48 H 6.093628 6.953548 4.180960 11.328241 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788177 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364871 8.981362 8.941573 8.924030 9.262664 20 C 7.375878 5.370805 5.290337 4.935094 5.478706 21 C 8.362451 6.411670 6.534251 6.147629 6.770245 22 C 9.241428 7.494035 7.602551 7.346150 7.885108 23 C 9.245765 7.690048 7.640433 7.546368 7.933460 24 C 8.361172 6.846809 6.609638 6.600961 6.870133 25 C 7.385028 5.646667 5.353198 5.238648 5.560269 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667087 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397954 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878674 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746469 5.879526 4.951718 5.673791 37 H 8.603125 6.560172 6.823102 6.313136 7.049170 38 H 10.077555 8.354333 8.563913 8.277698 8.864932 39 H 8.611898 7.306338 6.952718 7.077460 7.211553 40 H 6.837019 5.160001 4.636957 4.613525 4.786589 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133884 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741479 7.896109 7.011024 8.851192 7.099614 33 H 5.736687 7.635838 7.223042 11.285563 8.081095 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392240 5.150887 5.019919 9.901030 6.141739 45 H 2.548462 3.918941 3.537073 8.146972 4.487901 46 H 2.767501 4.802516 4.192119 8.574517 5.087113 47 H 2.691467 4.483715 4.393809 9.427053 5.577738 48 H 3.436175 5.707922 5.404757 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383105 8.163019 7.075888 28 C 10.095525 11.006741 10.743113 9.501266 8.438003 29 C 10.854731 11.865664 11.728578 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863275 8.312579 8.054177 7.301127 6.793857 33 H 9.097796 10.059912 10.117580 9.212752 8.157653 34 H 5.122233 6.015256 5.862930 4.746649 3.557327 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690715 7.419073 6.433225 42 H 11.932223 12.932250 12.766460 11.558675 10.435728 43 H 11.063352 12.226198 12.334886 11.287930 10.022118 44 H 7.104903 8.264784 8.581045 7.804158 6.566971 45 H 5.426136 6.531035 6.836354 6.118681 4.925838 46 H 6.444848 7.430744 7.308453 6.149021 4.919348 47 H 6.777244 7.931297 8.083841 7.115973 5.805077 48 H 7.833631 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657078 6.495042 7.264910 7.268797 33 H 3.144004 3.636078 4.050616 4.069369 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343086 9.152524 10.522670 11.167964 10.523653 38 H 10.065109 10.645774 12.031843 12.861321 12.395015 39 H 8.165880 8.204641 9.489145 10.621785 10.600082 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436906 4.969708 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695368 8.562200 5.242910 5.204745 37 H 9.145788 8.313516 9.276269 5.649032 6.816195 38 H 11.047807 9.062164 10.901323 7.037900 8.943670 39 H 9.458340 7.363681 9.485195 5.033745 8.086503 40 H 7.138372 6.441002 7.567637 2.774483 5.629787 41 H 3.369232 5.303931 4.179184 3.168276 4.521699 42 H 3.390745 8.052875 4.836592 6.932970 6.062349 43 H 2.135914 8.060524 4.146365 6.558652 4.573265 44 H 2.800123 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402227 6.237030 2.666749 3.062500 47 H 4.430939 8.585879 6.843246 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359024 5.454682 42 H 11.094025 12.251210 13.933174 11.597917 9.507667 43 H 9.722771 11.168834 13.144500 11.562312 9.247864 44 H 6.042570 7.113363 9.072076 8.320282 6.123823 45 H 4.824904 5.522103 7.348622 6.693077 4.614349 46 H 5.813771 6.882159 8.457145 6.374371 4.037617 47 H 5.374001 6.966379 8.862344 7.533018 5.145531 48 H 6.704004 8.113989 9.926097 8.087154 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819584 48 H 3.556894 5.136204 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715933285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000802 -0.000000628 2 9 0.000000026 0.000000013 -0.000000027 3 9 0.000000747 0.000001231 0.000000503 4 8 0.000000151 0.000000315 0.000000126 5 7 -0.000000444 -0.000000017 0.000000697 6 7 -0.000000598 0.000000332 0.000000518 7 7 -0.000000379 0.000000470 0.000001103 8 7 0.000000067 -0.000000298 -0.000000343 9 7 -0.000000366 -0.000000385 -0.000000114 10 6 -0.000000611 0.000000566 0.000000973 11 6 -0.000000483 0.000000437 0.000000810 12 6 -0.000000252 0.000000095 0.000000239 13 6 0.000000127 -0.000000015 0.000000028 14 6 0.000000226 -0.000000107 -0.000000312 15 6 0.000000577 0.000000025 -0.000000510 16 6 0.000000026 -0.000000391 -0.000000365 17 6 -0.000000279 -0.000000867 -0.000000573 18 6 -0.000000140 -0.000000529 -0.000000525 19 6 -0.000000264 -0.000000437 -0.000000121 20 6 -0.000000174 -0.000000547 -0.000000353 21 6 -0.000000399 -0.000000824 -0.000000327 22 6 -0.000000501 -0.000000742 -0.000000341 23 6 -0.000000225 -0.000000490 -0.000000220 24 6 0.000000011 -0.000000224 -0.000000129 25 6 0.000000001 -0.000000206 -0.000000282 26 6 0.000000236 0.000000391 0.000000124 27 6 0.000000447 0.000000697 0.000000264 28 6 0.000000655 0.000000904 0.000000298 29 6 0.000000554 0.000000840 0.000000325 30 6 0.000000372 0.000000529 0.000000165 31 6 0.000000258 0.000000266 0.000000068 32 1 -0.000000745 0.000000538 0.000001114 33 1 -0.000000442 0.000000428 0.000000661 34 1 0.000000112 0.000000140 0.000000003 35 1 0.000000160 -0.000000245 -0.000000360 36 1 -0.000000353 -0.000001075 -0.000000762 37 1 -0.000000540 -0.000001043 -0.000000502 38 1 -0.000000618 -0.000000969 -0.000000383 39 1 0.000000115 0.000000031 -0.000000083 40 1 0.000000191 -0.000000042 -0.000000201 41 1 0.000000485 0.000000759 0.000000308 42 1 0.000000682 0.000001023 0.000000370 43 1 0.000000340 0.000000451 0.000000120 44 1 -0.000000367 -0.000000123 0.000000190 45 1 -0.000000391 -0.000000232 0.000000122 46 1 0.000000679 0.000000136 -0.000000445 47 1 0.000000676 -0.000000180 -0.000000754 48 1 0.000000713 0.000000172 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000031 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= 1.23D-11 DEPred=-8.41D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.73776911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 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2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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=-7.730195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371011 9.380272 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097948 10.929544 5.983442 7 7 0 2.721436 12.601897 4.591108 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759694 4.203456 11.983765 10 6 0 3.035324 11.794271 5.636919 11 6 0 1.504554 12.195388 4.278945 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280771 8.049667 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687716 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377036 10.065283 22 6 0 0.822415 5.801236 10.916235 23 6 0 2.016673 5.281576 10.396190 24 6 0 2.265170 5.349601 9.018679 25 6 0 1.326807 5.924772 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978299 11.847463 6.164138 33 1 0 0.877829 12.587125 3.489886 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731224 7.072864 8.956078 37 1 0 -1.014802 6.796869 10.485659 38 1 0 0.635277 5.758252 11.983826 39 1 0 3.189850 4.949278 8.616830 40 1 0 1.514943 5.971732 7.109118 41 1 0 1.957079 8.698090 2.405425 42 1 0 0.430827 10.827306 -0.992945 43 1 0 -1.601442 11.471651 0.359180 44 1 0 -0.937900 11.093218 4.816800 45 1 0 -0.267783 10.114800 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243984 6.499169 3.635059 48 1 0 -1.360441 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435522 3.911132 5.614118 2.839498 0.000000 6 N 5.901495 5.210510 6.244992 3.094269 1.350156 7 N 7.622770 5.378600 5.668859 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182716 9.039074 10.166456 10 C 7.187352 5.883316 6.222975 4.058813 2.081342 11 C 6.600507 4.068698 5.244374 3.787528 1.347138 12 C 4.086388 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333321 9.534108 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328088 19 C 8.191613 11.589315 12.279610 8.003520 9.164536 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728521 10.848168 6.091723 7.029841 22 C 6.076025 9.956760 11.648558 6.980421 7.942023 23 C 6.766863 10.229108 11.236554 6.788435 7.994261 24 C 6.296975 9.321827 9.933924 5.631896 7.136049 25 C 4.981517 8.000380 8.992358 4.493161 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964627 6.958422 6.885658 4.787620 3.123314 33 H 6.800493 3.471066 5.011619 4.268144 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833739 37 H 4.426247 8.734609 11.373302 6.590904 7.275846 38 H 6.774121 10.818144 12.696039 8.001197 8.788927 39 H 7.122380 9.764970 9.777238 5.820657 7.467529 40 H 4.923665 7.381798 7.984332 3.644910 5.616423 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161941 2.314434 6.137411 3.360147 2.074142 45 H 3.484480 3.837616 6.773776 2.732959 2.039983 46 H 4.214185 4.653053 5.476694 2.616752 5.173927 47 H 3.468729 4.393657 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165453 11.236689 7.634363 0.000000 10 C 1.321554 1.358126 5.708948 9.921070 0.000000 11 C 2.204493 1.320416 5.658969 11.327881 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468596 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782665 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991106 8.019426 2.306489 7.761469 7.307835 18 C 5.207076 7.343682 1.378452 6.864030 6.510032 19 C 8.227791 10.359724 6.488553 1.162767 9.069245 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499763 8.758622 3.732142 4.832547 7.669989 22 C 7.229037 9.479584 4.877441 3.510003 8.287618 23 C 7.167879 9.369247 5.090806 2.592461 8.130406 24 C 6.354242 8.509252 4.251786 3.512689 7.318689 25 C 5.518061 7.705795 2.870712 4.835513 6.619378 26 C 4.054986 4.392936 4.434674 11.366152 4.686272 27 C 4.436881 4.494138 5.194003 11.538952 4.815105 28 C 5.530644 5.086086 6.543593 12.854688 5.677277 29 C 6.223361 5.561149 7.216237 13.942408 6.358499 30 C 5.958090 5.475224 6.695392 13.809965 6.260968 31 C 4.942631 4.912750 5.369342 12.587755 5.475560 32 H 2.100226 2.150186 6.322117 9.609719 1.081661 33 H 3.233278 2.147509 6.161333 12.277501 3.145338 34 H 3.209971 4.980007 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857947 8.908124 3.349940 7.715724 8.158528 37 H 6.858438 9.077641 4.072215 5.636127 8.055298 38 H 8.055201 10.287848 5.836286 3.489895 9.081683 39 H 6.624996 8.659587 4.892238 3.495314 7.467107 40 H 5.117317 7.194101 2.523077 5.650477 6.195231 41 H 4.219175 4.538851 4.937980 10.732929 4.603424 42 H 7.173542 6.291082 8.289605 14.944957 7.188430 43 H 6.753642 6.154181 7.454869 14.720713 7.032653 44 H 3.256411 3.964567 4.097184 10.995526 4.117109 45 H 2.506689 4.183898 2.765154 9.239665 3.738894 46 H 5.634496 6.952883 2.992054 9.638428 6.658672 47 H 6.632910 7.925448 3.468262 10.536382 7.740584 48 H 6.093633 6.953549 4.180965 11.328251 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664432 4.388021 4.275554 3.671817 4.348053 19 C 10.364844 8.981353 8.941569 8.924031 9.262674 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362467 6.411687 6.534262 6.147633 6.770245 22 C 9.241435 7.494047 7.602558 7.346153 7.885110 23 C 9.245743 7.690042 7.640430 7.546369 7.933468 24 C 8.361125 6.846786 6.609624 6.600960 6.870147 25 C 7.384984 5.646643 5.353183 5.238646 5.560282 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703087 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915728 34 H 4.348757 2.649792 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603166 6.560207 6.823122 6.313143 7.049166 38 H 10.077577 8.354354 8.563926 8.277702 8.864932 39 H 8.611828 7.306301 6.952696 7.077457 7.211570 40 H 6.836950 5.159959 4.636929 4.613520 4.786609 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053272 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896107 7.011011 8.851146 7.099591 33 H 5.736690 7.635853 7.223044 11.285540 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640837 9.878353 44 H 3.392248 5.150904 5.019927 9.901024 6.141742 45 H 2.548463 3.918952 3.537077 8.146966 4.487901 46 H 2.767501 4.802512 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393810 9.427064 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727494 27 C 8.712157 9.622840 9.383102 8.163005 7.075874 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865671 11.728574 10.541308 9.396686 30 C 10.334805 11.445417 11.470922 10.378063 9.144922 31 C 8.979955 10.114075 10.200402 9.159574 7.895180 32 H 7.863280 8.312574 8.054137 7.301056 6.793793 33 H 9.097813 10.059921 10.117561 9.212709 8.157614 34 H 5.122242 6.015262 5.862927 4.746635 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419059 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287918 10.022107 44 H 7.104924 8.264798 8.581042 7.804138 6.566952 45 H 5.426156 6.531049 6.836349 6.118659 4.925815 46 H 6.444850 7.430749 7.308465 6.149039 4.919365 47 H 6.777239 7.931295 8.083850 7.115992 5.805097 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495059 7.264927 7.268811 33 H 3.143997 3.636063 4.050602 4.069361 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213574 37 H 8.343106 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395027 39 H 8.165858 8.204617 9.489123 10.621764 10.600061 40 H 5.909447 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969699 4.928084 0.000000 35 H 2.830113 7.123371 4.804317 3.491884 0.000000 36 H 7.853701 8.695368 8.562219 5.242912 5.204745 37 H 9.145808 8.313549 9.276311 5.649050 6.816201 38 H 11.047820 9.062177 10.901346 7.037911 8.943673 39 H 9.458320 7.363580 9.485131 5.033723 8.086498 40 H 7.138350 6.440910 7.567574 2.774448 5.629781 41 H 3.369232 5.303943 4.179167 3.168277 4.521699 42 H 3.390745 8.052894 4.836584 6.932971 6.062351 43 H 2.135914 8.060539 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402227 6.237021 2.666754 3.062500 47 H 4.430937 8.585878 6.843245 3.901288 2.516596 48 H 3.068134 7.892715 5.739313 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106215 7.359000 5.454653 42 H 11.094028 12.251228 13.933186 11.597896 9.507645 43 H 9.722776 11.168854 13.144513 11.562293 9.247844 44 H 6.042589 7.113402 9.072100 8.320250 6.123788 45 H 4.824917 5.522141 7.348646 6.693043 4.614307 46 H 5.813766 6.882156 8.457146 6.374393 4.037643 47 H 5.373991 6.966365 8.862337 7.533045 5.145563 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717702919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000009 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3161 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000153 -0.000000764 -0.000000634 2 9 0.000000046 -0.000000020 -0.000000058 3 9 0.000000813 0.000001216 0.000000459 4 8 0.000000224 0.000000268 0.000000103 5 7 -0.000000437 0.000000331 0.000000468 6 7 -0.000000462 0.000000137 0.000000781 7 7 -0.000000695 0.000000609 0.000001101 8 7 0.000000006 -0.000000313 -0.000000319 9 7 -0.000000347 -0.000000387 -0.000000108 10 6 -0.000000601 0.000000444 0.000000866 11 6 -0.000000419 0.000000339 0.000000721 12 6 -0.000000278 -0.000000111 0.000000207 13 6 0.000000063 0.000000249 0.000000038 14 6 0.000000206 -0.000000149 -0.000000318 15 6 0.000000597 0.000000003 -0.000000503 16 6 0.000000104 -0.000000373 -0.000000432 17 6 -0.000000198 -0.000000832 -0.000000652 18 6 -0.000000124 -0.000000604 -0.000000363 19 6 -0.000000075 -0.000000586 0.000000061 20 6 -0.000000180 -0.000000538 -0.000000315 21 6 -0.000000431 -0.000000734 -0.000000550 22 6 -0.000000551 -0.000000699 -0.000000288 23 6 -0.000000354 -0.000000410 -0.000000259 24 6 -0.000000046 -0.000000186 -0.000000384 25 6 -0.000000057 -0.000000246 -0.000000234 26 6 0.000000284 0.000000369 0.000000133 27 6 0.000000461 0.000000693 0.000000259 28 6 0.000000553 0.000000932 0.000000391 29 6 0.000000572 0.000000838 0.000000290 30 6 0.000000382 0.000000513 0.000000170 31 6 0.000000219 0.000000328 0.000000093 32 1 -0.000000714 0.000000535 0.000001144 33 1 -0.000000376 0.000000397 0.000000747 34 1 0.000000114 0.000000113 0.000000041 35 1 0.000000133 -0.000000257 -0.000000365 36 1 -0.000000300 -0.000001103 -0.000000744 37 1 -0.000000521 -0.000001001 -0.000000491 38 1 -0.000000585 -0.000000955 -0.000000323 39 1 0.000000139 -0.000000029 -0.000000058 40 1 0.000000165 -0.000000061 -0.000000191 41 1 0.000000495 0.000000769 0.000000300 42 1 0.000000683 0.000001016 0.000000378 43 1 0.000000332 0.000000443 0.000000138 44 1 -0.000000342 -0.000000129 0.000000172 45 1 -0.000000412 -0.000000198 0.000000184 46 1 0.000000674 0.000000139 -0.000000455 47 1 0.000000672 -0.000000172 -0.000000750 48 1 0.000000722 0.000000171 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000044 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= -1.55D-11 DEPred=-7.73D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 6.39D-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 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.82802837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11719 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96211 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000033 0.000004 NO Predicted change in Energy=-1.717220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976574 6.690079 2 9 0 -2.017280 10.804794 2.789884 3 9 0 2.371027 9.380291 -0.060152 4 8 0 1.086117 8.435275 4.457245 5 7 0 1.114026 11.201022 5.099612 6 7 0 2.097943 10.929557 5.983432 7 7 0 2.721402 12.601930 4.591109 8 7 0 -0.484285 7.381149 6.490647 9 7 0 3.759680 4.203424 11.983762 10 6 0 3.035307 11.794298 5.636910 11 6 0 1.504523 12.195409 4.278950 12 6 0 -0.112851 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348767 8.336824 4.372330 15 6 0 -1.355670 7.109362 3.451678 16 6 0 -1.468503 7.891448 5.803966 17 6 0 -2.181124 7.280787 8.049672 18 6 0 -0.860603 7.035206 7.770817 19 6 0 2.978823 4.687690 11.271178 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106608 6.377083 10.065288 22 6 0 0.822437 5.801276 10.916240 23 6 0 2.016666 5.281558 10.396189 24 6 0 2.265140 5.349534 9.018671 25 6 0 1.326781 5.924712 8.175829 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176794 9.302228 1.959868 28 6 0 1.284520 9.731909 0.645658 29 6 0 0.311477 10.509843 0.036801 30 6 0 -0.808046 10.865454 0.782487 31 6 0 -0.913193 10.435047 2.095240 32 1 0 3.978286 11.847495 6.164122 33 1 0 0.877788 12.587147 3.489900 34 1 0 0.930485 8.013150 5.323460 35 1 0 -2.212013 8.965294 4.135442 36 1 0 -2.731213 7.072887 8.956086 37 1 0 -1.014753 6.796963 10.485668 38 1 0 0.635318 5.758332 11.983836 39 1 0 3.189799 4.949165 8.616816 40 1 0 1.514898 5.971635 7.109105 41 1 0 1.957092 8.698104 2.405432 42 1 0 0.430835 10.827311 -0.992941 43 1 0 -1.601443 11.471642 0.359178 44 1 0 -0.937913 11.093208 4.816802 45 1 0 -0.267786 10.114796 6.135104 46 1 0 -0.468118 6.498714 3.631736 47 1 0 -2.243963 6.499155 3.635054 48 1 0 -1.360417 7.415285 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909560 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790711 0.000000 5 N 5.435503 3.911128 5.614114 2.839502 0.000000 6 N 5.901483 5.210506 6.244974 3.094265 1.350156 7 N 7.622749 5.378589 5.668858 4.478068 2.191980 8 N 2.556528 5.269446 7.420400 2.777061 4.368181 9 N 9.351331 12.707428 13.182722 9.039080 10.166483 10 C 7.187338 5.883308 6.222959 4.058815 2.081342 11 C 6.600483 4.068688 5.244380 3.787540 1.347137 12 C 4.086367 3.019577 5.827838 2.423105 1.444258 13 C 4.035694 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879845 2.438353 3.846807 15 C 3.717686 3.812075 5.601637 2.954917 5.055370 16 C 1.739097 4.227698 7.165649 2.938621 4.256625 17 C 1.715562 6.333311 9.534109 4.991317 5.910086 18 C 2.544037 6.352747 8.790161 4.090193 5.328088 19 C 8.191612 11.589320 12.279615 8.003525 9.164561 20 C 3.984007 7.639900 9.493464 4.770419 6.039051 21 C 4.701756 8.728505 10.848155 6.091708 7.029813 22 C 6.076025 9.956749 11.648547 6.980409 7.942006 23 C 6.766862 10.229112 11.236558 6.788439 7.994282 24 C 6.296972 9.321843 9.933943 5.631918 7.136105 25 C 4.981515 8.000396 8.992377 4.493186 6.111287 26 C 5.262790 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645131 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693087 29 C 7.835973 3.617952 2.350964 4.944110 5.172414 30 C 6.920038 2.344263 3.608636 4.795567 4.737566 31 C 5.599667 1.355821 4.067471 3.684480 3.704401 32 H 7.964617 6.958414 6.885635 4.787621 3.123314 33 H 6.800465 3.471055 5.011642 4.268160 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200988 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450496 7.242849 10.613646 6.055384 6.833722 37 H 4.426249 8.734578 11.373276 6.590874 7.275784 38 H 6.774122 10.818124 12.696020 8.001177 8.788890 39 H 7.122377 9.764999 9.777272 5.820694 7.467615 40 H 4.923660 7.381828 7.984368 3.644961 5.616516 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869623 4.505945 2.593898 5.987967 6.142118 43 H 7.358551 2.554592 4.508891 5.765124 5.469801 44 H 4.161912 2.314436 6.137414 3.360147 2.074141 45 H 3.484460 3.837619 6.773774 2.732957 2.039984 46 H 4.214197 4.653057 5.476702 2.616750 5.173929 47 H 3.468751 4.393657 6.576748 3.938781 5.960585 48 H 4.611255 3.474216 4.883682 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417733 6.414143 0.000000 9 N 9.165489 11.236736 7.634363 0.000000 10 C 1.321554 1.358126 5.708964 9.921119 0.000000 11 C 2.204493 1.320416 5.658980 11.327916 2.085245 12 C 2.429163 3.602034 3.377890 10.060031 3.468596 13 C 3.304726 4.413365 2.976946 10.026390 4.294692 14 C 4.604098 5.899600 2.479498 10.055601 5.724805 15 C 5.738562 6.934632 3.173091 10.363770 6.782664 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991100 8.019413 2.306489 7.761468 7.307828 18 C 5.207082 7.343686 1.378451 6.864030 6.510041 19 C 8.227825 10.359768 6.488553 1.162767 9.069291 20 C 5.596153 7.837637 2.462670 5.394483 6.811163 21 C 6.499739 8.758596 3.732138 4.832547 7.669965 22 C 7.229023 9.479571 4.877438 3.510004 8.287607 23 C 7.167909 9.369283 5.090806 2.592462 8.130445 24 C 6.354312 8.509332 4.251789 3.512689 7.318773 25 C 5.518131 7.705870 2.870716 4.835513 6.619457 26 C 4.054976 4.392933 4.434675 11.366158 4.686262 27 C 4.436866 4.494139 5.194005 11.538958 4.815093 28 C 5.530628 5.086082 6.543595 12.854694 5.677261 29 C 6.223346 5.561141 7.216238 13.942414 6.358482 30 C 5.958079 5.475213 6.695392 13.809971 6.260953 31 C 4.942622 4.912741 5.369343 12.587761 5.475549 32 H 2.100226 2.150186 6.322136 9.609777 1.081661 33 H 3.233278 2.147509 6.161342 12.277532 3.145338 34 H 3.209976 4.980023 1.939929 8.177896 4.338848 35 H 5.084202 6.145840 3.322882 10.951377 6.147523 36 H 6.857938 8.908106 3.349940 7.715719 8.158516 37 H 6.858377 9.077573 4.072207 5.636128 8.055234 38 H 8.055165 10.287809 5.836282 3.489896 9.081646 39 H 6.625100 8.659708 4.892243 3.495313 7.467232 40 H 5.117428 7.194218 2.523085 5.650477 6.195353 41 H 4.219159 4.538856 4.937983 10.732935 4.603414 42 H 7.173527 6.291072 8.289606 14.944963 7.188412 43 H 6.753632 6.154168 7.454869 14.720719 7.032639 44 H 3.256413 3.964564 4.097183 10.995536 4.117108 45 H 2.506693 4.183898 2.765159 9.239675 3.738896 46 H 5.634492 6.952890 2.992043 9.638411 6.658672 47 H 6.632909 7.925450 3.468254 10.536367 7.740585 48 H 6.093626 6.953549 4.180958 11.328238 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523559 1.504088 2.481461 17 C 7.208041 4.788172 4.820240 3.915466 4.674645 18 C 6.664432 4.388015 4.275552 3.671816 4.348051 19 C 10.364876 8.981364 8.941574 8.924030 9.262662 20 C 7.375878 5.370805 5.290337 4.935094 5.478705 21 C 8.362438 6.411659 6.534245 6.147627 6.770246 22 C 9.241418 7.494027 7.602547 7.346148 7.885108 23 C 9.245769 7.690050 7.640434 7.546368 7.933457 24 C 8.361190 6.846820 6.609644 6.600962 6.870128 25 C 7.385046 5.646679 5.353205 5.238649 5.560264 26 C 3.315802 2.517401 1.524938 2.537701 2.999467 27 C 3.722372 3.583839 2.533580 3.623594 3.667088 28 C 4.395230 4.725832 3.809248 4.771639 4.660698 29 C 4.718085 5.085876 4.353233 5.125937 5.099415 30 C 4.397955 4.398237 3.851348 4.424174 4.640333 31 C 3.703082 3.113825 2.564708 3.126883 3.618824 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581328 4.878676 5.915735 34 H 4.348771 2.649795 1.923949 2.490864 3.089807 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127563 5.746463 5.879524 4.951718 5.673795 37 H 8.603100 6.560152 6.823090 6.313132 7.049172 38 H 10.077537 8.354320 8.563905 8.277696 8.864933 39 H 8.611928 7.306356 6.952729 7.077463 7.211546 40 H 6.837050 5.160023 4.636971 4.613527 4.786581 41 H 3.993248 3.821019 2.723372 3.863666 3.820095 42 H 5.551337 6.133884 5.437069 6.177025 6.063776 43 H 5.053264 5.079350 4.700523 5.098658 5.352891 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303836 1.091504 2.178040 2.727101 4.173355 46 H 6.063211 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714168 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943476 3.764159 2.453808 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248508 5.761992 10.309399 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381998 28 C 6.129810 8.534524 7.914648 11.883454 8.762108 29 C 6.579097 8.991438 8.559316 12.931490 9.557758 30 C 5.873343 8.218707 7.969336 12.748246 9.103310 31 C 4.531325 6.856548 6.616181 11.505552 7.773930 32 H 6.741478 7.896103 7.011023 8.851200 7.099615 33 H 5.736687 7.635831 7.223040 11.285568 8.081095 34 H 2.449661 4.201273 3.186523 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743827 2.729641 4.584180 2.162435 38 H 6.867827 5.072265 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633901 2.675540 3.408173 40 H 3.780179 4.032261 2.685526 4.595046 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628322 43 H 6.517759 8.777413 8.669671 13.640842 9.878353 44 H 3.392239 5.150881 5.019917 9.901033 6.141738 45 H 2.548460 3.918934 3.537071 8.146975 4.487900 46 H 2.767501 4.802518 4.192118 8.574513 5.087111 47 H 2.691467 4.483720 4.393810 9.427050 5.577738 48 H 3.436176 5.707924 5.404756 10.243017 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043722 9.087557 9.047084 7.940004 6.727514 27 C 8.712143 9.622829 9.383106 8.163025 7.075894 28 C 10.095520 11.006737 10.743114 9.501272 8.438009 29 C 10.854725 11.865660 11.728578 10.541327 9.396704 30 C 10.334790 11.445406 11.470926 10.378081 9.144939 31 C 8.979939 10.114064 10.200405 9.159592 7.895198 32 H 7.863260 8.312567 8.054183 7.301152 6.793880 33 H 9.097783 10.059903 10.117584 9.212768 8.157669 34 H 5.122227 6.015252 5.862931 4.746655 3.557335 35 H 6.804017 8.074536 8.405271 7.547486 6.171947 36 H 2.933091 4.252955 5.274951 5.285584 4.288871 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061618 8.690715 7.419080 6.433232 42 H 11.932217 12.932246 12.766460 11.558680 10.435734 43 H 11.063346 12.226193 12.334887 11.287935 10.022123 44 H 7.104893 8.264776 8.581047 7.804168 6.566982 45 H 5.426124 6.531027 6.836355 6.118692 4.925851 46 H 6.444849 7.430744 7.308450 6.149014 4.919341 47 H 6.777248 7.931299 8.083838 7.115965 5.805069 48 H 7.833632 8.935935 8.936106 7.821994 6.540055 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661079 5.657075 6.495038 7.264907 7.268795 33 H 3.144007 3.636083 4.050620 4.069373 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302302 8.318025 9.605192 10.031165 9.213568 37 H 8.343075 9.152514 10.522659 11.167954 10.523643 38 H 10.065102 10.645766 12.031835 12.861314 12.395007 39 H 8.165891 8.204652 9.489156 10.621796 10.600092 40 H 5.909485 6.141808 7.481235 8.488877 8.328963 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492179 5.717540 6.138477 5.431930 46 H 3.323533 3.655211 4.737294 5.442470 5.225149 47 H 4.009437 4.729170 5.642462 5.963499 5.409580 48 H 2.667163 3.192813 3.930584 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517467 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969709 4.928100 0.000000 35 H 2.830111 7.123372 4.804312 3.491885 0.000000 36 H 7.853694 8.695361 8.562192 5.242909 5.204745 37 H 9.145777 8.313487 9.276245 5.649022 6.816191 38 H 11.047800 9.062142 10.901306 7.037893 8.943668 39 H 9.458350 7.363720 9.485222 5.033756 8.086506 40 H 7.138383 6.441041 7.567665 2.774500 5.629790 41 H 3.369232 5.303927 4.179189 3.168276 4.521699 42 H 3.390745 8.052872 4.836595 6.932970 6.062349 43 H 2.135914 8.060522 4.146367 6.558652 4.573264 44 H 2.800123 5.152983 2.699869 3.637907 2.572081 45 H 4.103609 4.586089 3.797626 2.551770 3.016624 46 H 4.248956 7.402225 6.237034 2.666746 3.062500 47 H 4.430939 8.585878 6.843248 3.901284 2.516595 48 H 3.068138 7.892708 5.739321 3.759887 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315597 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759575 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816826 10.106195 7.359036 5.454696 42 H 11.094025 12.251200 13.933166 11.597927 9.507678 43 H 9.722769 11.168824 13.144493 11.562322 9.247874 44 H 6.042563 7.113344 9.072064 8.320299 6.123843 45 H 4.824896 5.522082 7.348609 6.693096 4.614372 46 H 5.813774 6.882161 8.457146 6.374361 4.037605 47 H 5.374007 6.966387 8.862349 7.533006 5.145516 48 H 6.704007 8.113990 9.926097 8.087148 5.701069 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522599 0.000000 45 H 4.568101 7.197553 6.081200 1.773212 0.000000 46 H 3.496109 6.397852 6.060039 4.768067 4.402616 47 H 4.898592 6.877923 5.989142 4.920124 4.819583 48 H 3.556894 5.136205 4.548399 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715583919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2991 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000077 -0.000000787 -0.000000666 2 9 0.000000044 0.000000011 -0.000000033 3 9 0.000000744 0.000001229 0.000000505 4 8 0.000000119 0.000000334 0.000000134 5 7 -0.000000288 0.000000051 0.000000695 6 7 -0.000000642 0.000000313 0.000000507 7 7 -0.000000442 0.000000509 0.000000943 8 7 0.000000044 -0.000000320 -0.000000245 9 7 -0.000000331 -0.000000414 -0.000000079 10 6 -0.000000644 0.000000471 0.000001117 11 6 -0.000000581 0.000000459 0.000000769 12 6 -0.000000288 0.000000138 0.000000259 13 6 0.000000155 -0.000000076 0.000000025 14 6 0.000000233 -0.000000110 -0.000000317 15 6 0.000000579 0.000000022 -0.000000516 16 6 0.000000004 -0.000000376 -0.000000365 17 6 -0.000000193 -0.000000890 -0.000000573 18 6 -0.000000091 -0.000000530 -0.000000551 19 6 -0.000000432 -0.000000323 -0.000000273 20 6 -0.000000168 -0.000000538 -0.000000428 21 6 -0.000000349 -0.000000858 -0.000000293 22 6 -0.000000411 -0.000000783 -0.000000363 23 6 -0.000000205 -0.000000496 -0.000000254 24 6 -0.000000011 -0.000000227 -0.000000007 25 6 0.000000010 -0.000000212 -0.000000222 26 6 0.000000238 0.000000395 0.000000126 27 6 0.000000446 0.000000699 0.000000271 28 6 0.000000669 0.000000896 0.000000293 29 6 0.000000553 0.000000840 0.000000327 30 6 0.000000361 0.000000537 0.000000172 31 6 0.000000245 0.000000258 0.000000075 32 1 -0.000000691 0.000000549 0.000001135 33 1 -0.000000396 0.000000406 0.000000712 34 1 0.000000114 0.000000148 -0.000000017 35 1 0.000000163 -0.000000239 -0.000000358 36 1 -0.000000388 -0.000001072 -0.000000747 37 1 -0.000000563 -0.000001050 -0.000000491 38 1 -0.000000627 -0.000000970 -0.000000418 39 1 0.000000079 0.000000056 -0.000000080 40 1 0.000000201 -0.000000044 -0.000000185 41 1 0.000000473 0.000000759 0.000000304 42 1 0.000000680 0.000001026 0.000000367 43 1 0.000000346 0.000000450 0.000000116 44 1 -0.000000357 -0.000000136 0.000000206 45 1 -0.000000380 -0.000000232 0.000000088 46 1 0.000000673 0.000000140 -0.000000444 47 1 0.000000675 -0.000000182 -0.000000755 48 1 0.000000709 0.000000171 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000041 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= 1.91D-11 DEPred=-1.72D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 9.47D-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 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.68716188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.696346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114040 11.201012 5.099612 6 7 0 2.097947 10.929544 5.983442 7 7 0 2.721436 12.601897 4.591108 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759693 4.203455 11.983765 10 6 0 3.035323 11.794272 5.636920 11 6 0 1.504554 12.195388 4.278944 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280771 8.049668 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687716 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377037 10.065283 22 6 0 0.822416 5.801236 10.916235 23 6 0 2.016673 5.281575 10.396190 24 6 0 2.265170 5.349601 9.018679 25 6 0 1.326806 5.924771 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978298 11.847464 6.164139 33 1 0 0.877830 12.587124 3.489885 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731223 7.072864 8.956078 37 1 0 -1.014801 6.796870 10.485659 38 1 0 0.635278 5.758253 11.983826 39 1 0 3.189850 4.949276 8.616830 40 1 0 1.514943 5.971731 7.109118 41 1 0 1.957079 8.698090 2.405425 42 1 0 0.430827 10.827305 -0.992945 43 1 0 -1.601442 11.471650 0.359180 44 1 0 -0.937900 11.093218 4.816800 45 1 0 -0.267783 10.114800 6.135102 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243984 6.499169 3.635059 48 1 0 -1.360441 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435522 3.911133 5.614118 2.839498 0.000000 6 N 5.901494 5.210511 6.244993 3.094269 1.350156 7 N 7.622769 5.378600 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182716 9.039075 10.166457 10 C 7.187351 5.883316 6.222976 4.058813 2.081342 11 C 6.600507 4.068698 5.244373 3.787527 1.347138 12 C 4.086387 3.019577 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333321 9.534108 4.991320 5.910100 18 C 2.544038 6.352751 8.790160 4.090194 5.328088 19 C 8.191613 11.589316 12.279610 8.003520 9.164537 20 C 3.984007 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728521 10.848168 6.091723 7.029841 22 C 6.076025 9.956761 11.648558 6.980421 7.942023 23 C 6.766863 10.229109 11.236554 6.788435 7.994261 24 C 6.296975 9.321827 9.933924 5.631896 7.136049 25 C 4.981517 8.000380 8.992358 4.493161 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964626 6.958422 6.885660 4.787621 3.123314 33 H 6.800493 3.471066 5.011618 4.268143 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833739 37 H 4.426247 8.734609 11.373302 6.590903 7.275846 38 H 6.774121 10.818144 12.696039 8.001197 8.788927 39 H 7.122380 9.764971 9.777238 5.820658 7.467530 40 H 4.923665 7.381798 7.984332 3.644911 5.616424 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161941 2.314435 6.137411 3.360147 2.074142 45 H 3.484480 3.837616 6.773776 2.732959 2.039983 46 H 4.214185 4.653053 5.476694 2.616752 5.173928 47 H 3.468729 4.393656 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165454 11.236689 7.634363 0.000000 10 C 1.321554 1.358127 5.708947 9.921071 0.000000 11 C 2.204493 1.320416 5.658969 11.327882 2.085245 12 C 2.429163 3.602034 3.377887 10.060019 3.468596 13 C 3.304730 4.413363 2.976944 10.026385 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782666 16 C 4.688476 6.419887 1.304078 8.895240 5.961912 17 C 5.991106 8.019426 2.306489 7.761469 7.307835 18 C 5.207076 7.343682 1.378452 6.864030 6.510032 19 C 8.227792 10.359725 6.488553 1.162767 9.069246 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499763 8.758622 3.732142 4.832547 7.669988 22 C 7.229036 9.479584 4.877441 3.510003 8.287617 23 C 7.167880 9.369247 5.090806 2.592462 8.130407 24 C 6.354243 8.509252 4.251786 3.512689 7.318690 25 C 5.518062 7.705796 2.870712 4.835513 6.619378 26 C 4.054986 4.392936 4.434674 11.366152 4.686272 27 C 4.436882 4.494138 5.194003 11.538953 4.815106 28 C 5.530645 5.086086 6.543593 12.854688 5.677278 29 C 6.223362 5.561150 7.216237 13.942408 6.358499 30 C 5.958091 5.475224 6.695392 13.809966 6.260968 31 C 4.942631 4.912750 5.369342 12.587755 5.475561 32 H 2.100226 2.150186 6.322117 9.609719 1.081661 33 H 3.233278 2.147509 6.161333 12.277501 3.145338 34 H 3.209971 4.980007 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322882 10.951375 6.147522 36 H 6.857947 8.908124 3.349940 7.715724 8.158527 37 H 6.858437 9.077640 4.072215 5.636127 8.055296 38 H 8.055201 10.287847 5.836286 3.489895 9.081682 39 H 6.624998 8.659588 4.892238 3.495314 7.467108 40 H 5.117319 7.194102 2.523077 5.650477 6.195233 41 H 4.219175 4.538851 4.937980 10.732929 4.603424 42 H 7.173543 6.291082 8.289605 14.944957 7.188430 43 H 6.753642 6.154182 7.454869 14.720714 7.032654 44 H 3.256411 3.964567 4.097184 10.995527 4.117108 45 H 2.506689 4.183898 2.765154 9.239666 3.738893 46 H 5.634497 6.952883 2.992054 9.638428 6.658672 47 H 6.632910 7.925448 3.468262 10.536382 7.740584 48 H 6.093634 6.953549 4.180965 11.328252 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788189 4.820246 3.915466 4.674637 18 C 6.664432 4.388021 4.275554 3.671817 4.348053 19 C 10.364845 8.981354 8.941569 8.924031 9.262674 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362466 6.411687 6.534262 6.147633 6.770245 22 C 9.241435 7.494047 7.602558 7.346153 7.885110 23 C 9.245743 7.690042 7.640430 7.546369 7.933468 24 C 8.361126 6.846786 6.609624 6.600960 6.870147 25 C 7.384985 5.646644 5.353183 5.238646 5.560282 26 C 3.315800 2.517402 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660695 29 C 4.718085 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703087 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348757 2.649793 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603165 6.560206 6.823122 6.313143 7.049166 38 H 10.077576 8.354354 8.563926 8.277702 8.864932 39 H 8.611830 7.306302 6.952697 7.077457 7.211570 40 H 6.836951 5.159960 4.636930 4.613520 4.786609 41 H 3.993237 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053272 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741472 7.896106 7.011011 8.851147 7.099591 33 H 5.736690 7.635853 7.223044 11.285541 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878354 44 H 3.392248 5.150904 5.019927 9.901025 6.141742 45 H 2.548463 3.918952 3.537077 8.146967 4.487901 46 H 2.767502 4.802512 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087569 9.047080 7.939985 6.727494 27 C 8.712157 9.622840 9.383102 8.163006 7.075874 28 C 10.095534 11.006748 10.743110 9.501253 8.437990 29 C 10.854739 11.865671 11.728575 10.541309 9.396686 30 C 10.334805 11.445417 11.470923 10.378063 9.144922 31 C 8.979955 10.114075 10.200402 9.159574 7.895181 32 H 7.863279 8.312574 8.054137 7.301057 6.793794 33 H 9.097813 10.059921 10.117562 9.212710 8.157615 34 H 5.122241 6.015262 5.862927 4.746635 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419059 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287919 10.022107 44 H 7.104924 8.264798 8.581043 7.804139 6.566953 45 H 5.426156 6.531049 6.836350 6.118659 4.925815 46 H 6.444850 7.430749 7.308465 6.149038 4.919365 47 H 6.777239 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657092 6.495060 7.264928 7.268812 33 H 3.143996 3.636062 4.050600 4.069360 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395027 39 H 8.165859 8.204618 9.489123 10.621764 10.600062 40 H 5.909448 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969700 4.928084 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853701 8.695367 8.562219 5.242911 5.204745 37 H 9.145808 8.313548 9.276311 5.649049 6.816201 38 H 11.047820 9.062176 10.901346 7.037911 8.943673 39 H 9.458321 7.363582 9.485132 5.033724 8.086498 40 H 7.138350 6.440912 7.567575 2.774449 5.629782 41 H 3.369232 5.303943 4.179165 3.168276 4.521699 42 H 3.390745 8.052895 4.836583 6.932970 6.062351 43 H 2.135914 8.060539 4.146370 6.558652 4.573267 44 H 2.800120 5.152982 2.699877 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551770 3.016617 46 H 4.248950 7.402227 6.237020 2.666754 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516597 48 H 3.068134 7.892716 5.739312 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106214 7.359000 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722777 11.168854 13.144513 11.562294 9.247845 44 H 6.042589 7.113402 9.072100 8.320251 6.123789 45 H 4.824916 5.522141 7.348646 6.693044 4.614308 46 H 5.813766 6.882156 8.457146 6.374393 4.037643 47 H 5.373991 6.966365 8.862337 7.533045 5.145562 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556896 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717513096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000017 -0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3137 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000188 -0.000000757 -0.000000651 2 9 0.000000058 -0.000000024 -0.000000058 3 9 0.000000825 0.000001211 0.000000447 4 8 0.000000228 0.000000248 0.000000108 5 7 -0.000000442 0.000000388 0.000000430 6 7 -0.000000437 0.000000178 0.000000778 7 7 -0.000000743 0.000000726 0.000001006 8 7 -0.000000056 -0.000000292 -0.000000322 9 7 -0.000000317 -0.000000406 -0.000000081 10 6 -0.000000617 0.000000295 0.000000953 11 6 -0.000000412 0.000000260 0.000000760 12 6 -0.000000290 -0.000000171 0.000000203 13 6 0.000000065 0.000000346 0.000000056 14 6 0.000000201 -0.000000160 -0.000000316 15 6 0.000000625 -0.000000010 -0.000000497 16 6 0.000000161 -0.000000390 -0.000000425 17 6 -0.000000173 -0.000000835 -0.000000652 18 6 -0.000000104 -0.000000610 -0.000000376 19 6 -0.000000270 -0.000000471 -0.000000113 20 6 -0.000000186 -0.000000533 -0.000000330 21 6 -0.000000411 -0.000000749 -0.000000515 22 6 -0.000000408 -0.000000765 -0.000000323 23 6 -0.000000300 -0.000000437 -0.000000192 24 6 -0.000000078 -0.000000188 -0.000000270 25 6 0.000000002 -0.000000285 -0.000000208 26 6 0.000000296 0.000000349 0.000000132 27 6 0.000000456 0.000000691 0.000000266 28 6 0.000000533 0.000000935 0.000000408 29 6 0.000000579 0.000000835 0.000000275 30 6 0.000000378 0.000000514 0.000000174 31 6 0.000000209 0.000000338 0.000000102 32 1 -0.000000697 0.000000555 0.000001137 33 1 -0.000000354 0.000000394 0.000000760 34 1 0.000000121 0.000000114 0.000000046 35 1 0.000000125 -0.000000255 -0.000000368 36 1 -0.000000304 -0.000001112 -0.000000728 37 1 -0.000000542 -0.000001001 -0.000000497 38 1 -0.000000602 -0.000000956 -0.000000366 39 1 0.000000107 0.000000007 -0.000000052 40 1 0.000000157 -0.000000040 -0.000000191 41 1 0.000000493 0.000000773 0.000000295 42 1 0.000000685 0.000001015 0.000000380 43 1 0.000000333 0.000000444 0.000000142 44 1 -0.000000334 -0.000000128 0.000000167 45 1 -0.000000413 -0.000000186 0.000000168 46 1 0.000000658 0.000000150 -0.000000460 47 1 0.000000660 -0.000000177 -0.000000748 48 1 0.000000721 0.000000174 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000030 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.14D-11 DEPred=-1.70D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 9.43D-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 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.79259787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 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-0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.666121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690078 2 9 0 -2.017279 10.804798 2.789886 3 9 0 2.371021 9.380284 -0.060155 4 8 0 1.086116 8.435274 4.457244 5 7 0 1.114031 11.201020 5.099611 6 7 0 2.097946 10.929554 5.983433 7 7 0 2.721412 12.601922 4.591106 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759683 4.203432 11.983763 10 6 0 3.035313 11.794291 5.636911 11 6 0 1.504532 12.195403 4.278947 12 6 0 -0.112849 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181127 7.280782 8.049671 18 6 0 -0.860604 7.035205 7.770818 19 6 0 2.978825 4.687697 11.271179 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106617 6.377067 10.065287 22 6 0 0.822429 5.801261 10.916239 23 6 0 2.016668 5.281563 10.396189 24 6 0 2.265150 5.349556 9.018674 25 6 0 1.326789 5.924732 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978291 11.847487 6.164124 33 1 0 0.877799 12.587141 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731216 7.072879 8.956083 37 1 0 -1.014770 6.796931 10.485665 38 1 0 0.635303 5.758303 11.983833 39 1 0 3.189816 4.949202 8.616822 40 1 0 1.514914 5.971668 7.109110 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601443 11.471645 0.359179 44 1 0 -0.937909 11.093211 4.816802 45 1 0 -0.267783 10.114798 6.135103 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243969 6.499160 3.635057 48 1 0 -1.360424 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435510 3.911128 5.614115 2.839501 0.000000 6 N 5.901488 5.210506 6.244979 3.094266 1.350156 7 N 7.622757 5.378591 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182721 9.039079 10.166477 10 C 7.187344 5.883309 6.222963 4.058815 2.081342 11 C 6.600491 4.068689 5.244379 3.787537 1.347137 12 C 4.086374 3.019577 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534108 4.991318 5.910091 18 C 2.544038 6.352748 8.790160 4.090193 5.328090 19 C 8.191612 11.589319 12.279614 8.003524 9.164556 20 C 3.984007 7.639901 9.493464 4.770419 6.039050 21 C 4.701756 8.728510 10.848160 6.091713 7.029825 22 C 6.076025 9.956753 11.648552 6.980413 7.942014 23 C 6.766862 10.229111 11.236557 6.788439 7.994277 24 C 6.296973 9.321838 9.933937 5.631911 7.136088 25 C 4.981516 8.000391 8.992371 4.493178 6.111270 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704402 32 H 7.964622 6.958415 6.885641 4.787621 3.123314 33 H 6.800473 3.471056 5.011636 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833729 37 H 4.426248 8.734589 11.373285 6.590884 7.275808 38 H 6.774122 10.818131 12.696027 8.001184 8.788905 39 H 7.122378 9.764989 9.777261 5.820682 7.467588 40 H 4.923662 7.381817 7.984356 3.644944 5.616486 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869623 4.505945 2.593898 5.987967 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161921 2.314435 6.137414 3.360147 2.074141 45 H 3.484467 3.837618 6.773775 2.732957 2.039984 46 H 4.214193 4.653056 5.476699 2.616751 5.173929 47 H 3.468744 4.393657 6.576747 3.938781 5.960585 48 H 4.611251 3.474215 4.883682 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414139 0.000000 9 N 9.165481 11.236726 7.634363 0.000000 10 C 1.321554 1.358127 5.708960 9.921108 0.000000 11 C 2.204493 1.320416 5.658977 11.327908 2.085245 12 C 2.429163 3.602034 3.377889 10.060028 3.468596 13 C 3.304727 4.413364 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363774 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991104 8.019419 2.306489 7.761468 7.307833 18 C 5.207083 7.343687 1.378451 6.864030 6.510040 19 C 8.227818 10.359758 6.488553 1.162767 9.069281 20 C 5.596151 7.837634 2.462669 5.394483 6.811160 21 C 6.499751 8.758608 3.732139 4.832547 7.669978 22 C 7.229032 9.479579 4.877439 3.510004 8.287616 23 C 7.167903 9.369275 5.090806 2.592462 8.130437 24 C 6.354291 8.509309 4.251787 3.512689 7.318749 25 C 5.518110 7.705848 2.870714 4.835513 6.619433 26 C 4.054978 4.392933 4.434675 11.366156 4.686264 27 C 4.436870 4.494138 5.194004 11.538957 4.815096 28 C 5.530632 5.086083 6.543594 12.854693 5.677265 29 C 6.223350 5.561142 7.216237 13.942412 6.358486 30 C 5.958081 5.475214 6.695392 13.809970 6.260956 31 C 4.942624 4.912742 5.369343 12.587759 5.475551 32 H 2.100226 2.150186 6.322132 9.609764 1.081661 33 H 3.233278 2.147509 6.161339 12.277525 3.145338 34 H 3.209975 4.980019 1.939928 8.177895 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857943 8.908114 3.349940 7.715721 8.158523 37 H 6.858401 9.077599 4.072209 5.636128 8.055260 38 H 8.055182 10.287827 5.836283 3.489896 9.081664 39 H 6.625067 8.659671 4.892241 3.495314 7.467193 40 H 5.117392 7.194181 2.523082 5.650477 6.195315 41 H 4.219163 4.538855 4.937982 10.732933 4.603416 42 H 7.173530 6.291074 8.289605 14.944961 7.188416 43 H 6.753634 6.154170 7.454869 14.720718 7.032642 44 H 3.256412 3.964565 4.097183 10.995533 4.117108 45 H 2.506692 4.183898 2.765158 9.239672 3.738895 46 H 5.634494 6.952888 2.992046 9.638416 6.658672 47 H 6.632909 7.925449 3.468256 10.536371 7.740585 48 H 6.093628 6.953548 4.180960 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364869 8.981361 8.941573 8.924031 9.262665 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362450 6.411669 6.534251 6.147629 6.770245 22 C 9.241427 7.494035 7.602551 7.346150 7.885108 23 C 9.245763 7.690048 7.640433 7.546368 7.933460 24 C 8.361171 6.846809 6.609638 6.600961 6.870134 25 C 7.385027 5.646667 5.353198 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878674 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746470 5.879526 4.951718 5.673791 37 H 8.603124 6.560171 6.823101 6.313136 7.049170 38 H 10.077554 8.354332 8.563913 8.277698 8.864932 39 H 8.611897 7.306338 6.952719 7.077461 7.211553 40 H 6.837018 5.160001 4.636957 4.613525 4.786590 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133884 5.437069 6.177025 6.063775 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557758 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741478 7.896107 7.011022 8.851189 7.099612 33 H 5.736687 7.635838 7.223042 11.285562 8.081094 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669672 13.640841 9.878353 44 H 3.392241 5.150888 5.019920 9.901030 6.141739 45 H 2.548462 3.918941 3.537073 8.146973 4.487901 46 H 2.767501 4.802516 4.192119 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087561 9.047083 7.939998 6.727507 27 C 8.712148 9.622834 9.383105 8.163019 7.075888 28 C 10.095525 11.006741 10.743113 9.501265 8.438003 29 C 10.854730 11.865664 11.728577 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863272 8.312576 8.054173 7.301125 6.793855 33 H 9.097795 10.059911 10.117579 9.212751 8.157652 34 H 5.122232 6.015256 5.862930 4.746649 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690714 7.419073 6.433225 42 H 11.932223 12.932250 12.766460 11.558674 10.435728 43 H 11.063352 12.226198 12.334886 11.287930 10.022118 44 H 7.104903 8.264784 8.581045 7.804158 6.566972 45 H 5.426136 6.531035 6.836354 6.118681 4.925839 46 H 6.444849 7.430745 7.308454 6.149022 4.919349 47 H 6.777244 7.931297 8.083841 7.115973 5.805078 48 H 7.833632 8.935936 8.936109 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657079 6.495043 7.264911 7.268798 33 H 3.144003 3.636077 4.050615 4.069369 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343086 9.152524 10.522669 11.167964 10.523653 38 H 10.065109 10.645774 12.031843 12.861321 12.395015 39 H 8.165880 8.204641 9.489145 10.621785 10.600082 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969707 4.928095 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853696 8.695367 8.562201 5.242910 5.204745 37 H 9.145788 8.313513 9.276268 5.649032 6.816194 38 H 11.047807 9.062160 10.901322 7.037900 8.943670 39 H 9.458340 7.363678 9.485194 5.033745 8.086503 40 H 7.138372 6.441000 7.567636 2.774483 5.629787 41 H 3.369232 5.303932 4.179183 3.168276 4.521699 42 H 3.390745 8.052877 4.836592 6.932970 6.062349 43 H 2.135914 8.060525 4.146366 6.558652 4.573265 44 H 2.800122 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586088 3.797627 2.551770 3.016623 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430939 8.585879 6.843246 3.901285 2.516596 48 H 3.068137 7.892710 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359024 5.454682 42 H 11.094025 12.251210 13.933173 11.597917 9.507667 43 H 9.722772 11.168834 13.144500 11.562313 9.247864 44 H 6.042571 7.113363 9.072076 8.320282 6.123824 45 H 4.824904 5.522103 7.348622 6.693078 4.614350 46 H 5.813771 6.882159 8.457145 6.374371 4.037618 47 H 5.374001 6.966379 8.862344 7.533019 5.145532 48 H 6.704004 8.113989 9.926097 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819583 48 H 3.556894 5.136204 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716038638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2980 2758. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000000808 -0.000000623 2 9 0.000000032 0.000000011 -0.000000029 3 9 0.000000749 0.000001230 0.000000503 4 8 0.000000168 0.000000314 0.000000111 5 7 -0.000000466 -0.000000011 0.000000598 6 7 -0.000000558 0.000000323 0.000000631 7 7 -0.000000440 0.000000387 0.000001091 8 7 0.000000109 -0.000000303 -0.000000353 9 7 -0.000000357 -0.000000388 -0.000000107 10 6 -0.000000588 0.000000609 0.000000928 11 6 -0.000000437 0.000000541 0.000000833 12 6 -0.000000270 0.000000053 0.000000215 13 6 0.000000114 -0.000000017 0.000000032 14 6 0.000000227 -0.000000110 -0.000000312 15 6 0.000000571 0.000000027 -0.000000509 16 6 -0.000000029 -0.000000362 -0.000000408 17 6 -0.000000290 -0.000000858 -0.000000588 18 6 -0.000000171 -0.000000546 -0.000000457 19 6 -0.000000305 -0.000000416 -0.000000158 20 6 -0.000000169 -0.000000545 -0.000000352 21 6 -0.000000399 -0.000000826 -0.000000322 22 6 -0.000000467 -0.000000758 -0.000000355 23 6 -0.000000221 -0.000000491 -0.000000218 24 6 0.000000006 -0.000000226 -0.000000091 25 6 0.000000017 -0.000000216 -0.000000269 26 6 0.000000233 0.000000397 0.000000122 27 6 0.000000455 0.000000695 0.000000257 28 6 0.000000650 0.000000906 0.000000301 29 6 0.000000553 0.000000841 0.000000327 30 6 0.000000375 0.000000526 0.000000166 31 6 0.000000242 0.000000275 0.000000067 32 1 -0.000000752 0.000000528 0.000001118 33 1 -0.000000439 0.000000416 0.000000678 34 1 0.000000109 0.000000136 0.000000017 35 1 0.000000161 -0.000000245 -0.000000360 36 1 -0.000000343 -0.000001075 -0.000000768 37 1 -0.000000542 -0.000001039 -0.000000502 38 1 -0.000000620 -0.000000966 -0.000000386 39 1 0.000000110 0.000000032 -0.000000086 40 1 0.000000191 -0.000000041 -0.000000215 41 1 0.000000487 0.000000757 0.000000310 42 1 0.000000682 0.000001022 0.000000372 43 1 0.000000341 0.000000449 0.000000123 44 1 -0.000000367 -0.000000118 0.000000187 45 1 -0.000000393 -0.000000235 0.000000145 46 1 0.000000685 0.000000132 -0.000000444 47 1 0.000000678 -0.000000178 -0.000000754 48 1 0.000000713 0.000000172 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000029 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 3.73D-11 DEPred=-7.67D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 6.32D-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 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.66822560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10996 D13 0.04028 -0.00000 0.00000 -0.00000 -0.00000 0.04028 D14 -1.57991 -0.00000 0.00000 -0.00001 -0.00001 -1.57992 D15 2.55660 -0.00000 0.00000 -0.00001 -0.00001 2.55659 D16 0.51626 -0.00000 0.00000 -0.00001 -0.00001 0.51625 D17 1.52253 -0.00000 0.00000 -0.00001 -0.00001 1.52252 D18 -0.62415 -0.00000 0.00000 -0.00001 -0.00001 -0.62416 D19 -2.66449 -0.00000 0.00000 -0.00001 -0.00001 -2.66450 D20 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D22 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D25 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D26 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D28 0.01324 0.00000 0.00000 -0.00000 -0.00000 0.01324 D29 3.13949 0.00000 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0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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=-7.035982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976559 6.690076 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114040 11.201012 5.099612 6 7 0 2.097947 10.929544 5.983442 7 7 0 2.721435 12.601898 4.591108 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759693 4.203455 11.983765 10 6 0 3.035323 11.794272 5.636919 11 6 0 1.504553 12.195389 4.278945 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280771 8.049668 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687715 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377038 10.065283 22 6 0 0.822416 5.801237 10.916235 23 6 0 2.016673 5.281575 10.396190 24 6 0 2.265169 5.349599 9.018679 25 6 0 1.326806 5.924769 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978299 11.847464 6.164138 33 1 0 0.877828 12.587126 3.489887 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965308 4.135450 36 1 0 -2.731223 7.072865 8.956078 37 1 0 -1.014800 6.796873 10.485659 38 1 0 0.635279 5.758255 11.983826 39 1 0 3.189849 4.949273 8.616830 40 1 0 1.514942 5.971729 7.109118 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430827 10.827306 -0.992945 43 1 0 -1.601442 11.471650 0.359180 44 1 0 -0.937901 11.093217 4.816800 45 1 0 -0.267783 10.114800 6.135102 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243983 6.499169 3.635059 48 1 0 -1.360440 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435522 3.911132 5.614118 2.839498 0.000000 6 N 5.901494 5.210510 6.244992 3.094269 1.350156 7 N 7.622769 5.378599 5.668859 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182717 9.039075 10.166457 10 C 7.187351 5.883316 6.222975 4.058813 2.081342 11 C 6.600506 4.068698 5.244374 3.787528 1.347138 12 C 4.086387 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717673 3.812072 5.601634 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333320 9.534109 4.991320 5.910099 18 C 2.544038 6.352750 8.790160 4.090194 5.328088 19 C 8.191613 11.589316 12.279610 8.003520 9.164538 20 C 3.984007 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728520 10.848167 6.091723 7.029840 22 C 6.076025 9.956760 11.648558 6.980420 7.942022 23 C 6.766863 10.229109 11.236554 6.788435 7.994262 24 C 6.296975 9.321827 9.933925 5.631897 7.136051 25 C 4.981517 8.000380 8.992359 4.493162 6.111233 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645132 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920044 2.344263 3.608636 4.795567 4.737572 31 C 5.599675 1.355821 4.067471 3.684480 3.704406 32 H 7.964627 6.958422 6.885658 4.787620 3.123314 33 H 6.800492 3.471066 5.011620 4.268145 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833738 37 H 4.426248 8.734608 11.373301 6.590903 7.275844 38 H 6.774121 10.818143 12.696038 8.001196 8.788926 39 H 7.122380 9.764972 9.777239 5.820658 7.467532 40 H 4.923665 7.381799 7.984333 3.644912 5.616426 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358559 2.554592 4.508891 5.765124 5.469807 44 H 4.161940 2.314434 6.137411 3.360147 2.074142 45 H 3.484479 3.837616 6.773776 2.732959 2.039983 46 H 4.214185 4.653053 5.476694 2.616752 5.173928 47 H 3.468730 4.393657 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165455 11.236691 7.634363 0.000000 10 C 1.321554 1.358126 5.708948 9.921072 0.000000 11 C 2.204493 1.320416 5.658969 11.327883 2.085245 12 C 2.429163 3.602034 3.377887 10.060019 3.468597 13 C 3.304730 4.413363 2.976944 10.026385 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782665 16 C 4.688477 6.419887 1.304078 8.895241 5.961913 17 C 5.991106 8.019426 2.306489 7.761469 7.307835 18 C 5.207076 7.343682 1.378452 6.864030 6.510033 19 C 8.227793 10.359726 6.488553 1.162767 9.069247 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499762 8.758621 3.732142 4.832547 7.669988 22 C 7.229036 9.479583 4.877441 3.510004 8.287617 23 C 7.167881 9.369248 5.090806 2.592462 8.130408 24 C 6.354244 8.509255 4.251786 3.512689 7.318692 25 C 5.518064 7.705798 2.870712 4.835513 6.619380 26 C 4.054986 4.392936 4.434674 11.366152 4.686271 27 C 4.436881 4.494138 5.194003 11.538953 4.815105 28 C 5.530644 5.086085 6.543594 12.854688 5.677277 29 C 6.223361 5.561149 7.216237 13.942408 6.358498 30 C 5.958090 5.475223 6.695392 13.809966 6.260967 31 C 4.942631 4.912750 5.369342 12.587755 5.475560 32 H 2.100226 2.150186 6.322118 9.609721 1.081661 33 H 3.233278 2.147509 6.161333 12.277502 3.145338 34 H 3.209971 4.980008 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322882 10.951375 6.147522 36 H 6.857947 8.908123 3.349940 7.715724 8.158527 37 H 6.858435 9.077638 4.072215 5.636127 8.055295 38 H 8.055200 10.287847 5.836286 3.489896 9.081682 39 H 6.625000 8.659591 4.892238 3.495314 7.467111 40 H 5.117322 7.194105 2.523077 5.650477 6.195235 41 H 4.219175 4.538851 4.937980 10.732929 4.603423 42 H 7.173542 6.291081 8.289605 14.944957 7.188429 43 H 6.753642 6.154181 7.454869 14.720714 7.032653 44 H 3.256411 3.964567 4.097184 10.995527 4.117109 45 H 2.506689 4.183898 2.765154 9.239666 3.738894 46 H 5.634497 6.952883 2.992053 9.638428 6.658672 47 H 6.632910 7.925448 3.468261 10.536382 7.740584 48 H 6.093634 6.953549 4.180965 11.328251 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674638 18 C 6.664432 4.388021 4.275554 3.671817 4.348053 19 C 10.364846 8.981354 8.941569 8.924031 9.262673 20 C 7.375869 5.370805 5.290337 4.935095 5.478711 21 C 8.362466 6.411687 6.534261 6.147633 6.770245 22 C 9.241434 7.494046 7.602558 7.346153 7.885110 23 C 9.245744 7.690043 7.640430 7.546369 7.933468 24 C 8.361128 6.846787 6.609625 6.600960 6.870146 25 C 7.384986 5.646645 5.353184 5.238646 5.560281 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397960 4.398237 3.851348 4.424174 4.640330 31 C 3.703087 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348758 2.649793 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127584 5.746481 5.879530 4.951717 5.673786 37 H 8.603163 6.560205 6.823121 6.313143 7.049166 38 H 10.077575 8.354353 8.563925 8.277702 8.864932 39 H 8.611832 7.306304 6.952697 7.077457 7.211569 40 H 6.836953 5.159961 4.636931 4.613521 4.786608 41 H 3.993238 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053272 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896106 7.011011 8.851148 7.099592 33 H 5.736690 7.635852 7.223044 11.285542 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151186 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392248 5.150903 5.019927 9.901025 6.141742 45 H 2.548462 3.918952 3.537077 8.146967 4.487901 46 H 2.767501 4.802512 4.192122 8.574529 5.087120 47 H 2.691466 4.483707 4.393809 9.427064 5.577742 48 H 3.436175 5.707918 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939986 6.727495 27 C 8.712157 9.622840 9.383102 8.163006 7.075875 28 C 10.095534 11.006747 10.743110 9.501253 8.437991 29 C 10.854739 11.865671 11.728575 10.541309 9.396686 30 C 10.334804 11.445417 11.470923 10.378064 9.144922 31 C 8.979954 10.114075 10.200402 9.159575 7.895181 32 H 7.863279 8.312574 8.054138 7.301060 6.793796 33 H 9.097812 10.059921 10.117562 9.212712 8.157616 34 H 5.122241 6.015262 5.862927 4.746636 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419060 6.433211 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226205 12.334884 11.287919 10.022108 44 H 7.104923 8.264798 8.581043 7.804140 6.566953 45 H 5.426155 6.531048 6.836350 6.118660 4.925816 46 H 6.444850 7.430748 7.308464 6.149038 4.919364 47 H 6.777239 7.931295 8.083850 7.115991 5.805095 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495059 7.264927 7.268811 33 H 3.143997 3.636064 4.050602 4.069361 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343105 9.152541 10.522687 11.167982 10.523672 38 H 10.065121 10.645786 12.031854 12.861333 12.395027 39 H 8.165859 8.204619 9.489124 10.621765 10.600063 40 H 5.909449 6.141770 7.481200 8.488845 8.328932 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969699 4.928085 0.000000 35 H 2.830113 7.123371 4.804317 3.491884 0.000000 36 H 7.853701 8.695368 8.562218 5.242911 5.204745 37 H 9.145807 8.313547 9.276309 5.649049 6.816201 38 H 11.047819 9.062176 10.901345 7.037910 8.943673 39 H 9.458321 7.363585 9.485134 5.033724 8.086498 40 H 7.138351 6.440915 7.567577 2.774450 5.629782 41 H 3.369232 5.303942 4.179167 3.168277 4.521699 42 H 3.390745 8.052894 4.836585 6.932971 6.062351 43 H 2.135914 8.060538 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551770 3.016618 46 H 4.248951 7.402227 6.237021 2.666754 3.062500 47 H 4.430938 8.585878 6.843245 3.901288 2.516596 48 H 3.068134 7.892715 5.739313 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816852 10.106214 7.359001 5.454655 42 H 11.094028 12.251227 13.933185 11.597897 9.507647 43 H 9.722776 11.168853 13.144512 11.562294 9.247846 44 H 6.042588 7.113400 9.072099 8.320252 6.123790 45 H 4.824916 5.522139 7.348645 6.693045 4.614310 46 H 5.813766 6.882156 8.457146 6.374392 4.037642 47 H 5.373991 6.966365 8.862337 7.533044 5.145561 48 H 6.703998 8.113987 9.926098 8.087169 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397845 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717367099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000009 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000137 -0.000000766 -0.000000646 2 9 0.000000051 -0.000000021 -0.000000060 3 9 0.000000813 0.000001216 0.000000458 4 8 0.000000217 0.000000267 0.000000107 5 7 -0.000000449 0.000000391 0.000000489 6 7 -0.000000444 0.000000105 0.000000744 7 7 -0.000000727 0.000000660 0.000001092 8 7 0.000000015 -0.000000304 -0.000000355 9 7 -0.000000291 -0.000000425 -0.000000055 10 6 -0.000000611 0.000000416 0.000000903 11 6 -0.000000404 0.000000272 0.000000687 12 6 -0.000000289 -0.000000100 0.000000223 13 6 0.000000069 0.000000263 0.000000036 14 6 0.000000208 -0.000000147 -0.000000306 15 6 0.000000600 -0.000000001 -0.000000504 16 6 0.000000082 -0.000000373 -0.000000422 17 6 -0.000000224 -0.000000824 -0.000000659 18 6 -0.000000130 -0.000000600 -0.000000362 19 6 -0.000000518 -0.000000306 -0.000000342 20 6 -0.000000158 -0.000000541 -0.000000335 21 6 -0.000000393 -0.000000773 -0.000000425 22 6 -0.000000251 -0.000000836 -0.000000383 23 6 -0.000000218 -0.000000492 -0.000000143 24 6 -0.000000088 -0.000000212 -0.000000052 25 6 0.000000059 -0.000000305 -0.000000209 26 6 0.000000290 0.000000366 0.000000128 27 6 0.000000453 0.000000694 0.000000267 28 6 0.000000551 0.000000930 0.000000395 29 6 0.000000573 0.000000838 0.000000288 30 6 0.000000381 0.000000514 0.000000172 31 6 0.000000223 0.000000323 0.000000101 32 1 -0.000000705 0.000000540 0.000001148 33 1 -0.000000367 0.000000392 0.000000754 34 1 0.000000118 0.000000115 0.000000035 35 1 0.000000138 -0.000000260 -0.000000365 36 1 -0.000000308 -0.000001106 -0.000000727 37 1 -0.000000548 -0.000000988 -0.000000501 38 1 -0.000000614 -0.000000933 -0.000000406 39 1 0.000000058 0.000000017 -0.000000069 40 1 0.000000149 -0.000000049 -0.000000204 41 1 0.000000490 0.000000772 0.000000297 42 1 0.000000683 0.000001016 0.000000378 43 1 0.000000333 0.000000443 0.000000137 44 1 -0.000000337 -0.000000132 0.000000176 45 1 -0.000000407 -0.000000194 0.000000171 46 1 0.000000669 0.000000142 -0.000000456 47 1 0.000000673 -0.000000173 -0.000000751 48 1 0.000000722 0.000000170 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000484 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 0.000000040 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.41D-11 DEPred=-7.04D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.25266382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.436307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976573 6.690079 2 9 0 -2.017280 10.804795 2.789885 3 9 0 2.371026 9.380289 -0.060152 4 8 0 1.086117 8.435275 4.457245 5 7 0 1.114027 11.201022 5.099612 6 7 0 2.097944 10.929556 5.983432 7 7 0 2.721404 12.601929 4.591108 8 7 0 -0.484286 7.381150 6.490647 9 7 0 3.759680 4.203426 11.983762 10 6 0 3.035308 11.794297 5.636910 11 6 0 1.504524 12.195408 4.278949 12 6 0 -0.112851 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348767 8.336824 4.372330 15 6 0 -1.355671 7.109363 3.451678 16 6 0 -1.468504 7.891448 5.803967 17 6 0 -2.181125 7.280786 8.049671 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978823 4.687692 11.271178 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106609 6.377080 10.065288 22 6 0 0.822436 5.801273 10.916240 23 6 0 2.016666 5.281559 10.396189 24 6 0 2.265141 5.349538 9.018671 25 6 0 1.326782 5.924715 8.175829 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176794 9.302227 1.959867 28 6 0 1.284520 9.731908 0.645658 29 6 0 0.311477 10.509843 0.036801 30 6 0 -0.808046 10.865454 0.782488 31 6 0 -0.913193 10.435047 2.095241 32 1 0 3.978287 11.847494 6.164122 33 1 0 0.877790 12.587146 3.489899 34 1 0 0.930485 8.013150 5.323460 35 1 0 -2.212013 8.965295 4.135443 36 1 0 -2.731213 7.072885 8.956085 37 1 0 -1.014756 6.796958 10.485668 38 1 0 0.635316 5.758327 11.983836 39 1 0 3.189802 4.949172 8.616818 40 1 0 1.514901 5.971640 7.109106 41 1 0 1.957091 8.698103 2.405431 42 1 0 0.430835 10.827310 -0.992941 43 1 0 -1.601443 11.471643 0.359179 44 1 0 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6.333312 9.534109 4.991317 5.910087 18 C 2.544037 6.352747 8.790161 4.090193 5.328089 19 C 8.191611 11.589319 12.279615 8.003525 9.164560 20 C 3.984007 7.639900 9.493464 4.770419 6.039051 21 C 4.701756 8.728506 10.848156 6.091709 7.029816 22 C 6.076025 9.956750 11.648548 6.980409 7.942007 23 C 6.766862 10.229111 11.236558 6.788439 7.994281 24 C 6.296972 9.321842 9.933942 5.631917 7.136102 25 C 4.981515 8.000395 8.992376 4.493184 6.111284 26 C 5.262790 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645131 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693087 29 C 7.835973 3.617952 2.350964 4.944110 5.172414 30 C 6.920038 2.344263 3.608636 4.795567 4.737566 31 C 5.599668 1.355821 4.067471 3.684480 3.704401 32 H 7.964618 6.958413 6.885636 4.787621 3.123314 33 H 6.800466 3.471055 5.011641 4.268160 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200988 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242850 10.613647 6.055385 6.833723 37 H 4.426249 8.734580 11.373277 6.590875 7.275789 38 H 6.774122 10.818125 12.696021 8.001178 8.788892 39 H 7.122377 9.764997 9.777270 5.820692 7.467610 40 H 4.923660 7.381826 7.984366 3.644958 5.616511 41 H 6.563624 4.514596 2.591490 2.244463 3.772793 42 H 8.869623 4.505945 2.593898 5.987967 6.142118 43 H 7.358552 2.554592 4.508891 5.765124 5.469801 44 H 4.161914 2.314436 6.137414 3.360147 2.074141 45 H 3.484461 3.837619 6.773774 2.732957 2.039984 46 H 4.214196 4.653057 5.476701 2.616750 5.173929 47 H 3.468750 4.393657 6.576748 3.938781 5.960585 48 H 4.611254 3.474216 4.883682 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414143 0.000000 9 N 9.165487 11.236734 7.634362 0.000000 10 C 1.321554 1.358127 5.708964 9.921117 0.000000 11 C 2.204493 1.320416 5.658980 11.327914 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468596 13 C 3.304726 4.413365 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934632 3.173092 10.363770 6.782664 16 C 4.688481 6.419889 1.304078 8.895239 5.961917 17 C 5.991101 8.019415 2.306489 7.761467 7.307829 18 C 5.207083 7.343687 1.378452 6.864029 6.510041 19 C 8.227823 10.359766 6.488553 1.162767 9.069289 20 C 5.596153 7.837637 2.462670 5.394483 6.811163 21 C 6.499742 8.758599 3.732138 4.832547 7.669968 22 C 7.229025 9.479573 4.877438 3.510003 8.287609 23 C 7.167908 9.369281 5.090805 2.592461 8.130444 24 C 6.354309 8.509329 4.251788 3.512688 7.318769 25 C 5.518127 7.705867 2.870716 4.835512 6.619453 26 C 4.054976 4.392933 4.434675 11.366157 4.686263 27 C 4.436867 4.494139 5.194005 11.538957 4.815094 28 C 5.530628 5.086082 6.543595 12.854693 5.677262 29 C 6.223346 5.561141 7.216238 13.942413 6.358483 30 C 5.958079 5.475213 6.695392 13.809970 6.260953 31 C 4.942622 4.912741 5.369343 12.587760 5.475549 32 H 2.100226 2.150186 6.322136 9.609775 1.081661 33 H 3.233278 2.147509 6.161342 12.277530 3.145338 34 H 3.209976 4.980023 1.939929 8.177895 4.338848 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857940 8.908108 3.349940 7.715719 8.158518 37 H 6.858382 9.077578 4.072207 5.636128 8.055239 38 H 8.055168 10.287812 5.836282 3.489895 9.081650 39 H 6.625094 8.659702 4.892242 3.495313 7.467225 40 H 5.117422 7.194212 2.523085 5.650477 6.195347 41 H 4.219160 4.538856 4.937983 10.732934 4.603414 42 H 7.173527 6.291072 8.289606 14.944962 7.188412 43 H 6.753631 6.154167 7.454869 14.720718 7.032639 44 H 3.256413 3.964564 4.097183 10.995534 4.117108 45 H 2.506693 4.183898 2.765159 9.239674 3.738896 46 H 5.634492 6.952890 2.992044 9.638411 6.658672 47 H 6.632909 7.925450 3.468254 10.536367 7.740585 48 H 6.093627 6.953549 4.180959 11.328238 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523559 1.504088 2.481461 17 C 7.208042 4.788173 4.820240 3.915466 4.674644 18 C 6.664433 4.388015 4.275552 3.671816 4.348051 19 C 10.364874 8.981363 8.941573 8.924030 9.262662 20 C 7.375878 5.370805 5.290337 4.935094 5.478705 21 C 8.362440 6.411661 6.534246 6.147628 6.770246 22 C 9.241420 7.494028 7.602547 7.346148 7.885108 23 C 9.245768 7.690049 7.640433 7.546367 7.933458 24 C 8.361187 6.846818 6.609643 6.600962 6.870129 25 C 7.385043 5.646677 5.353203 5.238649 5.560265 26 C 3.315801 2.517401 1.524938 2.537701 2.999467 27 C 3.722371 3.583840 2.533580 3.623594 3.667088 28 C 4.395229 4.725832 3.809248 4.771639 4.660697 29 C 4.718084 5.085876 4.353233 5.125937 5.099415 30 C 4.397955 4.398237 3.851348 4.424174 4.640333 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581327 4.878675 5.915734 34 H 4.348771 2.649795 1.923949 2.490864 3.089807 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127565 5.746464 5.879524 4.951718 5.673794 37 H 8.603104 6.560155 6.823092 6.313133 7.049172 38 H 10.077540 8.354322 8.563906 8.277696 8.864933 39 H 8.611922 7.306353 6.952727 7.077462 7.211547 40 H 6.837045 5.160019 4.636969 4.613527 4.786582 41 H 3.993248 3.821020 2.723372 3.863665 3.820094 42 H 5.551336 6.133884 5.437069 6.177025 6.063776 43 H 5.053263 5.079350 4.700523 5.098658 5.352891 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303836 1.091504 2.178040 2.727101 4.173356 46 H 6.063211 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761993 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547120 7.381998 28 C 6.129810 8.534524 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557758 30 C 5.873343 8.218707 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616181 11.505551 7.773930 32 H 6.741479 7.896105 7.011023 8.851198 7.099616 33 H 5.736687 7.635833 7.223040 11.285567 8.081095 34 H 2.449662 4.201273 3.186523 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673231 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777414 8.669672 13.640841 9.878353 44 H 3.392239 5.150882 5.019917 9.901031 6.141738 45 H 2.548461 3.918935 3.537071 8.146974 4.487900 46 H 2.767501 4.802518 4.192119 8.574514 5.087112 47 H 2.691467 4.483719 4.393810 9.427051 5.577738 48 H 3.436176 5.707924 5.404757 10.243017 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043723 9.087558 9.047083 7.940003 6.727513 27 C 8.712144 9.622830 9.383106 8.163024 7.075893 28 C 10.095521 11.006737 10.743114 9.501271 8.438008 29 C 10.854726 11.865661 11.728578 10.541326 9.396703 30 C 10.334790 11.445407 11.470925 10.378080 9.144938 31 C 8.979940 10.114064 10.200405 9.159591 7.895197 32 H 7.863263 8.312569 8.054182 7.301148 6.793876 33 H 9.097785 10.059904 10.117583 9.212765 8.157666 34 H 5.122228 6.015252 5.862930 4.746654 3.557334 35 H 6.804017 8.074536 8.405271 7.547485 6.171947 36 H 2.933091 4.252955 5.274951 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265556 9.061619 8.690715 7.419079 6.433231 42 H 11.932218 12.932247 12.766460 11.558679 10.435733 43 H 11.063347 12.226194 12.334886 11.287934 10.022122 44 H 7.104895 8.264777 8.581046 7.804166 6.566980 45 H 5.426126 6.531028 6.836355 6.118690 4.925849 46 H 6.444849 7.430744 7.308450 6.149016 4.919342 47 H 6.777248 7.931299 8.083838 7.115966 5.805070 48 H 7.833632 8.935935 8.936107 7.821995 6.540056 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661079 5.657076 6.495039 7.264907 7.268795 33 H 3.144006 3.636082 4.050619 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318025 9.605192 10.031165 9.213568 37 H 8.343077 9.152515 10.522661 11.167955 10.523644 38 H 10.065103 10.645768 12.031836 12.861315 12.395008 39 H 8.165889 8.204650 9.489154 10.621794 10.600090 40 H 5.909483 6.141806 7.481233 8.488876 8.328961 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492179 5.717540 6.138477 5.431930 46 H 3.323533 3.655211 4.737293 5.442470 5.225149 47 H 4.009436 4.729170 5.642462 5.963499 5.409580 48 H 2.667163 3.192813 3.930584 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517467 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969709 4.928099 0.000000 35 H 2.830111 7.123372 4.804312 3.491885 0.000000 36 H 7.853694 8.695363 8.562194 5.242909 5.204746 37 H 9.145779 8.313492 9.276249 5.649024 6.816192 38 H 11.047801 9.062145 10.901308 7.037894 8.943668 39 H 9.458349 7.363714 9.485217 5.033754 8.086506 40 H 7.138381 6.441034 7.567660 2.774497 5.629790 41 H 3.369232 5.303928 4.179188 3.168276 4.521699 42 H 3.390745 8.052872 4.836594 6.932970 6.062349 43 H 2.135914 8.060522 4.146366 6.558652 4.573264 44 H 2.800123 5.152982 2.699870 3.637907 2.572081 45 H 4.103609 4.586088 3.797626 2.551770 3.016624 46 H 4.248955 7.402226 6.237033 2.666747 3.062500 47 H 4.430939 8.585878 6.843248 3.901284 2.516595 48 H 3.068138 7.892708 5.739320 3.759887 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315596 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816828 10.106196 7.359034 5.454694 42 H 11.094025 12.251202 13.933167 11.597926 9.507676 43 H 9.722770 11.168825 13.144494 11.562320 9.247872 44 H 6.042565 7.113347 9.072065 8.320296 6.123839 45 H 4.824898 5.522085 7.348611 6.693092 4.614368 46 H 5.813773 6.882161 8.457145 6.374363 4.037608 47 H 5.374006 6.966386 8.862348 7.533008 5.145519 48 H 6.704007 8.113990 9.926097 8.087149 5.701071 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522599 0.000000 45 H 4.568101 7.197553 6.081200 1.773212 0.000000 46 H 3.496109 6.397851 6.060039 4.768067 4.402616 47 H 4.898592 6.877923 5.989142 4.920124 4.819584 48 H 3.556894 5.136205 4.548399 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716097365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3354 929. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000069 -0.000000794 -0.000000652 2 9 0.000000039 0.000000012 -0.000000031 3 9 0.000000746 0.000001228 0.000000505 4 8 0.000000140 0.000000329 0.000000124 5 7 -0.000000326 -0.000000024 0.000000651 6 7 -0.000000632 0.000000359 0.000000562 7 7 -0.000000396 0.000000445 0.000000960 8 7 0.000000057 -0.000000317 -0.000000259 9 7 -0.000000353 -0.000000397 -0.000000101 10 6 -0.000000636 0.000000511 0.000001062 11 6 -0.000000566 0.000000534 0.000000833 12 6 -0.000000281 0.000000096 0.000000232 13 6 0.000000134 -0.000000062 0.000000037 14 6 0.000000234 -0.000000109 -0.000000320 15 6 0.000000577 0.000000020 -0.000000514 16 6 0.000000002 -0.000000376 -0.000000365 17 6 -0.000000196 -0.000000882 -0.000000584 18 6 -0.000000118 -0.000000538 -0.000000521 19 6 -0.000000180 -0.000000485 -0.000000044 20 6 -0.000000191 -0.000000529 -0.000000415 21 6 -0.000000399 -0.000000828 -0.000000331 22 6 -0.000000595 -0.000000694 -0.000000313 23 6 -0.000000238 -0.000000478 -0.000000261 24 6 0.000000014 -0.000000211 -0.000000214 25 6 -0.000000027 -0.000000185 -0.000000279 26 6 0.000000234 0.000000390 0.000000136 27 6 0.000000456 0.000000696 0.000000264 28 6 0.000000663 0.000000902 0.000000293 29 6 0.000000554 0.000000838 0.000000326 30 6 0.000000365 0.000000535 0.000000166 31 6 0.000000236 0.000000269 0.000000072 32 1 -0.000000706 0.000000542 0.000001129 33 1 -0.000000414 0.000000414 0.000000697 34 1 0.000000107 0.000000149 -0.000000007 35 1 0.000000158 -0.000000236 -0.000000361 36 1 -0.000000372 -0.000001070 -0.000000761 37 1 -0.000000543 -0.000001057 -0.000000498 38 1 -0.000000623 -0.000000977 -0.000000370 39 1 0.000000128 0.000000031 -0.000000089 40 1 0.000000200 -0.000000046 -0.000000182 41 1 0.000000479 0.000000756 0.000000307 42 1 0.000000680 0.000001025 0.000000369 43 1 0.000000344 0.000000450 0.000000118 44 1 -0.000000362 -0.000000128 0.000000199 45 1 -0.000000382 -0.000000235 0.000000099 46 1 0.000000676 0.000000138 -0.000000444 47 1 0.000000673 -0.000000183 -0.000000754 48 1 0.000000710 0.000000172 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000038 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.82D-11 DEPred=-1.44D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.35167357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 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2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.509861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976559 6.690076 2 9 0 -2.017278 10.804806 2.789888 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114040 11.201012 5.099613 6 7 0 2.097946 10.929544 5.983443 7 7 0 2.721436 12.601897 4.591108 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759694 4.203455 11.983765 10 6 0 3.035323 11.794272 5.636921 11 6 0 1.504554 12.195388 4.278945 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280771 8.049668 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978834 4.687716 11.271180 20 6 0 0.126610 6.441838 8.683643 21 6 0 -0.106632 6.377037 10.065283 22 6 0 0.822416 5.801236 10.916235 23 6 0 2.016673 5.281575 10.396190 24 6 0 2.265169 5.349600 9.018679 25 6 0 1.326806 5.924771 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865457 0.782487 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978298 11.847463 6.164140 33 1 0 0.877830 12.587125 3.489886 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731223 7.072865 8.956078 37 1 0 -1.014801 6.796871 10.485659 38 1 0 0.635278 5.758254 11.983826 39 1 0 3.189850 4.949275 8.616830 40 1 0 1.514943 5.971730 7.109118 41 1 0 1.957079 8.698090 2.405425 42 1 0 0.430827 10.827305 -0.992945 43 1 0 -1.601443 11.471650 0.359180 44 1 0 -0.937901 11.093218 4.816799 45 1 0 -0.267784 10.114800 6.135101 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243984 6.499169 3.635059 48 1 0 -1.360441 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435522 3.911133 5.614118 2.839498 0.000000 6 N 5.901493 5.210511 6.244993 3.094269 1.350156 7 N 7.622769 5.378600 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707423 13.182716 9.039074 10.166456 10 C 7.187351 5.883317 6.222976 4.058812 2.081342 11 C 6.600507 4.068699 5.244374 3.787528 1.347138 12 C 4.086387 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717673 3.812072 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333321 9.534108 4.991320 5.910099 18 C 2.544038 6.352751 8.790160 4.090193 5.328088 19 C 8.191613 11.589316 12.279610 8.003520 9.164537 20 C 3.984007 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728521 10.848167 6.091723 7.029840 22 C 6.076025 9.956761 11.648557 6.980420 7.942022 23 C 6.766863 10.229109 11.236553 6.788435 7.994261 24 C 6.296975 9.321827 9.933924 5.631896 7.136050 25 C 4.981517 8.000380 8.992358 4.493161 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029709 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737573 31 C 5.599676 1.355821 4.067471 3.684480 3.704407 32 H 7.964626 6.958422 6.885660 4.787620 3.123314 33 H 6.800493 3.471067 5.011619 4.268144 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833738 37 H 4.426247 8.734609 11.373302 6.590903 7.275845 38 H 6.774121 10.818144 12.696038 8.001197 8.788926 39 H 7.122380 9.764971 9.777238 5.820658 7.467531 40 H 4.923665 7.381798 7.984332 3.644911 5.616425 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469808 44 H 4.161941 2.314434 6.137411 3.360147 2.074142 45 H 3.484479 3.837615 6.773776 2.732959 2.039983 46 H 4.214185 4.653053 5.476694 2.616752 5.173928 47 H 3.468730 4.393656 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414127 0.000000 9 N 9.165454 11.236689 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921070 0.000000 11 C 2.204493 1.320416 5.658969 11.327881 2.085245 12 C 2.429163 3.602034 3.377887 10.060019 3.468596 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782666 16 C 4.688476 6.419887 1.304078 8.895240 5.961912 17 C 5.991105 8.019425 2.306489 7.761469 7.307834 18 C 5.207075 7.343681 1.378452 6.864030 6.510031 19 C 8.227792 10.359724 6.488553 1.162767 9.069245 20 C 5.596137 7.837620 2.462670 5.394484 6.811143 21 C 6.499762 8.758621 3.732142 4.832547 7.669987 22 C 7.229035 9.479582 4.877441 3.510003 8.287616 23 C 7.167879 9.369246 5.090806 2.592461 8.130406 24 C 6.354243 8.509252 4.251786 3.512689 7.318689 25 C 5.518062 7.705796 2.870712 4.835513 6.619378 26 C 4.054987 4.392936 4.434674 11.366152 4.686272 27 C 4.436882 4.494138 5.194003 11.538952 4.815106 28 C 5.530645 5.086086 6.543593 12.854688 5.677278 29 C 6.223362 5.561150 7.216237 13.942408 6.358500 30 C 5.958091 5.475224 6.695392 13.809966 6.260969 31 C 4.942632 4.912751 5.369342 12.587755 5.475561 32 H 2.100226 2.150186 6.322117 9.609718 1.081661 33 H 3.233278 2.147509 6.161333 12.277501 3.145338 34 H 3.209971 4.980007 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322882 10.951375 6.147522 36 H 6.857946 8.908123 3.349940 7.715724 8.158526 37 H 6.858435 9.077638 4.072215 5.636127 8.055295 38 H 8.055200 10.287846 5.836286 3.489895 9.081681 39 H 6.624998 8.659588 4.892238 3.495314 7.467109 40 H 5.117319 7.194103 2.523077 5.650477 6.195233 41 H 4.219176 4.538850 4.937980 10.732929 4.603424 42 H 7.173543 6.291082 8.289605 14.944957 7.188431 43 H 6.753643 6.154182 7.454869 14.720714 7.032655 44 H 3.256411 3.964567 4.097184 10.995527 4.117109 45 H 2.506689 4.183898 2.765154 9.239666 3.738894 46 H 5.634497 6.952882 2.992054 9.638428 6.658672 47 H 6.632910 7.925448 3.468261 10.536382 7.740584 48 H 6.093634 6.953549 4.180965 11.328251 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820246 3.915466 4.674637 18 C 6.664432 4.388021 4.275554 3.671817 4.348053 19 C 10.364844 8.981354 8.941569 8.924031 9.262673 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362466 6.411687 6.534262 6.147633 6.770245 22 C 9.241434 7.494047 7.602558 7.346153 7.885110 23 C 9.245743 7.690043 7.640430 7.546369 7.933468 24 C 8.361126 6.846787 6.609625 6.600960 6.870146 25 C 7.384985 5.646644 5.353183 5.238646 5.560282 26 C 3.315801 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397961 4.398237 3.851348 4.424174 4.640330 31 C 3.703088 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915728 34 H 4.348757 2.649793 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127584 5.746482 5.879530 4.951717 5.673785 37 H 8.603164 6.560206 6.823122 6.313143 7.049166 38 H 10.077575 8.354354 8.563925 8.277702 8.864932 39 H 8.611830 7.306303 6.952697 7.077457 7.211569 40 H 6.836951 5.159960 4.636930 4.613520 4.786608 41 H 3.993238 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053273 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741472 7.896105 7.011010 8.851146 7.099590 33 H 5.736690 7.635852 7.223044 11.285541 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878354 44 H 3.392248 5.150904 5.019927 9.901025 6.141742 45 H 2.548462 3.918952 3.537077 8.146967 4.487901 46 H 2.767502 4.802512 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939986 6.727494 27 C 8.712157 9.622840 9.383102 8.163006 7.075874 28 C 10.095534 11.006747 10.743110 9.501253 8.437990 29 C 10.854739 11.865671 11.728575 10.541309 9.396686 30 C 10.334805 11.445417 11.470923 10.378063 9.144922 31 C 8.979955 10.114075 10.200402 9.159575 7.895181 32 H 7.863278 8.312572 8.054136 7.301057 6.793793 33 H 9.097813 10.059921 10.117562 9.212710 8.157615 34 H 5.122241 6.015262 5.862927 4.746635 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419059 6.433211 42 H 11.932231 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287919 10.022107 44 H 7.104924 8.264799 8.581043 7.804140 6.566953 45 H 5.426156 6.531049 6.836350 6.118660 4.925816 46 H 6.444850 7.430749 7.308465 6.149038 4.919365 47 H 6.777239 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657092 6.495060 7.264929 7.268813 33 H 3.143997 3.636063 4.050601 4.069361 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395027 39 H 8.165859 8.204618 9.489123 10.621764 10.600062 40 H 5.909448 6.141770 7.481199 8.488845 8.328932 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436905 4.969699 4.928084 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853701 8.695366 8.562219 5.242911 5.204745 37 H 9.145807 8.313546 9.276310 5.649049 6.816201 38 H 11.047819 9.062174 10.901345 7.037911 8.943673 39 H 9.458321 7.363582 9.485132 5.033724 8.086498 40 H 7.138350 6.440912 7.567576 2.774450 5.629782 41 H 3.369232 5.303943 4.179166 3.168276 4.521699 42 H 3.390745 8.052896 4.836584 6.932970 6.062351 43 H 2.135914 8.060540 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551770 3.016617 46 H 4.248950 7.402227 6.237021 2.666754 3.062500 47 H 4.430937 8.585878 6.843245 3.901288 2.516597 48 H 3.068134 7.892716 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106214 7.359000 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722776 11.168854 13.144513 11.562294 9.247845 44 H 6.042589 7.113402 9.072100 8.320251 6.123790 45 H 4.824916 5.522141 7.348646 6.693045 4.614309 46 H 5.813766 6.882156 8.457146 6.374392 4.037643 47 H 5.373991 6.966365 8.862337 7.533044 5.145562 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768069 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556896 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717527479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000016 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3143 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000076 -0.000000786 -0.000000620 2 9 0.000000058 -0.000000027 -0.000000061 3 9 0.000000822 0.000001215 0.000000453 4 8 0.000000260 0.000000266 0.000000058 5 7 -0.000000660 0.000000509 0.000000303 6 7 -0.000000303 -0.000000016 0.000000956 7 7 -0.000000929 0.000000563 0.000001172 8 7 0.000000091 -0.000000329 -0.000000380 9 7 -0.000000328 -0.000000398 -0.000000092 10 6 -0.000000531 0.000000560 0.000000734 11 6 -0.000000133 0.000000351 0.000000677 12 6 -0.000000340 -0.000000209 0.000000190 13 6 0.000000052 0.000000310 0.000000036 14 6 0.000000222 -0.000000158 -0.000000306 15 6 0.000000597 0.000000008 -0.000000498 16 6 -0.000000044 -0.000000307 -0.000000526 17 6 -0.000000230 -0.000000811 -0.000000696 18 6 -0.000000201 -0.000000639 -0.000000173 19 6 -0.000000180 -0.000000524 -0.000000029 20 6 -0.000000157 -0.000000537 -0.000000338 21 6 -0.000000428 -0.000000731 -0.000000549 22 6 -0.000000452 -0.000000745 -0.000000308 23 6 -0.000000336 -0.000000418 -0.000000251 24 6 -0.000000072 -0.000000190 -0.000000305 25 6 -0.000000021 -0.000000279 -0.000000185 26 6 0.000000283 0.000000376 0.000000121 27 6 0.000000466 0.000000692 0.000000250 28 6 0.000000526 0.000000942 0.000000398 29 6 0.000000575 0.000000835 0.000000291 30 6 0.000000392 0.000000504 0.000000177 31 6 0.000000203 0.000000346 0.000000089 32 1 -0.000000748 0.000000518 0.000001146 33 1 -0.000000361 0.000000357 0.000000796 34 1 0.000000110 0.000000088 0.000000092 35 1 0.000000138 -0.000000260 -0.000000362 36 1 -0.000000279 -0.000001105 -0.000000749 37 1 -0.000000529 -0.000000987 -0.000000488 38 1 -0.000000587 -0.000000946 -0.000000333 39 1 0.000000121 -0.000000023 -0.000000053 40 1 0.000000162 -0.000000056 -0.000000223 41 1 0.000000501 0.000000767 0.000000303 42 1 0.000000684 0.000001013 0.000000384 43 1 0.000000335 0.000000439 0.000000143 44 1 -0.000000337 -0.000000119 0.000000169 45 1 -0.000000415 -0.000000201 0.000000241 46 1 0.000000681 0.000000135 -0.000000454 47 1 0.000000671 -0.000000170 -0.000000748 48 1 0.000000724 0.000000174 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000056 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= 2.73D-11 DEPred=-1.51D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.99804051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 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2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11719 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96211 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 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0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.598555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962494 7.976578 6.690080 2 9 0 -2.017280 10.804791 2.789884 3 9 0 2.371030 9.380295 -0.060150 4 8 0 1.086119 8.435276 4.457246 5 7 0 1.114023 11.201026 5.099611 6 7 0 2.097943 10.929562 5.983427 7 7 0 2.721392 12.601941 4.591106 8 7 0 -0.484285 7.381147 6.490646 9 7 0 3.759676 4.203415 11.983761 10 6 0 3.035303 11.794307 5.636905 11 6 0 1.504514 12.195415 4.278949 12 6 0 -0.112852 10.439030 5.104451 13 6 0 -0.055268 9.197290 4.171211 14 6 0 -1.348764 8.336822 4.372329 15 6 0 -1.355665 7.109360 3.451679 16 6 0 -1.468502 7.891447 5.803966 17 6 0 -2.181122 7.280791 8.049673 18 6 0 -0.860602 7.035206 7.770818 19 6 0 2.978819 4.687683 11.271178 20 6 0 0.126612 6.441833 8.683644 21 6 0 -0.106602 6.377093 10.065290 22 6 0 0.822441 5.801283 10.916242 23 6 0 2.016664 5.281552 10.396188 24 6 0 2.265132 5.349517 9.018669 25 6 0 1.326774 5.924697 8.175827 26 6 0 0.059181 9.650889 2.719803 27 6 0 1.176797 9.302230 1.959869 28 6 0 1.284523 9.731911 0.645660 29 6 0 0.311479 10.509844 0.036802 30 6 0 -0.808045 10.865453 0.782488 31 6 0 -0.913192 10.435046 2.095241 32 1 0 3.978283 11.847508 6.164114 33 1 0 0.877776 12.587152 3.489901 34 1 0 0.930487 8.013150 5.323461 35 1 0 -2.212012 8.965291 4.135440 36 1 0 -2.731210 7.072893 8.956088 37 1 0 -1.014743 6.796984 10.485671 38 1 0 0.635327 5.758348 11.983839 39 1 0 3.189786 4.949138 8.616814 40 1 0 1.514888 5.971612 7.109102 41 1 0 1.957095 8.698107 2.405433 42 1 0 0.430837 10.827312 -0.992940 43 1 0 -1.601442 11.471640 0.359178 44 1 0 -0.937916 11.093205 4.816805 45 1 0 -0.267784 10.114795 6.135105 46 1 0 -0.468112 6.498713 3.631739 47 1 0 -2.243957 6.499151 3.635054 48 1 0 -1.360410 7.415282 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909557 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646205 4.245678 4.790711 0.000000 5 N 5.435499 3.911125 5.614112 2.839503 0.000000 6 N 5.901483 5.210504 6.244968 3.094265 1.350157 7 N 7.622745 5.378584 5.668856 4.478072 2.191980 8 N 2.556528 5.269446 7.420400 2.777062 4.368185 9 N 9.351331 12.707430 13.182724 9.039081 10.166492 10 C 7.187336 5.883304 6.222953 4.058818 2.081342 11 C 6.600477 4.068683 5.244381 3.787544 1.347137 12 C 4.086362 3.019577 5.827837 2.423105 1.444259 13 C 4.035692 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846807 15 C 3.717689 3.812076 5.601637 2.954916 5.055370 16 C 1.739097 4.227697 7.165649 2.938621 4.256625 17 C 1.715563 6.333309 9.534109 4.991316 5.910084 18 C 2.544037 6.352746 8.790161 4.090193 5.328090 19 C 8.191611 11.589322 12.279617 8.003527 9.164570 20 C 3.984007 7.639900 9.493466 4.770420 6.039055 21 C 4.701756 8.728501 10.848153 6.091705 7.029810 22 C 6.076026 9.956747 11.648546 6.980407 7.942005 23 C 6.766862 10.229112 11.236559 6.788441 7.994289 24 C 6.296972 9.321847 9.933948 5.631924 7.136121 25 C 4.981514 8.000400 8.992382 4.493192 6.111302 26 C 5.262788 2.376571 3.625742 2.356062 3.029703 27 C 6.423860 3.626120 2.347927 2.645132 3.669788 28 C 7.592981 4.080524 1.342497 4.030982 4.693085 29 C 7.835971 3.617952 2.350964 4.944110 5.172411 30 C 6.920036 2.344263 3.608636 4.795567 4.737563 31 C 5.599665 1.355821 4.067471 3.684480 3.704398 32 H 7.964617 6.958410 6.885627 4.787623 3.123314 33 H 6.800456 3.471049 5.011647 4.268165 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200991 35 H 2.840239 2.287401 6.227317 3.355912 4.121971 36 H 2.450496 7.242847 10.613647 6.055384 6.833719 37 H 4.426250 8.734571 11.373271 6.590867 7.275773 38 H 6.774123 10.818120 12.696016 8.001173 8.788884 39 H 7.122377 9.765005 9.777280 5.820703 7.467637 40 H 4.923659 7.381834 7.984377 3.644973 5.616539 41 H 6.563624 4.514596 2.591490 2.244463 3.772792 42 H 8.869621 4.505945 2.593898 5.987968 6.142115 43 H 7.358549 2.554592 4.508891 5.765124 5.469797 44 H 4.161903 2.314437 6.137416 3.360147 2.074141 45 H 3.484456 3.837621 6.773773 2.732956 2.039984 46 H 4.214200 4.653058 5.476704 2.616749 5.173930 47 H 3.468756 4.393658 6.576749 3.938780 5.960586 48 H 4.611258 3.474218 4.883682 3.353687 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417739 6.414149 0.000000 9 N 9.165502 11.236754 7.634363 0.000000 10 C 1.321554 1.358126 5.708972 9.921137 0.000000 11 C 2.204493 1.320416 5.658984 11.327928 2.085245 12 C 2.429164 3.602034 3.377891 10.060034 3.468597 13 C 3.304726 4.413366 2.976947 10.026391 4.294693 14 C 4.604099 5.899600 2.479497 10.055601 5.724806 15 C 5.738563 6.934633 3.173089 10.363766 6.782665 16 C 4.688483 6.419890 1.304078 8.895240 5.961919 17 C 5.991102 8.019412 2.306490 7.761467 7.307830 18 C 5.207088 7.343690 1.378452 6.864029 6.510047 19 C 8.227837 10.359784 6.488553 1.162767 9.069307 20 C 5.596161 7.837645 2.462670 5.394483 6.811173 21 C 6.499738 8.758595 3.732137 4.832547 7.669966 22 C 7.229025 9.479573 4.877438 3.510004 8.287611 23 C 7.167920 9.369296 5.090805 2.592462 8.130460 24 C 6.354333 8.509356 4.251789 3.512689 7.318799 25 C 5.518151 7.705892 2.870717 4.835513 6.619480 26 C 4.054972 4.392932 4.434676 11.366159 4.686259 27 C 4.436862 4.494138 5.194006 11.538960 4.815090 28 C 5.530622 5.086080 6.543595 12.854696 5.677256 29 C 6.223341 5.561136 7.216238 13.942415 6.358476 30 C 5.958074 5.475207 6.695393 13.809973 6.260947 31 C 4.942618 4.912737 5.369343 12.587762 5.475545 32 H 2.100226 2.150186 6.322144 9.609799 1.081661 33 H 3.233278 2.147509 6.161345 12.277543 3.145338 34 H 3.209979 4.980029 1.939930 8.177897 4.338853 35 H 5.084204 6.145839 3.322882 10.951377 6.147523 36 H 6.857939 8.908104 3.349940 7.715719 8.158517 37 H 6.858368 9.077562 4.072205 5.636129 8.055225 38 H 8.055162 10.287805 5.836281 3.489896 9.081644 39 H 6.625128 8.659741 4.892244 3.495313 7.467266 40 H 5.117457 7.194249 2.523087 5.650477 6.195386 41 H 4.219155 4.538858 4.937984 10.732936 4.603411 42 H 7.173521 6.291066 8.289606 14.944964 7.188405 43 H 6.753627 6.154160 7.454869 14.720721 7.032632 44 H 3.256414 3.964564 4.097182 10.995537 4.117108 45 H 2.506694 4.183898 2.765161 9.239677 3.738896 46 H 5.634492 6.952893 2.992040 9.638406 6.658673 47 H 6.632910 7.925451 3.468252 10.536362 7.740586 48 H 6.093625 6.953549 4.180956 11.328234 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381314 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969392 2.523558 1.504088 2.481461 17 C 7.208038 4.788168 4.820238 3.915466 4.674646 18 C 6.664434 4.388013 4.275552 3.671816 4.348051 19 C 10.364887 8.981367 8.941576 8.924030 9.262658 20 C 7.375883 5.370805 5.290338 4.935093 5.478703 21 C 8.362435 6.411653 6.534242 6.147626 6.770246 22 C 9.241418 7.494023 7.602544 7.346147 7.885107 23 C 9.245778 7.690052 7.640435 7.546367 7.933454 24 C 8.361208 6.846828 6.609649 6.600963 6.870123 25 C 7.385063 5.646687 5.353210 5.238650 5.560259 26 C 3.315801 2.517401 1.524938 2.537702 2.999467 27 C 3.722372 3.583839 2.533580 3.623595 3.667088 28 C 4.395229 4.725832 3.809248 4.771640 4.660699 29 C 4.718082 5.085876 4.353233 5.125937 5.099416 30 C 4.397951 4.398237 3.851348 4.424174 4.640334 31 C 3.703078 3.113825 2.564708 3.126883 3.618825 32 H 3.129604 4.454669 5.221575 6.626676 7.632716 33 H 1.081136 2.864008 3.581329 4.878675 5.915735 34 H 4.348776 2.649795 1.923949 2.490863 3.089805 35 H 4.926141 2.741781 2.169481 1.093748 2.155305 36 H 8.127559 5.746459 5.879522 4.951718 5.673797 37 H 8.603087 6.560140 6.823084 6.313130 7.049174 38 H 10.077532 8.354313 8.563901 8.277694 8.864933 39 H 8.611954 7.306369 6.952737 7.077463 7.211539 40 H 6.837076 5.160038 4.636981 4.613529 4.786574 41 H 3.993251 3.821019 2.723372 3.863666 3.820095 42 H 5.551333 6.133884 5.437069 6.177025 6.063778 43 H 5.053258 5.079350 4.700523 5.098658 5.352892 44 H 2.733061 1.091520 2.188688 2.822056 4.231915 45 H 3.303836 1.091504 2.178040 2.727102 4.173356 46 H 6.063213 4.221515 2.782766 2.168563 1.092273 47 H 6.849311 4.714168 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829615 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723020 3.030349 2.503244 3.718615 1.402686 22 C 5.979345 4.407670 3.774771 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763010 2.486338 3.720303 1.402033 26 C 3.865426 6.248507 5.761992 10.309400 6.772739 27 C 4.874935 7.242068 6.561823 10.547123 7.381998 28 C 6.129811 8.534524 7.914648 11.883455 8.762109 29 C 6.579097 8.991438 8.559316 12.931491 9.557759 30 C 5.873343 8.218706 7.969335 12.748247 9.103310 31 C 4.531325 6.856547 6.616181 11.505553 7.773930 32 H 6.741482 7.896107 7.011031 8.851221 7.099628 33 H 5.736685 7.635826 7.223040 11.285578 8.081098 34 H 2.449662 4.201273 3.186523 7.115458 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939321 37 H 4.829297 2.743829 2.729640 4.584180 2.162435 38 H 6.867826 5.072266 4.649486 2.673232 3.408406 39 H 6.186190 5.882594 4.633900 2.675540 3.408173 40 H 3.780180 4.032259 2.685526 4.595046 2.151185 41 H 4.892386 7.140803 6.284267 9.784112 6.917902 42 H 7.643607 10.058280 9.635940 13.949762 10.628323 43 H 6.517758 8.777412 8.669671 13.640843 9.878353 44 H 3.392235 5.150874 5.019913 9.901034 6.141736 45 H 2.548461 3.918930 3.537069 8.146976 4.487900 46 H 2.767501 4.802520 4.192117 8.574509 5.087109 47 H 2.691468 4.483723 4.393810 9.427046 5.577736 48 H 3.436176 5.707926 5.404756 10.243014 6.527603 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043719 9.087555 9.047085 7.940009 6.727519 27 C 8.712140 9.622827 9.383108 8.163030 7.075900 28 C 10.095517 11.006735 10.743116 9.501276 8.438014 29 C 10.854722 11.865658 11.728579 10.541331 9.396708 30 C 10.334787 11.445404 11.470927 10.378085 9.144943 31 C 8.979936 10.114061 10.200406 9.159596 7.895203 32 H 7.863262 8.312574 8.054202 7.301181 6.793907 33 H 9.097778 10.059901 10.117591 9.212784 8.157684 34 H 5.122224 6.015250 5.862932 4.746660 3.557341 35 H 6.804016 8.074535 8.405272 7.547487 6.171948 36 H 2.933093 4.252956 5.274950 5.285582 4.288869 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148054 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143902 1.084200 41 H 8.265553 9.061616 8.690717 7.419085 6.433238 42 H 11.932215 12.932244 12.766462 11.558685 10.435738 43 H 11.063343 12.226191 12.334888 11.287939 10.022127 44 H 7.104885 8.264770 8.581047 7.804174 6.566988 45 H 5.426117 6.531022 6.836356 6.118699 4.925858 46 H 6.444848 7.430742 7.308445 6.149008 4.919335 47 H 6.777250 7.931300 8.083834 7.115958 5.805062 48 H 7.833631 8.935934 8.936103 7.821990 6.540051 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661075 5.657070 6.495031 7.264899 7.268787 33 H 3.144008 3.636087 4.050624 4.069373 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637248 35 H 2.762679 4.041122 4.999203 5.054947 4.101711 36 H 7.302301 8.318025 9.605192 10.031164 9.213567 37 H 8.343069 9.152508 10.522654 11.167948 10.523636 38 H 10.065098 10.645763 12.031831 12.861310 12.395003 39 H 8.165898 8.204660 9.489164 10.621803 10.600099 40 H 5.909494 6.141817 7.481244 8.488885 8.328970 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918415 4.974910 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431931 46 H 3.323535 3.655213 4.737296 5.442472 5.225151 47 H 4.009437 4.729170 5.642463 5.963500 5.409581 48 H 2.667163 3.192813 3.930584 4.238963 3.851460 31 32 33 34 35 31 C 0.000000 32 H 6.517462 0.000000 33 H 3.127971 4.160725 0.000000 34 H 4.436906 4.969714 4.928104 0.000000 35 H 2.830111 7.123373 4.804309 3.491885 0.000000 36 H 7.853692 8.695364 8.562186 5.242908 5.204746 37 H 9.145771 8.313480 9.276231 5.649017 6.816189 38 H 11.047796 9.062142 10.901299 7.037890 8.943667 39 H 9.458357 7.363760 9.485245 5.033764 8.086508 40 H 7.138390 6.441077 7.567688 2.774512 5.629792 41 H 3.369232 5.303924 4.179195 3.168276 4.521699 42 H 3.390745 8.052863 4.836595 6.932970 6.062348 43 H 2.135914 8.060514 4.146362 6.558652 4.573263 44 H 2.800124 5.152983 2.699868 3.637907 2.572080 45 H 4.103610 4.586089 3.797625 2.551770 3.016627 46 H 4.248957 7.402227 6.237036 2.666744 3.062500 47 H 4.430939 8.585880 6.843247 3.901282 2.516595 48 H 3.068140 7.892706 5.739321 3.759885 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315602 0.000000 38 H 4.714751 2.458862 0.000000 39 H 6.299495 4.958349 4.303132 0.000000 40 H 4.759572 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816821 10.106192 7.359045 5.454707 42 H 11.094024 12.251194 13.933162 11.597935 9.507685 43 H 9.722767 11.168817 13.144489 11.562329 9.247881 44 H 6.042555 7.113330 9.072054 8.320310 6.123854 45 H 4.824892 5.522069 7.348600 6.693107 4.614385 46 H 5.813776 6.882162 8.457145 6.374353 4.037596 47 H 5.374011 6.966392 8.862352 7.532996 5.145505 48 H 6.704010 8.113991 9.926097 8.087142 5.701063 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522600 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496111 6.397854 6.060041 4.768066 4.402616 47 H 4.898593 6.877923 5.989143 4.920122 4.819585 48 H 3.556893 5.136206 4.548401 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301472 0.0722043 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2714561048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000019 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3060 2960. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000102 -0.000000787 -0.000000654 2 9 0.000000034 0.000000018 -0.000000021 3 9 0.000000731 0.000001230 0.000000514 4 8 0.000000124 0.000000333 0.000000144 5 7 -0.000000236 -0.000000131 0.000000758 6 7 -0.000000698 0.000000456 0.000000443 7 7 -0.000000247 0.000000464 0.000000922 8 7 0.000000040 -0.000000307 -0.000000241 9 7 -0.000000362 -0.000000394 -0.000000107 10 6 -0.000000681 0.000000441 0.000001169 11 6 -0.000000723 0.000000518 0.000000847 12 6 -0.000000241 0.000000173 0.000000243 13 6 0.000000148 -0.000000108 0.000000046 14 6 0.000000233 -0.000000108 -0.000000324 15 6 0.000000577 0.000000018 -0.000000514 16 6 0.000000048 -0.000000423 -0.000000280 17 6 -0.000000185 -0.000000892 -0.000000575 18 6 -0.000000077 -0.000000513 -0.000000641 19 6 -0.000000263 -0.000000427 -0.000000122 20 6 -0.000000178 -0.000000532 -0.000000419 21 6 -0.000000361 -0.000000862 -0.000000304 22 6 -0.000000550 -0.000000717 -0.000000333 23 6 -0.000000240 -0.000000477 -0.000000270 24 6 0.000000021 -0.000000223 -0.000000125 25 6 -0.000000032 -0.000000170 -0.000000272 26 6 0.000000227 0.000000387 0.000000138 27 6 0.000000452 0.000000696 0.000000273 28 6 0.000000689 0.000000896 0.000000271 29 6 0.000000554 0.000000835 0.000000332 30 6 0.000000360 0.000000542 0.000000161 31 6 0.000000245 0.000000251 0.000000073 32 1 -0.000000684 0.000000551 0.000001132 33 1 -0.000000441 0.000000442 0.000000652 34 1 0.000000105 0.000000162 -0.000000031 35 1 0.000000159 -0.000000230 -0.000000363 36 1 -0.000000402 -0.000001064 -0.000000749 37 1 -0.000000549 -0.000001069 -0.000000494 38 1 -0.000000622 -0.000000983 -0.000000397 39 1 0.000000112 0.000000048 -0.000000084 40 1 0.000000209 -0.000000047 -0.000000161 41 1 0.000000470 0.000000757 0.000000307 42 1 0.000000680 0.000001027 0.000000364 43 1 0.000000344 0.000000453 0.000000113 44 1 -0.000000370 -0.000000129 0.000000207 45 1 -0.000000369 -0.000000235 0.000000045 46 1 0.000000669 0.000000144 -0.000000443 47 1 0.000000674 -0.000000185 -0.000000757 48 1 0.000000707 0.000000172 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000054 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= 9.09D-13 DEPred=-2.60D-11 R=-3.50D-02 Trust test=-3.50D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.68164344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332939D-03 Quartic linear search produced a step of -0.50303. Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 -0.00000 0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 -0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.177533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690078 2 9 0 -2.017279 10.804798 2.789886 3 9 0 2.371021 9.380283 -0.060155 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114032 11.201019 5.099612 6 7 0 2.097944 10.929553 5.983435 7 7 0 2.721415 12.601919 4.591107 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759685 4.203435 11.983763 10 6 0 3.035313 11.794290 5.636913 11 6 0 1.504534 12.195402 4.278947 12 6 0 -0.112849 10.439032 5.104449 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978827 4.687699 11.271179 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106617 6.377065 10.065286 22 6 0 0.822429 5.801260 10.916238 23 6 0 2.016669 5.281564 10.396189 24 6 0 2.265151 5.349559 9.018674 25 6 0 1.326790 5.924734 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284517 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913194 10.435048 2.095241 32 1 0 3.978290 11.847486 6.164128 33 1 0 0.877803 12.587138 3.489893 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965300 4.135446 36 1 0 -2.731217 7.072879 8.956083 37 1 0 -1.014772 6.796927 10.485665 38 1 0 0.635302 5.758301 11.983833 39 1 0 3.189818 4.949207 8.616822 40 1 0 1.514915 5.971671 7.109110 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827309 -0.992943 43 1 0 -1.601442 11.471645 0.359179 44 1 0 -0.937908 11.093211 4.816802 45 1 0 -0.267784 10.114797 6.135103 46 1 0 -0.468126 6.498716 3.631735 47 1 0 -2.243971 6.499160 3.635056 48 1 0 -1.360426 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435510 3.911129 5.614115 2.839501 0.000000 6 N 5.901488 5.210507 6.244981 3.094268 1.350156 7 N 7.622757 5.378592 5.668858 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351332 12.707427 13.182720 9.039078 10.166475 10 C 7.187343 5.883310 6.222965 4.058815 2.081342 11 C 6.600492 4.068691 5.244377 3.787536 1.347138 12 C 4.086374 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879845 2.438353 3.846806 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534109 4.991318 5.910092 18 C 2.544037 6.352748 8.790161 4.090193 5.328089 19 C 8.191612 11.589319 12.279614 8.003524 9.164554 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728511 10.848160 6.091714 7.029825 22 C 6.076025 9.956754 11.648552 6.980414 7.942014 23 C 6.766863 10.229111 11.236556 6.788438 7.994275 24 C 6.296973 9.321837 9.933936 5.631910 7.136085 25 C 4.981516 8.000390 8.992370 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599670 1.355821 4.067471 3.684480 3.704402 32 H 7.964621 6.958416 6.885644 4.787622 3.123314 33 H 6.800475 3.471058 5.011632 4.268154 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242853 10.613647 6.055386 6.833729 37 H 4.426249 8.734590 11.373286 6.590885 7.275809 38 H 6.774122 10.818132 12.696027 8.001185 8.788906 39 H 7.122378 9.764988 9.777259 5.820680 7.467584 40 H 4.923662 7.381816 7.984354 3.644942 5.616482 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161922 2.314435 6.137413 3.360147 2.074141 45 H 3.484467 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616751 5.173929 47 H 3.468743 4.393657 6.576747 3.938781 5.960585 48 H 4.611250 3.474215 4.883682 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165478 11.236721 7.634363 0.000000 10 C 1.321554 1.358126 5.708959 9.921104 0.000000 11 C 2.204493 1.320416 5.658977 11.327905 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468597 13 C 3.304728 4.413364 2.976945 10.026388 4.294694 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738565 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991103 8.019419 2.306489 7.761468 7.307832 18 C 5.207081 7.343686 1.378452 6.864030 6.510039 19 C 8.227815 10.359754 6.488553 1.162767 9.069276 20 C 5.596149 7.837632 2.462669 5.394483 6.811158 21 C 6.499750 8.758608 3.732139 4.832547 7.669977 22 C 7.229031 9.479578 4.877439 3.510004 8.287614 23 C 7.167900 9.369271 5.090806 2.592462 8.130433 24 C 6.354288 8.509304 4.251787 3.512689 7.318744 25 C 5.518106 7.705844 2.870714 4.835513 6.619429 26 C 4.054980 4.392934 4.434675 11.366156 4.686266 27 C 4.436872 4.494138 5.194004 11.538956 4.815098 28 C 5.530634 5.086083 6.543594 12.854692 5.677267 29 C 6.223352 5.561143 7.216237 13.942412 6.358488 30 C 5.958083 5.475216 6.695392 13.809969 6.260958 31 C 4.942625 4.912744 5.369343 12.587759 5.475553 32 H 2.100226 2.150186 6.322130 9.609759 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209976 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857942 8.908113 3.349940 7.715722 8.158522 37 H 6.858402 9.077600 4.072210 5.636128 8.055260 38 H 8.055181 10.287826 5.836283 3.489896 9.081663 39 H 6.625063 8.659664 4.892241 3.495314 7.467187 40 H 5.117388 7.194176 2.523082 5.650477 6.195309 41 H 4.219166 4.538854 4.937982 10.732933 4.603418 42 H 7.173532 6.291074 8.289606 14.944961 7.188418 43 H 6.753635 6.154171 7.454869 14.720717 7.032644 44 H 3.256412 3.964566 4.097183 10.995533 4.117108 45 H 2.506691 4.183898 2.765158 9.239672 3.738895 46 H 5.634495 6.952888 2.992047 9.638417 6.658673 47 H 6.632910 7.925449 3.468257 10.536372 7.740585 48 H 6.093630 6.953549 4.180961 11.328243 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364866 8.981361 8.941572 8.924031 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362450 6.411670 6.534252 6.147629 6.770245 22 C 9.241426 7.494035 7.602551 7.346150 7.885108 23 C 9.245761 7.690048 7.640433 7.546368 7.933461 24 C 8.361167 6.846807 6.609637 6.600961 6.870135 25 C 7.385024 5.646666 5.353197 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395228 4.725833 3.809248 4.771639 4.660697 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581325 4.878674 5.915731 34 H 4.348767 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603126 6.560173 6.823103 6.313137 7.049170 38 H 10.077554 8.354333 8.563913 8.277698 8.864932 39 H 8.611892 7.306336 6.952717 7.077460 7.211554 40 H 6.837013 5.159999 4.636956 4.613525 4.786591 41 H 3.993245 3.821020 2.723372 3.863665 3.820094 42 H 5.551336 6.133884 5.437069 6.177025 6.063775 43 H 5.053266 5.079350 4.700523 5.098659 5.352890 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741477 7.896106 7.011020 8.851183 7.099609 33 H 5.736688 7.635839 7.223042 11.285559 8.081093 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675541 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392242 5.150889 5.019920 9.901030 6.141739 45 H 2.548461 3.918941 3.537073 8.146972 4.487901 46 H 2.767501 4.802516 4.192120 8.574519 5.087114 47 H 2.691467 4.483715 4.393810 9.427055 5.577739 48 H 3.436175 5.707922 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075887 28 C 10.095526 11.006741 10.743113 9.501264 8.438002 29 C 10.854731 11.865664 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144933 31 C 8.979946 10.114068 10.200404 9.159585 7.895192 32 H 7.863270 8.312573 8.054169 7.301119 6.793850 33 H 9.097796 10.059911 10.117577 9.212747 8.157649 34 H 5.122233 6.015256 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061622 8.690714 7.419072 6.433224 42 H 11.932223 12.932250 12.766459 11.558673 10.435727 43 H 11.063353 12.226198 12.334886 11.287929 10.022117 44 H 7.104905 8.264785 8.581045 7.804157 6.566971 45 H 5.426137 6.531035 6.836353 6.118679 4.925837 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777245 7.931297 8.083842 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657082 6.495046 7.264914 7.268800 33 H 3.144002 3.636075 4.050612 4.069367 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343087 9.152525 10.522670 11.167965 10.523654 38 H 10.065110 10.645774 12.031843 12.861321 12.395015 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909471 6.141793 7.481221 8.488865 8.328951 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642462 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969707 4.928094 0.000000 35 H 2.830112 7.123372 4.804313 3.491884 0.000000 36 H 7.853696 8.695365 8.562202 5.242910 5.204745 37 H 9.145789 8.313513 9.276271 5.649033 6.816195 38 H 11.047808 9.062158 10.901322 7.037900 8.943670 39 H 9.458339 7.363671 9.485189 5.033744 8.086503 40 H 7.138370 6.440994 7.567631 2.774481 5.629787 41 H 3.369232 5.303934 4.179180 3.168276 4.521699 42 H 3.390745 8.052880 4.836590 6.932970 6.062349 43 H 2.135914 8.060528 4.146366 6.558652 4.573265 44 H 2.800122 5.152982 2.699873 3.637907 2.572081 45 H 4.103608 4.586087 3.797627 2.551770 3.016622 46 H 4.248954 7.402227 6.237029 2.666749 3.062500 47 H 4.430938 8.585879 6.843246 3.901285 2.516596 48 H 3.068137 7.892711 5.739317 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106203 7.359022 5.454680 42 H 11.094026 12.251211 13.933174 11.597916 9.507666 43 H 9.722772 11.168836 13.144501 11.562311 9.247863 44 H 6.042572 7.113366 9.072078 8.320281 6.123822 45 H 4.824904 5.522105 7.348623 6.693076 4.614347 46 H 5.813771 6.882159 8.457145 6.374373 4.037619 47 H 5.374001 6.966379 8.862344 7.533020 5.145534 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920125 4.819583 48 H 3.556894 5.136204 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715881223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= 0.000011 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2601 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2067 696. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 1 cycles NFock= 1 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000000800 -0.000000671 2 9 0.000000055 0.000000002 -0.000000044 3 9 0.000000783 0.000001208 0.000000468 4 8 0.000000172 0.000000274 0.000000118 5 7 -0.000000389 0.000000293 0.000000555 6 7 -0.000000482 0.000000185 0.000000613 7 7 -0.000000642 0.000000648 0.000000976 8 7 0.000000005 -0.000000246 -0.000000292 9 7 -0.000000302 -0.000000399 -0.000000070 10 6 -0.000000618 0.000000344 0.000001025 11 6 -0.000000509 0.000000353 0.000000783 12 6 -0.000000276 -0.000000017 0.000000241 13 6 0.000000102 0.000000152 0.000000040 14 6 0.000000219 -0.000000125 -0.000000311 15 6 0.000000593 0.000000005 -0.000000508 16 6 0.000000095 -0.000000389 -0.000000382 17 6 -0.000000208 -0.000000880 -0.000000624 18 6 -0.000000088 -0.000000577 -0.000000469 19 6 -0.000000515 -0.000000311 -0.000000334 20 6 -0.000000171 -0.000000541 -0.000000385 21 6 -0.000000399 -0.000000876 -0.000000372 22 6 -0.000000315 -0.000000884 -0.000000388 23 6 -0.000000203 -0.000000494 -0.000000181 24 6 -0.000000031 -0.000000153 0.000000001 25 6 0.000000074 -0.000000213 -0.000000202 26 6 0.000000267 0.000000376 0.000000123 27 6 0.000000439 0.000000688 0.000000274 28 6 0.000000595 0.000000919 0.000000354 29 6 0.000000565 0.000000837 0.000000301 30 6 0.000000372 0.000000531 0.000000183 31 6 0.000000242 0.000000293 0.000000087 32 1 -0.000000684 0.000000544 0.000001131 33 1 -0.000000374 0.000000403 0.000000754 34 1 0.000000119 0.000000134 0.000000012 35 1 0.000000148 -0.000000246 -0.000000360 36 1 -0.000000353 -0.000001103 -0.000000730 37 1 -0.000000582 -0.000001057 -0.000000501 38 1 -0.000000643 -0.000000989 -0.000000423 39 1 0.000000084 0.000000085 -0.000000065 40 1 0.000000189 -0.000000005 -0.000000186 41 1 0.000000480 0.000000763 0.000000297 42 1 0.000000682 0.000001019 0.000000372 43 1 0.000000342 0.000000451 0.000000130 44 1 -0.000000343 -0.000000130 0.000000192 45 1 -0.000000397 -0.000000210 0.000000129 46 1 0.000000664 0.000000143 -0.000000455 47 1 0.000000670 -0.000000177 -0.000000752 48 1 0.000000714 0.000000173 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000090 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.96D-11 DEPred=-2.18D-11 R=-8.98D-01 Trust test=-8.98D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.16231866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 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0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-9.120144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962520 7.976534 6.690069 2 9 0 -2.017264 10.804832 2.789906 3 9 0 2.370988 9.380247 -0.060174 4 8 0 1.086105 8.435251 4.457232 5 7 0 1.114067 11.200996 5.099604 6 7 0 2.097989 10.929512 5.983412 7 7 0 2.721464 12.601873 4.591079 8 7 0 -0.484294 7.381169 6.490657 9 7 0 3.759705 4.203508 11.983785 10 6 0 3.035365 11.794236 5.636879 11 6 0 1.504573 12.195374 4.278935 12 6 0 -0.112823 10.439025 5.104455 13 6 0 -0.055271 9.197285 4.171210 14 6 0 -1.348781 8.336841 4.372338 15 6 0 -1.355717 7.109386 3.451678 16 6 0 -1.468515 7.891455 5.803972 17 6 0 -2.181149 7.280743 8.049659 18 6 0 -0.860618 7.035196 7.770818 19 6 0 2.978841 4.687757 11.271196 20 6 0 0.126602 6.441840 8.683648 21 6 0 -0.106684 6.376953 10.065276 22 6 0 0.822369 5.801165 10.916231 23 6 0 2.016676 5.281602 10.396202 24 6 0 2.265215 5.349712 9.018704 25 6 0 1.326847 5.924868 8.175858 26 6 0 0.059172 9.650887 2.719802 27 6 0 1.176772 9.302204 1.959856 28 6 0 1.284495 9.731887 0.645647 29 6 0 0.311463 10.509843 0.036801 30 6 0 -0.808047 10.865474 0.782499 31 6 0 -0.913191 10.435065 2.095251 32 1 0 3.978351 11.847416 6.164080 33 1 0 0.877836 12.587122 3.489892 34 1 0 0.930473 8.013135 5.323452 35 1 0 -2.212019 8.965329 4.135463 36 1 0 -2.731246 7.072827 8.956064 37 1 0 -1.014894 6.796706 10.485644 38 1 0 0.635195 5.758115 11.983813 39 1 0 3.189933 4.949464 8.616866 40 1 0 1.515019 5.971891 7.109148 41 1 0 1.957061 8.698063 2.405412 42 1 0 0.430818 10.827311 -0.992941 43 1 0 -1.601434 11.471680 0.359198 44 1 0 -0.937879 11.093215 4.816824 45 1 0 -0.267746 10.114786 6.135109 46 1 0 -0.468172 6.498723 3.631720 47 1 0 -2.244016 6.499190 3.635063 48 1 0 -1.360475 7.415316 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909588 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646219 4.245679 4.790710 0.000000 5 N 5.435559 3.911123 5.614114 2.839501 0.000000 6 N 5.901542 5.210502 6.244972 3.094265 1.350156 7 N 7.622808 5.378580 5.668850 4.478063 2.191980 8 N 2.556527 5.269442 7.420400 2.777059 4.368165 9 N 9.351335 12.707409 13.182720 9.039070 10.166424 10 C 7.187398 5.883302 6.222954 4.058813 2.081342 11 C 6.600538 4.068679 5.244376 3.787536 1.347138 12 C 4.086418 3.019578 5.827840 2.423104 1.444259 13 C 4.035713 2.888187 4.881067 1.401872 2.498825 14 C 2.847078 3.006982 5.879842 2.438352 3.846807 15 C 3.717652 3.812074 5.601629 2.954920 5.055370 16 C 1.739097 4.227704 7.165647 2.938623 4.256633 17 C 1.715562 6.333330 9.534110 4.991329 5.910132 18 C 2.544038 6.352753 8.790164 4.090200 5.328101 19 C 8.191615 11.589304 12.279613 8.003516 9.164509 20 C 3.984008 7.639899 9.493467 4.770422 6.039042 21 C 4.701753 8.728542 10.848197 6.091756 7.029903 22 C 6.076024 9.956775 11.648585 6.980447 7.942067 23 C 6.766866 10.229100 11.236558 6.788434 7.994240 24 C 6.296980 9.321796 9.933903 5.631863 7.135966 25 C 4.981523 8.000350 8.992335 4.493123 6.111149 26 C 5.262804 2.376571 3.625742 2.356061 3.029703 27 C 6.423866 3.626120 2.347927 2.645130 3.669790 28 C 7.592987 4.080524 1.342497 4.030980 4.693086 29 C 7.835981 3.617952 2.350964 4.944109 5.172411 30 C 6.920052 2.344263 3.608636 4.795566 4.737562 31 C 5.599686 1.355821 4.067472 3.684480 3.704397 32 H 7.964678 6.958407 6.885628 4.787619 3.123314 33 H 6.800515 3.471044 5.011638 4.268156 2.137363 34 H 4.126061 4.785560 5.738250 0.976084 3.200980 35 H 2.840243 2.287406 6.227317 3.355911 4.121968 36 H 2.450492 7.242868 10.613648 6.055399 6.833776 37 H 4.426243 8.734655 11.373352 6.590961 7.275965 38 H 6.774117 10.818171 12.696080 8.001238 8.789005 39 H 7.122386 9.764922 9.777194 5.820598 7.467396 40 H 4.923675 7.381747 7.984281 3.644827 5.616277 41 H 6.563625 4.514595 2.591491 2.244460 3.772795 42 H 8.869629 4.505945 2.593898 5.987966 6.142115 43 H 7.358569 2.554592 4.508891 5.765124 5.469796 44 H 4.161962 2.314440 6.137423 3.360148 2.074142 45 H 3.484524 3.837624 6.773773 2.732952 2.039983 46 H 4.214167 4.653054 5.476686 2.616751 5.173928 47 H 3.468697 4.393661 6.576741 3.938781 5.960586 48 H 4.611223 3.474212 4.883679 3.353696 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165419 11.236661 7.634364 0.000000 10 C 1.321555 1.358127 5.708949 9.921040 0.000000 11 C 2.204493 1.320416 5.658964 11.327853 2.085245 12 C 2.429163 3.602034 3.377873 10.059986 3.468596 13 C 3.304726 4.413362 2.976940 10.026374 4.294691 14 C 4.604099 5.899596 2.479500 10.055605 5.724804 15 C 5.738565 6.934627 3.173111 10.363808 6.782664 16 C 4.688490 6.419896 1.304078 8.895242 5.961926 17 C 5.991153 8.019464 2.306488 7.761473 7.307882 18 C 5.207098 7.343700 1.378452 6.864031 6.510057 19 C 8.227762 10.359702 6.488554 1.162767 9.069221 20 C 5.596146 7.837629 2.462670 5.394485 6.811156 21 C 6.499846 8.758703 3.732150 4.832546 7.670081 22 C 7.229099 9.479649 4.877447 3.510003 8.287691 23 C 7.167860 9.369233 5.090807 2.592461 8.130393 24 C 6.354143 8.509163 4.251781 3.512690 7.318590 25 C 5.517965 7.705711 2.870704 4.835513 6.619285 26 C 4.054973 4.392925 4.434673 11.366145 4.686258 27 C 4.436865 4.494131 5.194003 11.538951 4.815089 28 C 5.530625 5.086072 6.543595 12.854688 5.677255 29 C 6.223341 5.561128 7.216237 13.942404 6.358473 30 C 5.958073 5.475199 6.695391 13.809958 6.260944 31 C 4.942618 4.912731 5.369341 12.587746 5.475542 32 H 2.100226 2.150186 6.322121 9.609688 1.081661 33 H 3.233278 2.147509 6.161326 12.277474 3.145338 34 H 3.209968 4.980013 1.939926 8.177887 4.338840 35 H 5.084201 6.145835 3.322880 10.951373 6.147520 36 H 6.858002 8.908169 3.349940 7.715732 8.158584 37 H 6.858587 9.077787 4.072229 5.636124 8.055459 38 H 8.055305 10.287957 5.836294 3.489895 9.081803 39 H 6.624832 8.659433 4.892229 3.495316 7.466935 40 H 5.117142 7.193944 2.523063 5.650476 6.195057 41 H 4.219160 4.538853 4.937980 10.732929 4.603413 42 H 7.173521 6.291058 8.289606 14.944955 7.188402 43 H 6.753626 6.154153 7.454869 14.720705 7.032629 44 H 3.256413 3.964568 4.097163 10.995485 4.117110 45 H 2.506690 4.183898 2.765135 9.239620 3.738895 46 H 5.634494 6.952883 2.992072 9.638462 6.658670 47 H 6.632911 7.925446 3.468275 10.536412 7.740584 48 H 6.093629 6.953543 4.180977 11.328277 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799857 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448735 2.969400 2.523562 1.504088 2.481460 17 C 7.208086 4.788209 4.820255 3.915465 4.674626 18 C 6.664444 4.388022 4.275558 3.671818 4.348057 19 C 10.364820 8.981323 8.941560 8.924034 9.262697 20 C 7.375870 5.370794 5.290336 4.935097 5.478722 21 C 8.362531 6.411724 6.534289 6.147643 6.770245 22 C 9.241483 7.494069 7.602578 7.346161 7.885116 23 C 9.245726 7.690017 7.640423 7.546372 7.933489 24 C 8.361045 6.846715 6.609590 6.600956 6.870180 25 C 7.384906 5.646571 5.353145 5.238641 5.560315 26 C 3.315795 2.517402 1.524938 2.537701 2.999463 27 C 3.722366 3.583841 2.533579 3.623592 3.667082 28 C 4.395223 4.725835 3.809248 4.771638 4.660691 29 C 4.718075 5.085878 4.353233 5.125937 5.099410 30 C 4.397944 4.398238 3.851349 4.424175 4.640330 31 C 3.703072 3.113826 2.564708 3.126885 3.618821 32 H 3.129604 4.454669 5.221574 6.626675 7.632715 33 H 1.081136 2.864008 3.581324 4.878671 5.915726 34 H 4.348762 2.649786 1.923946 2.490864 3.089817 35 H 4.926137 2.741778 2.169479 1.093749 2.155305 36 H 8.127619 5.746505 5.879540 4.951715 5.673771 37 H 8.603288 6.560290 6.823176 6.313161 7.049156 38 H 10.077662 8.354401 8.563960 8.277714 8.864931 39 H 8.611695 7.306196 6.952640 7.077448 7.211613 40 H 6.836808 5.159839 4.636859 4.613509 4.786659 41 H 3.993247 3.821021 2.723371 3.863661 3.820087 42 H 5.551326 6.133886 5.437069 6.177025 6.063771 43 H 5.053252 5.079351 4.700524 5.098661 5.352889 44 H 2.733066 1.091520 2.188690 2.822057 4.231915 45 H 3.303838 1.091503 2.178039 2.727102 4.173357 46 H 6.063204 4.221516 2.782764 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880294 4.242539 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741654 6.612668 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231723 0.000000 21 C 4.723030 3.030338 2.503245 3.718614 1.402687 22 C 5.979353 4.407664 3.774771 2.452764 2.424662 23 C 6.328228 5.208124 4.271598 1.429695 2.802030 24 C 5.543979 4.943489 3.764161 2.453807 2.424597 25 C 4.160211 3.763024 2.486340 3.720303 1.402033 26 C 3.865428 6.248520 5.761998 10.309388 6.772739 27 C 4.874935 7.242074 6.561826 10.547115 7.381999 28 C 6.129810 8.534529 7.914652 11.883449 8.762111 29 C 6.579098 8.991445 8.559320 12.931482 9.557760 30 C 5.873347 8.218718 7.969341 12.748234 9.103311 31 C 4.531330 6.856562 6.616187 11.505539 7.773930 32 H 6.741488 7.896161 7.011041 8.851123 7.099609 33 H 5.736691 7.635871 7.223049 11.285517 8.081086 34 H 2.449664 4.201285 3.186530 7.115449 3.795536 35 H 2.118944 4.261422 4.332148 9.806189 5.702905 36 H 3.492896 1.080466 2.214830 6.607078 2.939328 37 H 4.829316 2.743804 2.729644 4.584177 2.162437 38 H 6.867836 5.072253 4.649486 2.673232 3.408407 39 H 6.186181 5.882611 4.633901 2.675542 3.408173 40 H 3.780170 4.032283 2.685530 4.595043 2.151186 41 H 4.892382 7.140805 6.284268 9.784106 6.917902 42 H 7.643608 10.058287 9.635944 13.949753 10.628324 43 H 6.517764 8.777426 8.669678 13.640830 9.878354 44 H 3.392242 5.150911 5.019918 9.900986 6.141722 45 H 2.548470 3.918981 3.537077 8.146924 4.487883 46 H 2.767503 4.802503 4.192130 8.574561 5.087138 47 H 2.691463 4.483686 4.393810 9.427092 5.577753 48 H 3.436175 5.707907 5.404763 10.243054 6.527622 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414393 2.789166 2.412382 1.386265 0.000000 26 C 8.043764 9.087590 9.047077 7.939956 6.727463 27 C 8.712186 9.622865 9.383102 8.162979 7.075846 28 C 10.095562 11.006772 10.743112 9.501228 8.437965 29 C 10.854766 11.865693 11.728574 10.541284 9.396661 30 C 10.334829 11.445436 11.470919 10.378036 9.144895 31 C 8.979979 10.114093 10.200396 9.159545 7.895151 32 H 7.863385 8.312661 8.054126 7.300950 6.793696 33 H 9.097866 10.059961 10.117544 9.212637 8.157543 34 H 5.122273 6.015287 5.862926 4.746603 3.557272 35 H 6.804029 8.074544 8.405269 7.547473 6.171933 36 H 2.933072 4.252946 5.274964 5.285610 4.288898 37 H 1.085240 2.133552 3.390273 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873850 39 H 3.873410 3.408495 2.157056 1.084793 2.148719 40 H 3.395981 3.873344 3.396010 2.143899 1.084200 41 H 8.265598 9.061655 8.690713 7.419032 6.433181 42 H 11.932257 12.932279 12.766457 11.558639 10.435693 43 H 11.063384 12.226222 12.334879 11.287892 10.022081 44 H 7.104947 8.264808 8.581008 7.804066 6.566879 45 H 5.426191 6.531065 6.836312 6.118574 4.925728 46 H 6.444854 7.430760 7.308493 6.149083 4.919409 47 H 6.777225 7.931291 8.083875 7.116042 5.805146 48 H 7.833636 8.935948 8.936139 7.822043 6.540101 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661074 5.657070 6.495031 7.264896 7.268784 33 H 3.143999 3.636077 4.050614 4.069362 3.624397 34 H 3.196935 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041121 4.999204 5.054949 4.101714 36 H 7.302314 8.318032 9.605197 10.031172 9.213579 37 H 8.343157 9.152594 10.522738 11.168031 10.523720 38 H 10.065157 10.645825 12.031894 12.861369 12.395060 39 H 8.165807 8.204568 9.489077 10.621719 10.600015 40 H 5.909387 6.141710 7.481146 8.488795 8.328882 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733482 3.980168 4.918423 4.974917 4.042833 45 H 3.462139 4.492178 5.717540 6.138478 5.431933 46 H 3.323526 3.655198 4.737280 5.442458 5.225140 47 H 4.009435 4.729165 5.642457 5.963496 5.409581 48 H 2.667162 3.192812 3.930581 4.238958 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517460 0.000000 33 H 3.127963 4.160726 0.000000 34 H 4.436905 4.969701 4.928090 0.000000 35 H 2.830114 7.123369 4.804305 3.491883 0.000000 36 H 7.853708 8.695434 8.562241 5.242922 5.204744 37 H 9.145856 8.313728 9.276415 5.649104 6.816218 38 H 11.047851 9.062317 10.901418 7.037948 8.943682 39 H 9.458272 7.363390 9.485013 5.033668 8.086484 40 H 7.138297 6.440726 7.567450 2.774361 5.629767 41 H 3.369231 5.303926 4.179188 3.168275 4.521696 42 H 3.390745 8.052860 4.836585 6.932970 6.062351 43 H 2.135915 8.060511 4.146353 6.558652 4.573269 44 H 2.800130 5.152984 2.699876 3.637899 2.572078 45 H 4.103612 4.586087 3.797628 2.551756 3.016626 46 H 4.248949 7.402225 6.237023 2.666760 3.062500 47 H 4.430940 8.585878 6.843241 3.901291 2.516598 48 H 3.068135 7.892708 5.739311 3.759900 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315539 0.000000 38 H 4.714727 2.458857 0.000000 39 H 6.299531 4.958347 4.303132 0.000000 40 H 4.759613 4.299011 4.958039 2.474653 0.000000 41 H 8.217826 8.816905 10.106256 7.358949 5.454590 42 H 11.094030 12.251276 13.933222 11.597853 9.507599 43 H 9.722782 11.168899 13.144543 11.562248 9.247799 44 H 6.042599 7.113469 9.072133 8.320147 6.123677 45 H 4.824949 5.522231 7.348689 6.692923 4.614172 46 H 5.813755 6.882149 8.457150 6.374450 4.037710 47 H 5.373966 6.966327 8.862318 7.533115 5.145644 48 H 6.703984 8.113982 9.926101 8.087211 5.701136 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464565 5.974731 4.522606 0.000000 45 H 4.568098 7.197554 6.081203 1.773211 0.000000 46 H 3.496095 6.397839 6.060032 4.768066 4.402618 47 H 4.898584 6.877920 5.989145 4.920124 4.819586 48 H 3.556893 5.136201 4.548395 4.419696 4.734170 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771650 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722048 0.0654676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2720150322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000037 -0.000027 0.000037 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2627 2511. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000325 -0.000000729 -0.000000723 2 9 0.000000016 -0.000000013 0.000000034 3 9 0.000000788 0.000001240 0.000000465 4 8 0.000000161 0.000000055 0.000000216 5 7 -0.000000369 -0.000000071 0.000000300 6 7 -0.000000585 0.000000631 0.000000811 7 7 -0.000000547 0.000000636 0.000001052 8 7 -0.000000105 -0.000000220 -0.000000386 9 7 -0.000000461 -0.000000295 -0.000000226 10 6 -0.000000559 0.000000185 0.000000845 11 6 -0.000000511 0.000000424 0.000001162 12 6 -0.000000243 -0.000000295 0.000000234 13 6 0.000000040 0.000000585 0.000000055 14 6 0.000000186 -0.000000013 -0.000000370 15 6 0.000000681 -0.000000064 -0.000000551 16 6 0.000000446 -0.000000525 -0.000000227 17 6 -0.000000346 -0.000000803 -0.000000434 18 6 -0.000000101 -0.000000532 -0.000000864 19 6 -0.000000070 -0.000000649 0.000000084 20 6 -0.000000212 -0.000000592 -0.000000009 21 6 -0.000000396 -0.000000692 -0.000000478 22 6 -0.000000347 -0.000000750 -0.000000426 23 6 -0.000000394 -0.000000364 -0.000000161 24 6 -0.000000077 -0.000000238 -0.000000220 25 6 0.000000040 -0.000000369 -0.000000336 26 6 0.000000223 0.000000310 0.000000178 27 6 0.000000504 0.000000673 0.000000176 28 6 0.000000557 0.000000867 0.000000507 29 6 0.000000526 0.000000917 0.000000245 30 6 0.000000453 0.000000486 0.000000020 31 6 0.000000248 0.000000289 0.000000172 32 1 -0.000000726 0.000000580 0.000001122 33 1 -0.000000433 0.000000453 0.000000589 34 1 0.000000187 0.000000164 0.000000077 35 1 0.000000085 -0.000000299 -0.000000372 36 1 -0.000000220 -0.000001155 -0.000000723 37 1 -0.000000532 -0.000000966 -0.000000542 38 1 -0.000000576 -0.000000965 -0.000000360 39 1 0.000000137 -0.000000016 -0.000000051 40 1 0.000000108 -0.000000009 -0.000000247 41 1 0.000000517 0.000000813 0.000000274 42 1 0.000000671 0.000001010 0.000000398 43 1 0.000000309 0.000000452 0.000000161 44 1 -0.000000291 -0.000000089 -0.000000009 45 1 -0.000000454 -0.000000195 0.000000178 46 1 0.000000644 0.000000147 -0.000000468 47 1 0.000000612 -0.000000190 -0.000000730 48 1 0.000000742 0.000000182 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000088 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.23D-11 DEPred=-9.12D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24874 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.49968160D-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: 0.55867 0.44133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06689 0.00000 -0.00000 0.00000 -0.00000 2.06689 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 -0.00000 0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 0.00000 2.64826 R40 2.61966 0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 -0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 -0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91972 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 -0.00000 0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 -0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 -0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13989 0.00000 0.00000 -0.00000 0.00000 2.13989 A41 2.16156 -0.00000 -0.00000 0.00000 -0.00000 2.16155 A42 1.92831 -0.00000 -0.00000 0.00000 -0.00000 1.92831 A43 2.10713 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20513 -0.00000 -0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 -0.00000 0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 -0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 -0.00000 0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 -0.00000 0.00000 2.10061 A56 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 -0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 -0.00000 0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 -0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 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0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 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 0.000032 0.000004 NO Predicted change in Energy=-4.574985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962512 7.976546 6.690072 2 9 0 -2.017270 10.804818 2.789898 3 9 0 2.371000 9.380262 -0.060167 4 8 0 1.086109 8.435261 4.457237 5 7 0 1.114053 11.201005 5.099609 6 7 0 2.097970 10.929527 5.983424 7 7 0 2.721446 12.601890 4.591095 8 7 0 -0.484290 7.381164 6.490653 9 7 0 3.759697 4.203479 11.983775 10 6 0 3.035344 11.794255 5.636897 11 6 0 1.504559 12.195386 4.278944 12 6 0 -0.112834 10.439028 5.104452 13 6 0 -0.055271 9.197288 4.171210 14 6 0 -1.348776 8.336836 4.372335 15 6 0 -1.355700 7.109378 3.451678 16 6 0 -1.468511 7.891453 5.803970 17 6 0 -2.181140 7.280757 8.049663 18 6 0 -0.860612 7.035200 7.770817 19 6 0 2.978835 4.687734 11.271189 20 6 0 0.126606 6.441839 8.683646 21 6 0 -0.106655 6.377002 10.065280 22 6 0 0.822395 5.801207 10.916234 23 6 0 2.016673 5.281588 10.396197 24 6 0 2.265188 5.349648 9.018691 25 6 0 1.326823 5.924812 8.175846 26 6 0 0.059174 9.650888 2.719801 27 6 0 1.176780 9.302213 1.959860 28 6 0 1.284503 9.731894 0.645650 29 6 0 0.311466 10.509841 0.036800 30 6 0 -0.808048 10.865465 0.782494 31 6 0 -0.913192 10.435058 2.095247 32 1 0 3.978326 11.847440 6.164104 33 1 0 0.877825 12.587132 3.489897 34 1 0 0.930478 8.013143 5.323457 35 1 0 -2.212017 8.965317 4.135455 36 1 0 -2.731233 7.072845 8.956071 37 1 0 -1.014842 6.796802 10.485652 38 1 0 0.635241 5.758196 11.983821 39 1 0 3.189885 4.949356 8.616847 40 1 0 1.514975 5.971798 7.109131 41 1 0 1.957072 8.698078 2.405418 42 1 0 0.430822 10.827308 -0.992943 43 1 0 -1.601440 11.471664 0.359190 44 1 0 -0.937890 11.093215 4.816810 45 1 0 -0.267766 10.114793 6.135105 46 1 0 -0.468152 6.498720 3.631726 47 1 0 -2.243997 6.499178 3.635059 48 1 0 -1.360453 7.415305 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646214 4.245678 4.790711 0.000000 5 N 5.435539 3.911127 5.614117 2.839501 0.000000 6 N 5.901519 5.210505 6.244979 3.094264 1.350156 7 N 7.622787 5.378588 5.668857 4.478062 2.191980 8 N 2.556527 5.269442 7.420399 2.777059 4.368168 9 N 9.351333 12.707415 13.182720 9.039072 10.166443 10 C 7.187375 5.883307 6.222962 4.058812 2.081342 11 C 6.600521 4.068688 5.244381 3.787536 1.347137 12 C 4.086401 3.019576 5.827839 2.423105 1.444259 13 C 4.035707 2.888186 4.881067 1.401872 2.498825 14 C 2.847079 3.006980 5.879843 2.438352 3.846807 15 C 3.717663 3.812073 5.601631 2.954919 5.055370 16 C 1.739097 4.227701 7.165647 2.938622 4.256629 17 C 1.715562 6.333323 9.534109 4.991324 5.910115 18 C 2.544038 6.352750 8.790162 4.090196 5.328094 19 C 8.191614 11.589309 12.279614 8.003519 9.164525 20 C 3.984008 7.639899 9.493466 4.770420 6.039043 21 C 4.701754 8.728527 10.848181 6.091737 7.029867 22 C 6.076024 9.956764 11.648571 6.980432 7.942041 23 C 6.766864 10.229103 11.236558 6.788435 7.994253 24 C 6.296977 9.321813 9.933917 5.631882 7.136014 25 C 4.981520 8.000366 8.992350 4.493145 6.111197 26 C 5.262799 2.376571 3.625742 2.356062 3.029706 27 C 6.423865 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030982 4.693090 29 C 7.835978 3.617952 2.350964 4.944110 5.172416 30 C 6.920046 2.344263 3.608636 4.795567 4.737567 31 C 5.599679 1.355821 4.067471 3.684480 3.704401 32 H 7.964653 6.958413 6.885639 4.787617 3.123314 33 H 6.800501 3.471055 5.011641 4.268157 2.137364 34 H 4.126057 4.785560 5.738251 0.976084 3.200980 35 H 2.840242 2.287403 6.227317 3.355911 4.121970 36 H 2.450493 7.242862 10.613647 6.055393 6.833757 37 H 4.426246 8.734626 11.373324 6.590928 7.275896 38 H 6.774119 10.818153 12.696058 8.001214 8.788960 39 H 7.122383 9.764949 9.777223 5.820633 7.467474 40 H 4.923669 7.381776 7.984313 3.644876 5.616362 41 H 6.563625 4.514596 2.591490 2.244462 3.772796 42 H 8.869626 4.505946 2.593898 5.987967 6.142120 43 H 7.358562 2.554592 4.508891 5.765124 5.469801 44 H 4.161950 2.314435 6.137416 3.360147 2.074141 45 H 3.484500 3.837618 6.773775 2.732956 2.039984 46 H 4.214176 4.653054 5.476691 2.616751 5.173928 47 H 3.468715 4.393658 6.576743 3.938781 5.960585 48 H 4.611234 3.474213 4.883679 3.353694 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414129 0.000000 9 N 9.165439 11.236680 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921060 0.000000 11 C 2.204493 1.320416 5.658968 11.327871 2.085245 12 C 2.429163 3.602034 3.377879 10.060003 3.468597 13 C 3.304726 4.413363 2.976942 10.026380 4.294692 14 C 4.604098 5.899598 2.479499 10.055604 5.724804 15 C 5.738563 6.934629 3.173104 10.363794 6.782663 16 C 4.688484 6.419892 1.304078 8.895241 5.961919 17 C 5.991130 8.019444 2.306489 7.761471 7.307859 18 C 5.207088 7.343692 1.378452 6.864031 6.510046 19 C 8.227780 10.359718 6.488554 1.162767 9.069238 20 C 5.596143 7.837626 2.462670 5.394484 6.811152 21 C 6.499801 8.758658 3.732145 4.832547 7.670031 22 C 7.229065 9.479613 4.877444 3.510003 8.287652 23 C 7.167872 9.369244 5.090806 2.592461 8.130403 24 C 6.354200 8.509218 4.251784 3.512689 7.318649 25 C 5.518021 7.705763 2.870709 4.835513 6.619341 26 C 4.054977 4.392931 4.434673 11.366149 4.686263 27 C 4.436870 4.494137 5.194003 11.538953 4.815095 28 C 5.530631 5.086081 6.543594 12.854689 5.677264 29 C 6.223349 5.561140 7.216237 13.942407 6.358484 30 C 5.958080 5.475212 6.695391 13.809962 6.260954 31 C 4.942622 4.912740 5.369341 12.587751 5.475549 32 H 2.100226 2.150186 6.322120 9.609709 1.081661 33 H 3.233278 2.147509 6.161331 12.277491 3.145338 34 H 3.209967 4.980012 1.939926 8.177889 4.338837 35 H 5.084201 6.145838 3.322881 10.951374 6.147521 36 H 6.857975 8.908146 3.349940 7.715727 8.158556 37 H 6.858504 9.077703 4.072221 5.636126 8.055369 38 H 8.055247 10.287896 5.836289 3.489895 9.081737 39 H 6.624926 8.659526 4.892234 3.495315 7.467036 40 H 5.117243 7.194039 2.523071 5.650476 6.195159 41 H 4.219164 4.538854 4.937981 10.732931 4.603415 42 H 7.173529 6.291072 8.289605 14.944957 7.188414 43 H 6.753632 6.154167 7.454868 14.720709 7.032640 44 H 3.256413 3.964566 4.097173 10.995507 4.117109 45 H 2.506692 4.183899 2.765144 9.239644 3.738896 46 H 5.634493 6.952885 2.992061 9.638443 6.658670 47 H 6.632909 7.925448 3.468268 10.536396 7.740584 48 H 6.093629 6.953546 4.180970 11.328263 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969398 2.523560 1.504088 2.481460 17 C 7.208070 4.788197 4.820250 3.915466 4.674632 18 C 6.664438 4.388021 4.275555 3.671817 4.348055 19 C 10.364836 8.981339 8.941565 8.924032 9.262684 20 C 7.375870 5.370799 5.290336 4.935095 5.478716 21 C 8.362493 6.411702 6.534273 6.147637 6.770245 22 C 9.241455 7.494055 7.602567 7.346156 7.885113 23 C 9.245737 7.690030 7.640427 7.546370 7.933477 24 C 8.361094 6.846755 6.609610 6.600959 6.870161 25 C 7.384954 5.646612 5.353167 5.238644 5.560296 26 C 3.315801 2.517402 1.524938 2.537701 2.999464 27 C 3.722371 3.583841 2.533580 3.623592 3.667083 28 C 4.395230 4.725834 3.809248 4.771638 4.660693 29 C 4.718084 5.085877 4.353233 5.125936 5.099410 30 C 4.397954 4.398237 3.851348 4.424174 4.640329 31 C 3.703081 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221574 6.626673 7.632714 33 H 1.081136 2.864008 3.581326 4.878675 5.915732 34 H 4.348762 2.649789 1.923947 2.490865 3.089815 35 H 4.926142 2.741779 2.169480 1.093748 2.155305 36 H 8.127600 5.746492 5.879535 4.951716 5.673779 37 H 8.603216 6.560240 6.823144 6.313150 7.049162 38 H 10.077612 8.354372 8.563940 8.277707 8.864931 39 H 8.611776 7.306256 6.952673 7.077454 7.211589 40 H 6.836894 5.159908 4.636900 4.613516 4.786630 41 H 3.993248 3.821021 2.723372 3.863663 3.820090 42 H 5.551337 6.133885 5.437069 6.177024 6.063771 43 H 5.053263 5.079350 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188689 2.822059 4.231916 45 H 3.303837 1.091503 2.178039 2.727100 4.173356 46 H 6.063207 4.221516 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030342 2.503245 3.718615 1.402686 22 C 5.979350 4.407666 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943484 3.764160 2.453807 2.424597 25 C 4.160213 3.763019 2.486339 3.720303 1.402033 26 C 3.865427 6.248516 5.761995 10.309391 6.772738 27 C 4.874935 7.242072 6.561824 10.547117 7.381998 28 C 6.129810 8.534527 7.914650 11.883450 8.762109 29 C 6.579097 8.991442 8.559318 12.931484 9.557759 30 C 5.873345 8.218714 7.969339 12.748238 9.103310 31 C 4.531327 6.856557 6.616184 11.505543 7.773929 32 H 6.741481 7.896135 7.011027 8.851140 7.099603 33 H 5.736691 7.635859 7.223046 11.285532 8.081088 34 H 2.449663 4.201280 3.186526 7.115450 3.795534 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939325 37 H 4.829309 2.743813 2.729643 4.584178 2.162436 38 H 6.867832 5.072258 4.649486 2.673232 3.408407 39 H 6.186184 5.882605 4.633901 2.675541 3.408173 40 H 3.780173 4.032274 2.685529 4.595044 2.151186 41 H 4.892383 7.140805 6.284267 9.784107 6.917901 42 H 7.643607 10.058284 9.635942 13.949755 10.628323 43 H 6.517761 8.777421 8.669675 13.640834 9.878352 44 H 3.392244 5.150907 5.019922 9.901007 6.141732 45 H 2.548465 3.918965 3.537076 8.146947 4.487892 46 H 2.767502 4.802507 4.192125 8.574543 5.087128 47 H 2.691465 4.483697 4.393810 9.427077 5.577748 48 H 3.436175 5.707913 5.404760 10.243040 6.527615 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043748 9.087577 9.047079 7.939973 6.727481 27 C 8.712170 9.622851 9.383103 8.162996 7.075863 28 C 10.095546 11.006759 10.743112 9.501244 8.437981 29 C 10.854750 11.865680 11.728575 10.541299 9.396676 30 C 10.334814 11.445425 11.470921 10.378052 9.144911 31 C 8.979964 10.114082 10.200399 9.159562 7.895168 32 H 7.863329 8.312616 8.054136 7.301014 6.793754 33 H 9.097834 10.059937 10.117556 9.212682 8.157587 34 H 5.122255 6.015272 5.862927 4.746621 3.557295 35 H 6.804024 8.074541 8.405270 7.547478 6.171938 36 H 2.933079 4.252949 5.274958 5.285599 4.288887 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873344 3.396011 2.143900 1.084200 41 H 8.265582 9.061641 8.690714 7.419050 6.433200 42 H 11.932242 12.932267 12.766458 11.558654 10.435707 43 H 11.063370 12.226211 12.334881 11.287907 10.022096 44 H 7.104932 8.264801 8.581026 7.804107 6.566920 45 H 5.426169 6.531054 6.836332 6.118621 4.925777 46 H 6.444852 7.430753 7.308477 6.149058 4.919384 47 H 6.777234 7.931294 8.083862 7.116015 5.805118 48 H 7.833634 8.935943 8.936127 7.822025 6.540084 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661079 5.657077 6.495041 7.264908 7.268795 33 H 3.144005 3.636081 4.050619 4.069371 3.624408 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762679 4.041121 4.999204 5.054948 4.101712 36 H 7.302310 8.318030 9.605195 10.031169 9.213575 37 H 8.343126 9.152564 10.522708 11.168002 10.523691 38 H 10.065136 10.645803 12.031872 12.861348 12.395040 39 H 8.165838 8.204598 9.489106 10.621747 10.600043 40 H 5.909423 6.141745 7.481178 8.488824 8.328911 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980162 4.918415 4.974909 4.042826 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323528 3.655203 4.737284 5.442461 5.225142 47 H 4.009435 4.729166 5.642458 5.963495 5.409578 48 H 2.667161 3.192811 3.930580 4.238957 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517467 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969698 4.928092 0.000000 35 H 2.830112 7.123370 4.804312 3.491884 0.000000 36 H 7.853703 8.695402 8.562226 5.242917 5.204745 37 H 9.145826 8.313630 9.276352 5.649072 6.816208 38 H 11.047832 9.062241 10.901375 7.037926 8.943677 39 H 9.458300 7.363501 9.485087 5.033700 8.086493 40 H 7.138328 6.440834 7.567527 2.774412 5.629776 41 H 3.369232 5.303929 4.179187 3.168277 4.521698 42 H 3.390745 8.052874 4.836594 6.932971 6.062349 43 H 2.135914 8.060523 4.146366 6.558652 4.573266 44 H 2.800123 5.152984 2.699872 3.637902 2.572080 45 H 4.103608 4.586089 3.797627 2.551763 3.016622 46 H 4.248950 7.402223 6.237029 2.666758 3.062500 47 H 4.430938 8.585877 6.843247 3.901290 2.516597 48 H 3.068135 7.892708 5.739317 3.759897 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315560 0.000000 38 H 4.714735 2.458859 0.000000 39 H 6.299518 4.958348 4.303132 0.000000 40 H 4.759598 4.299011 4.958040 2.474655 0.000000 41 H 8.217825 8.816876 10.106233 7.358981 5.454628 42 H 11.094028 12.251248 13.933201 11.597880 9.507627 43 H 9.722777 11.168871 13.144524 11.562275 9.247825 44 H 6.042593 7.113428 9.072112 8.320206 6.123740 45 H 4.824931 5.522177 7.348662 6.692991 4.614249 46 H 5.813760 6.882153 8.457148 6.374418 4.037672 47 H 5.373980 6.966349 8.862330 7.533076 5.145598 48 H 6.703992 8.113985 9.926099 8.087188 5.701111 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522599 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496101 6.397842 6.060033 4.768067 4.402618 47 H 4.898588 6.877919 5.989141 4.920125 4.819584 48 H 3.556893 5.136200 4.548394 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718563841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2975 2768. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000000819 -0.000000691 2 9 -0.000000016 0.000000020 -0.000000039 3 9 0.000000761 0.000001237 0.000000487 4 8 0.000000103 0.000000256 0.000000149 5 7 -0.000000364 0.000000110 0.000000693 6 7 -0.000000437 0.000000219 0.000000639 7 7 -0.000000611 0.000000612 0.000001094 8 7 0.000000090 -0.000000293 -0.000000430 9 7 -0.000000301 -0.000000424 -0.000000061 10 6 -0.000000770 0.000000398 0.000000946 11 6 -0.000000342 0.000000441 0.000000677 12 6 -0.000000356 -0.000000025 0.000000300 13 6 0.000000148 0.000000143 0.000000016 14 6 0.000000224 -0.000000085 -0.000000233 15 6 0.000000604 0.000000002 -0.000000522 16 6 -0.000000103 -0.000000305 -0.000000526 17 6 -0.000000292 -0.000000845 -0.000000577 18 6 -0.000000247 -0.000000597 -0.000000274 19 6 -0.000000446 -0.000000335 -0.000000284 20 6 -0.000000141 -0.000000564 -0.000000296 21 6 -0.000000393 -0.000000774 -0.000000365 22 6 -0.000000349 -0.000000806 -0.000000378 23 6 -0.000000204 -0.000000497 -0.000000179 24 6 -0.000000044 -0.000000222 -0.000000075 25 6 0.000000062 -0.000000308 -0.000000226 26 6 0.000000303 0.000000372 0.000000140 27 6 0.000000440 0.000000697 0.000000244 28 6 0.000000635 0.000000877 0.000000391 29 6 0.000000559 0.000000866 0.000000286 30 6 0.000000375 0.000000532 0.000000116 31 6 0.000000296 0.000000260 0.000000112 32 1 -0.000000737 0.000000548 0.000001124 33 1 -0.000000422 0.000000407 0.000000657 34 1 0.000000157 0.000000160 -0.000000026 35 1 0.000000165 -0.000000293 -0.000000354 36 1 -0.000000277 -0.000001107 -0.000000758 37 1 -0.000000557 -0.000001009 -0.000000516 38 1 -0.000000618 -0.000000962 -0.000000402 39 1 0.000000082 0.000000041 -0.000000068 40 1 0.000000162 -0.000000017 -0.000000244 41 1 0.000000486 0.000000778 0.000000290 42 1 0.000000678 0.000001021 0.000000373 43 1 0.000000325 0.000000457 0.000000131 44 1 -0.000000333 -0.000000119 0.000000149 45 1 -0.000000395 -0.000000177 0.000000164 46 1 0.000000671 0.000000138 -0.000000453 47 1 0.000000670 -0.000000175 -0.000000750 48 1 0.000000723 0.000000166 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001237 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 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= -6.37D-12 DEPred=-4.57D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.38644441D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 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2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.365979D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962512 7.976547 6.690072 2 9 0 -2.017272 10.804816 2.789895 3 9 0 2.371002 9.380262 -0.060165 4 8 0 1.086108 8.435263 4.457238 5 7 0 1.114051 11.201006 5.099609 6 7 0 2.097965 10.929529 5.983428 7 7 0 2.721446 12.601890 4.591099 8 7 0 -0.484291 7.381165 6.490653 9 7 0 3.759698 4.203477 11.983771 10 6 0 3.035341 11.794256 5.636903 11 6 0 1.504561 12.195384 4.278943 12 6 0 -0.112836 10.439030 5.104451 13 6 0 -0.055272 9.197289 4.171210 14 6 0 -1.348777 8.336836 4.372335 15 6 0 -1.355700 7.109378 3.451679 16 6 0 -1.468511 7.891454 5.803970 17 6 0 -2.181140 7.280758 8.049664 18 6 0 -0.860612 7.035201 7.770818 19 6 0 2.978836 4.687732 11.271186 20 6 0 0.126607 6.441839 8.683645 21 6 0 -0.106652 6.377005 10.065280 22 6 0 0.822398 5.801209 10.916233 23 6 0 2.016674 5.281586 10.396194 24 6 0 2.265187 5.349644 9.018688 25 6 0 1.326821 5.924808 8.175844 26 6 0 0.059174 9.650888 2.719801 27 6 0 1.176780 9.302213 1.959861 28 6 0 1.284504 9.731893 0.645651 29 6 0 0.311467 10.509839 0.036799 30 6 0 -0.808048 10.865463 0.782492 31 6 0 -0.913193 10.435057 2.095245 32 1 0 3.978321 11.847443 6.164113 33 1 0 0.877830 12.587128 3.489892 34 1 0 0.930477 8.013145 5.323458 35 1 0 -2.212018 8.965317 4.135455 36 1 0 -2.731233 7.072846 8.956072 37 1 0 -1.014837 6.796809 10.485653 38 1 0 0.635246 5.758201 11.983821 39 1 0 3.189882 4.949349 8.616843 40 1 0 1.514971 5.971793 7.109129 41 1 0 1.957073 8.698080 2.405420 42 1 0 0.430823 10.827306 -0.992943 43 1 0 -1.601440 11.471661 0.359187 44 1 0 -0.937891 11.093218 4.816806 45 1 0 -0.267771 10.114796 6.135105 46 1 0 -0.468152 6.498721 3.631728 47 1 0 -2.243997 6.499178 3.635060 48 1 0 -1.360452 7.415305 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646213 4.245678 4.790711 0.000000 5 N 5.435539 3.911129 5.614117 2.839499 0.000000 6 N 5.901516 5.210507 6.244982 3.094265 1.350156 7 N 7.622786 5.378592 5.668858 4.478061 2.191980 8 N 2.556527 5.269443 7.420399 2.777058 4.368167 9 N 9.351333 12.707416 13.182716 9.039071 10.166442 10 C 7.187372 5.883310 6.222965 4.058812 2.081342 11 C 6.600521 4.068691 5.244378 3.787533 1.347138 12 C 4.086401 3.019576 5.827839 2.423105 1.444259 13 C 4.035707 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879843 2.438352 3.846806 15 C 3.717664 3.812072 5.601631 2.954919 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256628 17 C 1.715562 6.333324 9.534109 4.991323 5.910114 18 C 2.544038 6.352751 8.790162 4.090196 5.328093 19 C 8.191613 11.589310 12.279610 8.003517 9.164525 20 C 3.984008 7.639900 9.493464 4.770419 6.039042 21 C 4.701755 8.728528 10.848178 6.091735 7.029864 22 C 6.076025 9.956765 11.648567 6.980429 7.942039 23 C 6.766864 10.229104 11.236554 6.788433 7.994252 24 C 6.296976 9.321814 9.933915 5.631882 7.136016 25 C 4.981519 8.000367 8.992349 4.493145 6.111199 26 C 5.262800 2.376571 3.625742 2.356062 3.029706 27 C 6.423865 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030981 4.693090 29 C 7.835978 3.617952 2.350964 4.944110 5.172417 30 C 6.920048 2.344263 3.608636 4.795567 4.737568 31 C 5.599680 1.355821 4.067471 3.684480 3.704403 32 H 7.964649 6.958416 6.885644 4.787618 3.123314 33 H 6.800503 3.471058 5.011633 4.268152 2.137364 34 H 4.126057 4.785560 5.738251 0.976084 3.200978 35 H 2.840242 2.287404 6.227318 3.355911 4.121970 36 H 2.450494 7.242864 10.613647 6.055392 6.833756 37 H 4.426246 8.734626 11.373321 6.590925 7.275891 38 H 6.774120 10.818153 12.696054 8.001211 8.788956 39 H 7.122382 9.764951 9.777220 5.820633 7.467478 40 H 4.923668 7.381777 7.984312 3.644877 5.616367 41 H 6.563625 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505946 2.593898 5.987967 6.142121 43 H 7.358563 2.554592 4.508891 5.765124 5.469803 44 H 4.161953 2.314435 6.137413 3.360147 2.074141 45 H 3.484499 3.837617 6.773776 2.732958 2.039984 46 H 4.214176 4.653054 5.476692 2.616751 5.173928 47 H 3.468715 4.393657 6.576743 3.938781 5.960585 48 H 4.611235 3.474212 4.883679 3.353693 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414127 0.000000 9 N 9.165438 11.236677 7.634363 0.000000 10 C 1.321554 1.358127 5.708947 9.921057 0.000000 11 C 2.204493 1.320416 5.658967 11.327869 2.085245 12 C 2.429163 3.602034 3.377881 10.060005 3.468596 13 C 3.304727 4.413363 2.976942 10.026379 4.294692 14 C 4.604097 5.899598 2.479499 10.055603 5.724803 15 C 5.738564 6.934629 3.173104 10.363791 6.782663 16 C 4.688482 6.419891 1.304078 8.895240 5.961918 17 C 5.991127 8.019443 2.306489 7.761470 7.307855 18 C 5.207085 7.343690 1.378452 6.864030 6.510042 19 C 8.227779 10.359715 6.488553 1.162767 9.069235 20 C 5.596140 7.837624 2.462670 5.394484 6.811148 21 C 6.499795 8.758652 3.732145 4.832546 7.670023 22 C 7.229060 9.479608 4.877443 3.510003 8.287645 23 C 7.167871 9.369241 5.090806 2.592461 8.130400 24 C 6.354202 8.509218 4.251784 3.512689 7.318650 25 C 5.518023 7.705764 2.870709 4.835513 6.619342 26 C 4.054979 4.392933 4.434673 11.366148 4.686265 27 C 4.436872 4.494137 5.194003 11.538950 4.815098 28 C 5.530635 5.086083 6.543593 12.854686 5.677267 29 C 6.223352 5.561143 7.216236 13.942405 6.358488 30 C 5.958083 5.475216 6.695391 13.809961 6.260958 31 C 4.942625 4.912743 5.369341 12.587750 5.475553 32 H 2.100226 2.150186 6.322118 9.609705 1.081661 33 H 3.233278 2.147509 6.161330 12.277490 3.145338 34 H 3.209966 4.980009 1.939926 8.177887 4.338836 35 H 5.084200 6.145840 3.322881 10.951374 6.147522 36 H 6.857972 8.908144 3.349940 7.715726 8.158552 37 H 6.858494 9.077695 4.072220 5.636126 8.055359 38 H 8.055240 10.287888 5.836289 3.489895 9.081728 39 H 6.624931 8.659528 4.892234 3.495314 7.467040 40 H 5.117249 7.194042 2.523071 5.650476 6.195164 41 H 4.219166 4.538853 4.937981 10.732927 4.603417 42 H 7.173533 6.291075 8.289605 14.944954 7.188419 43 H 6.753635 6.154172 7.454868 14.720709 7.032644 44 H 3.256412 3.964566 4.097176 10.995511 4.117109 45 H 2.506692 4.183899 2.765147 9.239649 3.738895 46 H 5.634494 6.952884 2.992060 9.638439 6.658670 47 H 6.632909 7.925448 3.468267 10.536393 7.740583 48 H 6.093629 6.953547 4.180969 11.328259 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969398 2.523560 1.504088 2.481460 17 C 7.208070 4.788198 4.820250 3.915466 4.674632 18 C 6.664437 4.388022 4.275555 3.671817 4.348054 19 C 10.364834 8.981341 8.941564 8.924031 9.262681 20 C 7.375869 5.370801 5.290336 4.935095 5.478715 21 C 8.362490 6.411701 6.534272 6.147637 6.770245 22 C 9.241452 7.494055 7.602565 7.346156 7.885112 23 C 9.245736 7.690032 7.640427 7.546370 7.933475 24 C 8.361095 6.846758 6.609610 6.600958 6.870158 25 C 7.384955 5.646616 5.353168 5.238643 5.560293 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722368 3.583840 2.533580 3.623593 3.667084 28 C 4.395228 4.725833 3.809248 4.771638 4.660693 29 C 4.718084 5.085877 4.353233 5.125936 5.099410 30 C 4.397956 4.398237 3.851348 4.424174 4.640329 31 C 3.703083 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221575 6.626673 7.632715 33 H 1.081136 2.864008 3.581324 4.878674 5.915730 34 H 4.348759 2.649789 1.923947 2.490865 3.089815 35 H 4.926143 2.741779 2.169480 1.093748 2.155305 36 H 8.127600 5.746493 5.879535 4.951717 5.673779 37 H 8.603211 6.560238 6.823142 6.313150 7.049162 38 H 10.077608 8.354372 8.563938 8.277707 8.864931 39 H 8.611778 7.306261 6.952674 7.077453 7.211585 40 H 6.836897 5.159913 4.636902 4.613515 4.786626 41 H 3.993244 3.821021 2.723372 3.863663 3.820091 42 H 5.551336 6.133885 5.437069 6.177025 6.063771 43 H 5.053266 5.079350 4.700523 5.098659 5.352888 44 H 2.733064 1.091520 2.188689 2.822060 4.231916 45 H 3.303838 1.091504 2.178040 2.727100 4.173356 46 H 6.063205 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723027 3.030343 2.503245 3.718614 1.402686 22 C 5.979350 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429695 2.802029 24 C 5.543980 4.943484 3.764160 2.453807 2.424597 25 C 4.160213 3.763019 2.486339 3.720302 1.402033 26 C 3.865427 6.248516 5.761995 10.309390 6.772738 27 C 4.874935 7.242072 6.561824 10.547114 7.381997 28 C 6.129810 8.534527 7.914650 11.883447 8.762108 29 C 6.579098 8.991443 8.559318 12.931482 9.557758 30 C 5.873345 8.218715 7.969339 12.748237 9.103310 31 C 4.531328 6.856558 6.616185 11.505543 7.773930 32 H 6.741478 7.896130 7.011023 8.851136 7.099598 33 H 5.736691 7.635861 7.223046 11.285531 8.081088 34 H 2.449663 4.201279 3.186525 7.115449 3.795533 35 H 2.118944 4.261422 4.332148 9.806189 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939325 37 H 4.829309 2.743814 2.729643 4.584178 2.162436 38 H 6.867833 5.072258 4.649486 2.673231 3.408407 39 H 6.186183 5.882604 4.633901 2.675541 3.408173 40 H 3.780173 4.032273 2.685528 4.595044 2.151186 41 H 4.892383 7.140805 6.284267 9.784104 6.917900 42 H 7.643607 10.058285 9.635942 13.949753 10.628323 43 H 6.517761 8.777423 8.669675 13.640833 9.878353 44 H 3.392247 5.150911 5.019926 9.901011 6.141736 45 H 2.548466 3.918965 3.537079 8.146951 4.487896 46 H 2.767501 4.802507 4.192124 8.574540 5.087126 47 H 2.691465 4.483698 4.393810 9.427075 5.577747 48 H 3.436175 5.707913 5.404759 10.243037 6.527614 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043747 9.087576 9.047078 7.939973 6.727481 27 C 8.712168 9.622849 9.383101 8.162994 7.075862 28 C 10.095544 11.006756 10.743110 9.501242 8.437980 29 C 10.854749 11.865679 11.728573 10.541298 9.396675 30 C 10.334813 11.445424 11.470920 10.378052 9.144911 31 C 8.979963 10.114081 10.200398 9.159562 7.895168 32 H 7.863320 8.312607 8.054132 7.301015 6.793755 33 H 9.097832 10.059935 10.117555 9.212683 8.157588 34 H 5.122252 6.015270 5.862925 4.746621 3.557295 35 H 6.804024 8.074541 8.405270 7.547478 6.171938 36 H 2.933080 4.252950 5.274958 5.285599 4.288886 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873344 3.396011 2.143900 1.084200 41 H 8.265580 9.061638 8.690711 7.419048 6.433199 42 H 11.932241 12.932265 12.766456 11.558652 10.435707 43 H 11.063370 12.226211 12.334881 11.287907 10.022096 44 H 7.104935 8.264803 8.581030 7.804112 6.566926 45 H 5.426170 6.531056 6.836336 6.118628 4.925783 46 H 6.444851 7.430751 7.308474 6.149054 4.919380 47 H 6.777234 7.931294 8.083860 7.116011 5.805115 48 H 7.833634 8.935941 8.936124 7.822022 6.540081 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657081 6.495046 7.264914 7.268800 33 H 3.144001 3.636074 4.050612 4.069367 3.624408 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302311 8.318030 9.605195 10.031170 9.213576 37 H 8.343124 9.152561 10.522706 11.168000 10.523690 38 H 10.065135 10.645800 12.031869 12.861346 12.395039 39 H 8.165838 8.204598 9.489104 10.621746 10.600043 40 H 5.909423 6.141745 7.481178 8.488824 8.328911 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323528 3.655203 4.737284 5.442461 5.225142 47 H 4.009435 4.729166 5.642458 5.963496 5.409578 48 H 2.667161 3.192811 3.930581 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969697 4.928088 0.000000 35 H 2.830113 7.123370 4.804314 3.491885 0.000000 36 H 7.853704 8.695397 8.562229 5.242916 5.204745 37 H 9.145825 8.313617 9.276349 5.649069 6.816208 38 H 11.047831 9.062230 10.901372 7.037924 8.943677 39 H 9.458300 7.363506 9.485087 5.033701 8.086492 40 H 7.138328 6.440839 7.567528 2.774414 5.629775 41 H 3.369232 5.303933 4.179179 3.168277 4.521699 42 H 3.390745 8.052880 4.836590 6.932971 6.062350 43 H 2.135914 8.060528 4.146367 6.558652 4.573267 44 H 2.800121 5.152983 2.699872 3.637903 2.572082 45 H 4.103608 4.586088 3.797627 2.551765 3.016620 46 H 4.248950 7.402224 6.237025 2.666758 3.062500 47 H 4.430938 8.585877 6.843245 3.901291 2.516596 48 H 3.068134 7.892710 5.739315 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315563 0.000000 38 H 4.714736 2.458859 0.000000 39 H 6.299517 4.958348 4.303132 0.000000 40 H 4.759597 4.299011 4.958040 2.474656 0.000000 41 H 8.217824 8.816873 10.106230 7.358980 5.454629 42 H 11.094029 12.251246 13.933199 11.597879 9.507627 43 H 9.722779 11.168870 13.144524 11.562275 9.247826 44 H 6.042598 7.113429 9.072115 8.320211 6.123746 45 H 4.824931 5.522175 7.348663 6.692999 4.614257 46 H 5.813759 6.882152 8.457146 6.374413 4.037666 47 H 5.373980 6.966351 8.862330 7.533072 5.145593 48 H 6.703992 8.113985 9.926099 8.087184 5.701107 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081199 1.773212 0.000000 46 H 3.496102 6.397843 6.060033 4.768068 4.402619 47 H 4.898588 6.877919 5.989141 4.920126 4.819584 48 H 3.556894 5.136200 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718890241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2871 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2814 2694. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000205 -0.000000751 -0.000000648 2 9 0.000000044 -0.000000004 -0.000000039 3 9 0.000000799 0.000001218 0.000000471 4 8 0.000000196 0.000000282 0.000000117 5 7 -0.000000379 0.000000100 0.000000505 6 7 -0.000000571 0.000000316 0.000000655 7 7 -0.000000499 0.000000524 0.000001003 8 7 0.000000024 -0.000000342 -0.000000228 9 7 -0.000000359 -0.000000391 -0.000000114 10 6 -0.000000587 0.000000465 0.000000997 11 6 -0.000000568 0.000000447 0.000000861 12 6 -0.000000288 -0.000000020 0.000000181 13 6 0.000000097 0.000000136 0.000000062 14 6 0.000000233 -0.000000130 -0.000000324 15 6 0.000000598 -0.000000005 -0.000000507 16 6 0.000000116 -0.000000430 -0.000000322 17 6 -0.000000148 -0.000000857 -0.000000656 18 6 -0.000000090 -0.000000561 -0.000000523 19 6 -0.000000064 -0.000000572 0.000000064 20 6 -0.000000190 -0.000000524 -0.000000356 21 6 -0.000000425 -0.000000761 -0.000000502 22 6 -0.000000572 -0.000000684 -0.000000285 23 6 -0.000000339 -0.000000423 -0.000000256 24 6 -0.000000040 -0.000000195 -0.000000374 25 6 -0.000000052 -0.000000225 -0.000000265 26 6 0.000000246 0.000000387 0.000000136 27 6 0.000000455 0.000000704 0.000000262 28 6 0.000000583 0.000000928 0.000000366 29 6 0.000000564 0.000000839 0.000000301 30 6 0.000000381 0.000000524 0.000000165 31 6 0.000000241 0.000000278 0.000000087 32 1 -0.000000705 0.000000546 0.000001132 33 1 -0.000000385 0.000000400 0.000000734 34 1 0.000000106 0.000000141 0.000000000 35 1 0.000000129 -0.000000240 -0.000000377 36 1 -0.000000338 -0.000001092 -0.000000733 37 1 -0.000000527 -0.000001016 -0.000000493 38 1 -0.000000596 -0.000000960 -0.000000332 39 1 0.000000144 -0.000000016 -0.000000069 40 1 0.000000170 -0.000000061 -0.000000161 41 1 0.000000490 0.000000764 0.000000300 42 1 0.000000683 0.000001020 0.000000376 43 1 0.000000335 0.000000444 0.000000136 44 1 -0.000000357 -0.000000140 0.000000191 45 1 -0.000000400 -0.000000204 0.000000132 46 1 0.000000667 0.000000147 -0.000000449 47 1 0.000000667 -0.000000179 -0.000000752 48 1 0.000000717 0.000000175 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000484 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 0.000000037 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 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.85552730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 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0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.183391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976554 6.690073 2 9 0 -2.017274 10.804809 2.789893 3 9 0 2.371010 9.380272 -0.060162 4 8 0 1.086112 8.435267 4.457240 5 7 0 1.114043 11.201011 5.099611 6 7 0 2.097958 10.929536 5.983429 7 7 0 2.721432 12.601903 4.591104 8 7 0 -0.484289 7.381159 6.490650 9 7 0 3.759692 4.203461 11.983770 10 6 0 3.035330 11.794268 5.636906 11 6 0 1.504547 12.195394 4.278949 12 6 0 -0.112841 10.439030 5.104451 13 6 0 -0.055270 9.197289 4.171210 14 6 0 -1.348773 8.336831 4.372333 15 6 0 -1.355689 7.109372 3.451678 16 6 0 -1.468508 7.891451 5.803968 17 6 0 -2.181134 7.280767 8.049665 18 6 0 -0.860609 7.035202 7.770817 19 6 0 2.978832 4.687719 11.271184 20 6 0 0.126609 6.441838 8.683644 21 6 0 -0.106636 6.377035 10.065283 22 6 0 0.822412 5.801235 10.916236 23 6 0 2.016671 5.281578 10.396193 24 6 0 2.265170 5.349605 9.018682 25 6 0 1.326807 5.924774 8.175839 26 6 0 0.059176 9.650888 2.719801 27 6 0 1.176785 9.302218 1.959862 28 6 0 1.284509 9.731899 0.645653 29 6 0 0.311470 10.509841 0.036800 30 6 0 -0.808048 10.865460 0.782491 31 6 0 -0.913193 10.435053 2.095244 32 1 0 3.978311 11.847457 6.164116 33 1 0 0.877814 12.587138 3.489900 34 1 0 0.930481 8.013147 5.323459 35 1 0 -2.212016 8.965308 4.135450 36 1 0 -2.731226 7.072858 8.956075 37 1 0 -1.014807 6.796866 10.485658 38 1 0 0.635272 5.758251 11.983827 39 1 0 3.189852 4.949283 8.616835 40 1 0 1.514945 5.971735 7.109120 41 1 0 1.957079 8.698088 2.405423 42 1 0 0.430826 10.827309 -0.992943 43 1 0 -1.601441 11.471655 0.359185 44 1 0 -0.937898 11.093214 4.816805 45 1 0 -0.267777 10.114795 6.135104 46 1 0 -0.468140 6.498718 3.631730 47 1 0 -2.243985 6.499170 3.635057 48 1 0 -1.360439 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435527 3.911128 5.614117 2.839500 0.000000 6 N 5.901505 5.210506 6.244980 3.094264 1.350156 7 N 7.622774 5.378591 5.668860 4.478063 2.191980 8 N 2.556528 5.269443 7.420399 2.777059 4.368171 9 N 9.351332 12.707420 13.182720 9.039074 10.166455 10 C 7.187361 5.883309 6.222963 4.058812 2.081342 11 C 6.600508 4.068691 5.244383 3.787537 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717671 3.812073 5.601632 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256627 17 C 1.715562 6.333319 9.534109 4.991321 5.910104 18 C 2.544038 6.352749 8.790161 4.090195 5.328091 19 C 8.191613 11.589313 12.279614 8.003521 9.164536 20 C 3.984008 7.639899 9.493465 4.770419 6.039043 21 C 4.701755 8.728518 10.848170 6.091725 7.029843 22 C 6.076025 9.956758 11.648561 6.980422 7.942024 23 C 6.766863 10.229106 11.236557 6.788436 7.994261 24 C 6.296975 9.321824 9.933926 5.631895 7.136047 25 C 4.981518 8.000377 8.992360 4.493160 6.111229 26 C 5.262796 2.376571 3.625742 2.356062 3.029706 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172417 30 C 6.920044 2.344263 3.608636 4.795567 4.737568 31 C 5.599675 1.355821 4.067471 3.684480 3.704402 32 H 7.964639 6.958415 6.885641 4.787618 3.123314 33 H 6.800490 3.471058 5.011642 4.268158 2.137364 34 H 4.126055 4.785561 5.738251 0.976084 3.200981 35 H 2.840241 2.287403 6.227317 3.355911 4.121971 36 H 2.450494 7.242858 10.613647 6.055390 6.833744 37 H 4.426247 8.734606 11.373304 6.590906 7.275850 38 H 6.774121 10.818141 12.696042 8.001199 8.788930 39 H 7.122381 9.764968 9.777241 5.820656 7.467526 40 H 4.923665 7.381795 7.984333 3.644908 5.616420 41 H 6.563625 4.514596 2.591490 2.244463 3.772795 42 H 8.869625 4.505946 2.593898 5.987967 6.142121 43 H 7.358558 2.554592 4.508891 5.765124 5.469803 44 H 4.161940 2.314434 6.137413 3.360147 2.074141 45 H 3.484486 3.837617 6.773776 2.732958 2.039984 46 H 4.214182 4.653055 5.476695 2.616751 5.173928 47 H 3.468727 4.393657 6.576744 3.938781 5.960585 48 H 4.611241 3.474214 4.883679 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417720 6.414132 0.000000 9 N 9.165454 11.236696 7.634363 0.000000 10 C 1.321554 1.358127 5.708952 9.921076 0.000000 11 C 2.204493 1.320416 5.658971 11.327884 2.085245 12 C 2.429163 3.602034 3.377883 10.060013 3.468597 13 C 3.304726 4.413364 2.976943 10.026383 4.294692 14 C 4.604097 5.899599 2.479499 10.055603 5.724804 15 C 5.738562 6.934630 3.173100 10.363785 6.782663 16 C 4.688481 6.419891 1.304078 8.895240 5.961917 17 C 5.991117 8.019432 2.306489 7.761469 7.307846 18 C 5.207083 7.343688 1.378452 6.864030 6.510041 19 C 8.227793 10.359731 6.488553 1.162767 9.069252 20 C 5.596143 7.837627 2.462670 5.394484 6.811152 21 C 6.499772 8.758629 3.732142 4.832547 7.670000 22 C 7.229044 9.479591 4.877441 3.510004 8.287628 23 C 7.167882 9.369253 5.090806 2.592462 8.130413 24 C 6.354239 8.509257 4.251786 3.512689 7.318691 25 C 5.518060 7.705801 2.870712 4.835513 6.619381 26 C 4.054978 4.392934 4.434673 11.366152 4.686264 27 C 4.436870 4.494139 5.194004 11.538954 4.815096 28 C 5.530632 5.086084 6.543594 12.854690 5.677266 29 C 6.223350 5.561145 7.216237 13.942409 6.358487 30 C 5.958082 5.475216 6.695391 13.809965 6.260957 31 C 4.942624 4.912744 5.369341 12.587754 5.475552 32 H 2.100226 2.150186 6.322122 9.609727 1.081661 33 H 3.233278 2.147509 6.161335 12.277504 3.145338 34 H 3.209968 4.980013 1.939927 8.177891 4.338838 35 H 5.084201 6.145840 3.322881 10.951375 6.147522 36 H 6.857960 8.908131 3.349940 7.715723 8.158540 37 H 6.858450 9.077648 4.072215 5.636127 8.055311 38 H 8.055210 10.287856 5.836286 3.489896 9.081696 39 H 6.624989 8.659591 4.892238 3.495314 7.467106 40 H 5.117312 7.194105 2.523076 5.650477 6.195230 41 H 4.219163 4.538855 4.937982 10.732931 4.603416 42 H 7.173531 6.291076 8.289605 14.944958 7.188417 43 H 6.753634 6.154172 7.454868 14.720712 7.032643 44 H 3.256413 3.964565 4.097179 10.995519 4.117109 45 H 2.506693 4.183898 2.765151 9.239658 3.738896 46 H 5.634492 6.952887 2.992055 9.638431 6.658670 47 H 6.632908 7.925449 3.468264 10.536386 7.740583 48 H 6.093627 6.953548 4.180966 11.328253 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969397 2.523560 1.504088 2.481460 17 C 7.208059 4.788189 4.820246 3.915466 4.674636 18 C 6.664435 4.388019 4.275554 3.671817 4.348053 19 C 10.364847 8.981348 8.941568 8.924031 9.262676 20 C 7.375871 5.370801 5.290336 4.935095 5.478712 21 C 8.362469 6.411685 6.534261 6.147633 6.770246 22 C 9.241437 7.494044 7.602558 7.346153 7.885111 23 C 9.245746 7.690037 7.640429 7.546369 7.933470 24 C 8.361128 6.846780 6.609622 6.600960 6.870149 25 C 7.384987 5.646638 5.353181 5.238646 5.560284 26 C 3.315803 2.517401 1.524938 2.537701 2.999465 27 C 3.722373 3.583840 2.533580 3.623593 3.667085 28 C 4.395232 4.725833 3.809248 4.771638 4.660694 29 C 4.718088 5.085876 4.353233 5.125936 5.099412 30 C 4.397958 4.398237 3.851348 4.424174 4.640330 31 C 3.703084 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454669 5.221574 6.626673 7.632714 33 H 1.081136 2.864008 3.581327 4.878677 5.915734 34 H 4.348764 2.649791 1.923948 2.490865 3.089813 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127587 5.746483 5.879531 4.951717 5.673784 37 H 8.603168 6.560205 6.823122 6.313143 7.049166 38 H 10.077579 8.354351 8.563926 8.277702 8.864932 39 H 8.611831 7.306295 6.952694 7.077457 7.211572 40 H 6.836952 5.159953 4.636927 4.613520 4.786611 41 H 3.993249 3.821021 2.723372 3.863664 3.820092 42 H 5.551340 6.133885 5.437069 6.177024 6.063773 43 H 5.053267 5.079349 4.700523 5.098658 5.352889 44 H 2.733062 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547118 7.381998 28 C 6.129810 8.534526 7.914649 11.883451 8.762108 29 C 6.579097 8.991441 8.559317 12.931486 9.557758 30 C 5.873344 8.218711 7.969337 12.748240 9.103309 31 C 4.531327 6.856554 6.616183 11.505546 7.773929 32 H 6.741478 7.896121 7.011022 8.851155 7.099602 33 H 5.736690 7.635850 7.223044 11.285543 8.081089 34 H 2.449663 4.201277 3.186525 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214828 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140804 6.284267 9.784108 6.917901 42 H 7.643607 10.058283 9.635941 13.949756 10.628322 43 H 6.517760 8.777419 8.669673 13.640836 9.878352 44 H 3.392245 5.150901 5.019923 9.901018 6.141736 45 H 2.548464 3.918954 3.537075 8.146959 4.487896 46 H 2.767501 4.802510 4.192122 8.574532 5.087121 47 H 2.691466 4.483705 4.393811 9.427068 5.577745 48 H 3.436175 5.707917 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939984 6.727493 27 C 8.712159 9.622842 9.383104 8.163006 7.075875 28 C 10.095535 11.006749 10.743112 9.501254 8.437991 29 C 10.854740 11.865672 11.728575 10.541309 9.396686 30 C 10.334804 11.445417 11.470922 10.378062 9.144921 31 C 8.979954 10.114074 10.200400 9.159573 7.895179 32 H 7.863295 8.312589 8.054146 7.301060 6.793797 33 H 9.097812 10.059921 10.117564 9.212713 8.157617 34 H 5.122243 6.015263 5.862927 4.746634 3.557310 35 H 6.804021 8.074538 8.405270 7.547481 6.171941 36 H 2.933084 4.252951 5.274955 5.285593 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061631 8.690713 7.419061 6.433212 42 H 11.932232 12.932258 12.766458 11.558663 10.435717 43 H 11.063360 12.226204 12.334883 11.287917 10.022106 44 H 7.104919 8.264792 8.581036 7.804131 6.566946 45 H 5.426152 6.531044 6.836342 6.118650 4.925807 46 H 6.444851 7.430750 7.308467 6.149041 4.919367 47 H 6.777240 7.931297 8.083854 7.115996 5.805100 48 H 7.833633 8.935940 8.936119 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657078 6.495043 7.264911 7.268798 33 H 3.144007 3.636082 4.050621 4.069374 3.624412 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302308 8.318028 9.605194 10.031168 9.213573 37 H 8.343106 9.152543 10.522688 11.167982 10.523671 38 H 10.065122 10.645788 12.031857 12.861334 12.395027 39 H 8.165857 8.204618 9.489125 10.621765 10.600061 40 H 5.909446 6.141769 7.481200 8.488844 8.328930 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323530 3.655206 4.737288 5.442465 5.225145 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192811 3.930581 4.238958 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436905 4.969699 4.928093 0.000000 35 H 2.830112 7.123371 4.804315 3.491885 0.000000 36 H 7.853700 8.695385 8.562215 5.242914 5.204745 37 H 9.145806 8.313568 9.276308 5.649052 6.816201 38 H 11.047819 9.062195 10.901345 7.037912 8.943673 39 H 9.458319 7.363579 9.485136 5.033721 8.086498 40 H 7.138348 6.440909 7.567579 2.774446 5.629781 41 H 3.369232 5.303930 4.179188 3.168277 4.521699 42 H 3.390745 8.052877 4.836597 6.932971 6.062349 43 H 2.135914 8.060526 4.146370 6.558652 4.573265 44 H 2.800121 5.152983 2.699870 3.637904 2.572082 45 H 4.103608 4.586089 3.797626 2.551767 3.016621 46 H 4.248952 7.402223 6.237032 2.666755 3.062500 47 H 4.430938 8.585876 6.843249 3.901289 2.516596 48 H 3.068136 7.892708 5.739320 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217824 8.816856 10.106218 7.359001 5.454654 42 H 11.094027 12.251228 13.933187 11.597898 9.507646 43 H 9.722775 11.168852 13.144511 11.562292 9.247844 44 H 6.042587 7.113397 9.072095 8.320243 6.123781 45 H 4.824919 5.522140 7.348642 6.693034 4.614298 46 H 5.813764 6.882156 8.457147 6.374396 4.037646 47 H 5.373989 6.966365 8.862339 7.533050 5.145567 48 H 6.703997 8.113987 9.926099 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397846 6.060035 4.768068 4.402618 47 H 4.898590 6.877919 5.989141 4.920125 4.819583 48 H 3.556893 5.136201 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717600252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3535 3405. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1397 610. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000166 -0.000000768 -0.000000654 2 9 0.000000052 -0.000000004 -0.000000061 3 9 0.000000773 0.000001225 0.000000491 4 8 0.000000142 0.000000335 0.000000110 5 7 -0.000000389 0.000000329 0.000000605 6 7 -0.000000568 0.000000100 0.000000579 7 7 -0.000000655 0.000000608 0.000001026 8 7 -0.000000024 -0.000000350 -0.000000178 9 7 -0.000000324 -0.000000421 -0.000000076 10 6 -0.000000600 0.000000505 0.000001041 11 6 -0.000000441 0.000000272 0.000000657 12 6 -0.000000286 0.000000090 0.000000292 13 6 0.000000156 0.000000039 0.000000041 14 6 0.000000227 -0.000000134 -0.000000358 15 6 0.000000595 0.000000016 -0.000000520 16 6 0.000000124 -0.000000386 -0.000000354 17 6 -0.000000163 -0.000000897 -0.000000562 18 6 -0.000000040 -0.000000509 -0.000000624 19 6 -0.000000458 -0.000000307 -0.000000300 20 6 -0.000000201 -0.000000536 -0.000000409 21 6 -0.000000341 -0.000000836 -0.000000328 22 6 -0.000000359 -0.000000804 -0.000000366 23 6 -0.000000216 -0.000000494 -0.000000223 24 6 -0.000000039 -0.000000221 -0.000000023 25 6 0.000000021 -0.000000246 -0.000000209 26 6 0.000000249 0.000000396 0.000000126 27 6 0.000000463 0.000000691 0.000000264 28 6 0.000000621 0.000000920 0.000000303 29 6 0.000000548 0.000000838 0.000000329 30 6 0.000000373 0.000000523 0.000000184 31 6 0.000000218 0.000000308 0.000000058 32 1 -0.000000707 0.000000544 0.000001147 33 1 -0.000000361 0.000000379 0.000000754 34 1 0.000000105 0.000000122 0.000000010 35 1 0.000000145 -0.000000233 -0.000000362 36 1 -0.000000384 -0.000001086 -0.000000735 37 1 -0.000000560 -0.000001034 -0.000000490 38 1 -0.000000623 -0.000000961 -0.000000421 39 1 0.000000071 0.000000049 -0.000000072 40 1 0.000000191 -0.000000044 -0.000000181 41 1 0.000000484 0.000000757 0.000000308 42 1 0.000000683 0.000001021 0.000000376 43 1 0.000000349 0.000000442 0.000000126 44 1 -0.000000343 -0.000000148 0.000000211 45 1 -0.000000397 -0.000000222 0.000000128 46 1 0.000000676 0.000000141 -0.000000443 47 1 0.000000670 -0.000000180 -0.000000750 48 1 0.000000711 0.000000172 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000485 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 0.000000032 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.55D-11 DEPred=-6.18D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.37915271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 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-0.00410 D11 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13705 D12 -3.10996 -0.00000 0.00000 -0.00000 -0.00000 -3.10996 D13 0.04028 -0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57991 -0.00000 0.00000 -0.00001 -0.00001 -1.57991 D15 2.55660 0.00000 0.00000 -0.00001 -0.00001 2.55659 D16 0.51626 -0.00000 0.00000 -0.00001 -0.00001 0.51625 D17 1.52253 -0.00000 0.00000 -0.00001 -0.00001 1.52253 D18 -0.62415 -0.00000 0.00000 -0.00001 -0.00001 -0.62416 D19 -2.66449 -0.00000 0.00000 -0.00001 -0.00001 -2.66449 D20 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D23 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D24 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D25 3.13605 -0.00000 0.00000 -0.00000 -0.00000 3.13605 D26 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12407 D28 0.01324 0.00000 0.00000 -0.00000 -0.00000 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-3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.950131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962510 7.976549 6.690073 2 9 0 -2.017273 10.804814 2.789893 3 9 0 2.371004 9.380264 -0.060164 4 8 0 1.086109 8.435266 4.457239 5 7 0 1.114049 11.201009 5.099609 6 7 0 2.097961 10.929535 5.983432 7 7 0 2.721443 12.601893 4.591100 8 7 0 -0.484289 7.381164 6.490653 9 7 0 3.759695 4.203468 11.983770 10 6 0 3.035336 11.794263 5.636907 11 6 0 1.504559 12.195386 4.278942 12 6 0 -0.112838 10.439032 5.104450 13 6 0 -0.055271 9.197290 4.171210 14 6 0 -1.348775 8.336836 4.372335 15 6 0 -1.355697 7.109377 3.451679 16 6 0 -1.468510 7.891454 5.803970 17 6 0 -2.181137 7.280760 8.049665 18 6 0 -0.860610 7.035202 7.770818 19 6 0 2.978835 4.687726 11.271185 20 6 0 0.126608 6.441839 8.683645 21 6 0 -0.106647 6.377013 10.065281 22 6 0 0.822402 5.801215 10.916234 23 6 0 2.016673 5.281582 10.396194 24 6 0 2.265182 5.349632 9.018686 25 6 0 1.326818 5.924798 8.175843 26 6 0 0.059174 9.650888 2.719801 27 6 0 1.176782 9.302214 1.959861 28 6 0 1.284505 9.731894 0.645651 29 6 0 0.311467 10.509838 0.036798 30 6 0 -0.808049 10.865461 0.782491 31 6 0 -0.913193 10.435055 2.095244 32 1 0 3.978315 11.847452 6.164120 33 1 0 0.877830 12.587126 3.489888 34 1 0 0.930478 8.013148 5.323459 35 1 0 -2.212018 8.965315 4.135455 36 1 0 -2.731230 7.072848 8.956073 37 1 0 -1.014828 6.796824 10.485655 38 1 0 0.635253 5.758213 11.983822 39 1 0 3.189873 4.949329 8.616841 40 1 0 1.514964 5.971777 7.109127 41 1 0 1.957075 8.698083 2.405421 42 1 0 0.430823 10.827304 -0.992944 43 1 0 -1.601441 11.471657 0.359185 44 1 0 -0.937893 11.093219 4.816804 45 1 0 -0.267773 10.114799 6.135104 46 1 0 -0.468149 6.498721 3.631729 47 1 0 -2.243993 6.499177 3.635060 48 1 0 -1.360449 7.415304 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646213 4.245678 4.790711 0.000000 5 N 5.435536 3.911130 5.614117 2.839499 0.000000 6 N 5.901512 5.210508 6.244986 3.094267 1.350156 7 N 7.622784 5.378594 5.668859 4.478060 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368169 9 N 9.351332 12.707419 13.182718 9.039073 10.166449 10 C 7.187368 5.883312 6.222969 4.058813 2.081342 11 C 6.600519 4.068693 5.244376 3.787531 1.347138 12 C 4.086399 3.019576 5.827839 2.423105 1.444259 13 C 4.035706 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717665 3.812072 5.601631 2.954919 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256628 17 C 1.715562 6.333324 9.534109 4.991323 5.910112 18 C 2.544038 6.352751 8.790161 4.090195 5.328093 19 C 8.191613 11.589312 12.279611 8.003519 9.164531 20 C 3.984008 7.639901 9.493464 4.770419 6.039044 21 C 4.701755 8.728527 10.848176 6.091733 7.029860 22 C 6.076024 9.956765 11.648566 6.980428 7.942037 23 C 6.766864 10.229106 11.236555 6.788435 7.994257 24 C 6.296976 9.321818 9.933918 5.631887 7.136027 25 C 4.981519 8.000372 8.992351 4.493150 6.111209 26 C 5.262799 2.376571 3.625742 2.356062 3.029707 27 C 6.423865 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030981 4.693090 29 C 7.835978 3.617952 2.350964 4.944109 5.172418 30 C 6.920047 2.344263 3.608636 4.795567 4.737569 31 C 5.599679 1.355821 4.067471 3.684480 3.704404 32 H 7.964645 6.958418 6.885650 4.787620 3.123314 33 H 6.800502 3.471060 5.011627 4.268149 2.137364 34 H 4.126056 4.785561 5.738251 0.976084 3.200979 35 H 2.840242 2.287404 6.227318 3.355911 4.121970 36 H 2.450494 7.242864 10.613647 6.055392 6.833754 37 H 4.426246 8.734622 11.373316 6.590919 7.275881 38 H 6.774120 10.818152 12.696051 8.001208 8.788951 39 H 7.122382 9.764957 9.777226 5.820641 7.467494 40 H 4.923667 7.381783 7.984317 3.644887 5.616383 41 H 6.563625 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142122 43 H 7.358562 2.554592 4.508891 5.765124 5.469804 44 H 4.161952 2.314435 6.137413 3.360147 2.074141 45 H 3.484496 3.837617 6.773776 2.732958 2.039984 46 H 4.214177 4.653053 5.476692 2.616752 5.173928 47 H 3.468717 4.393657 6.576743 3.938782 5.960585 48 H 4.611236 3.474211 4.883679 3.353694 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414128 0.000000 9 N 9.165446 11.236685 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921065 0.000000 11 C 2.204493 1.320416 5.658968 11.327876 2.085245 12 C 2.429163 3.602034 3.377883 10.060011 3.468596 13 C 3.304728 4.413363 2.976943 10.026382 4.294693 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738565 6.934629 3.173103 10.363789 6.782665 16 C 4.688481 6.419891 1.304078 8.895240 5.961917 17 C 5.991123 8.019440 2.306489 7.761470 7.307852 18 C 5.207084 7.343689 1.378452 6.864030 6.510041 19 C 8.227786 10.359722 6.488553 1.162767 9.069242 20 C 5.596142 7.837625 2.462670 5.394484 6.811149 21 C 6.499789 8.758647 3.732144 4.832546 7.670017 22 C 7.229056 9.479605 4.877443 3.510003 8.287641 23 C 7.167876 9.369246 5.090806 2.592461 8.130405 24 C 6.354216 8.509230 4.251784 3.512689 7.318664 25 C 5.518036 7.705774 2.870710 4.835513 6.619354 26 C 4.054981 4.392934 4.434673 11.366150 4.686267 27 C 4.436875 4.494138 5.194003 11.538952 4.815101 28 C 5.530638 5.086084 6.543593 12.854688 5.677271 29 C 6.223355 5.561146 7.216237 13.942407 6.358492 30 C 5.958085 5.475218 6.695391 13.809964 6.260961 31 C 4.942627 4.912745 5.369342 12.587753 5.475555 32 H 2.100226 2.150186 6.322118 9.609714 1.081661 33 H 3.233278 2.147509 6.161331 12.277496 3.145338 34 H 3.209968 4.980009 1.939926 8.177890 4.338837 35 H 5.084200 6.145840 3.322881 10.951374 6.147522 36 H 6.857967 8.908141 3.349940 7.715725 8.158548 37 H 6.858481 9.077683 4.072218 5.636126 8.055345 38 H 8.055233 10.287881 5.836288 3.489895 9.081720 39 H 6.624951 8.659547 4.892235 3.495314 7.467061 40 H 5.117269 7.194059 2.523073 5.650476 6.195184 41 H 4.219169 4.538853 4.937981 10.732929 4.603420 42 H 7.173536 6.291077 8.289605 14.944956 7.188423 43 H 6.753637 6.154175 7.454868 14.720711 7.032647 44 H 3.256412 3.964566 4.097179 10.995517 4.117108 45 H 2.506691 4.183898 2.765149 9.239656 3.738895 46 H 5.634495 6.952884 2.992059 9.638436 6.658672 47 H 6.632909 7.925448 3.468266 10.536390 7.740584 48 H 6.093631 6.953547 4.180969 11.328257 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448732 2.969398 2.523560 1.504088 2.481460 17 C 7.208069 4.788197 4.820249 3.915466 4.674633 18 C 6.664437 4.388023 4.275555 3.671817 4.348053 19 C 10.364840 8.981346 8.941567 8.924032 9.262679 20 C 7.375870 5.370803 5.290337 4.935095 5.478713 21 C 8.362486 6.411699 6.534270 6.147635 6.770244 22 C 9.241450 7.494055 7.602564 7.346155 7.885111 23 C 9.245740 7.690036 7.640429 7.546369 7.933473 24 C 8.361105 6.846767 6.609615 6.600959 6.870155 25 C 7.384964 5.646625 5.353173 5.238644 5.560291 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722367 3.583841 2.533580 3.623593 3.667084 28 C 4.395227 4.725833 3.809248 4.771638 4.660693 29 C 4.718084 5.085877 4.353233 5.125936 5.099410 30 C 4.397957 4.398237 3.851348 4.424174 4.640329 31 C 3.703083 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581322 4.878673 5.915728 34 H 4.348758 2.649790 1.923947 2.490865 3.089815 35 H 4.926143 2.741778 2.169480 1.093748 2.155305 36 H 8.127599 5.746492 5.879534 4.951717 5.673780 37 H 8.603201 6.560231 6.823137 6.313148 7.049162 38 H 10.077603 8.354369 8.563936 8.277705 8.864930 39 H 8.611793 7.306273 6.952681 7.077454 7.211581 40 H 6.836912 5.159926 4.636910 4.613517 4.786622 41 H 3.993241 3.821021 2.723372 3.863663 3.820091 42 H 5.551337 6.133885 5.437069 6.177024 6.063771 43 H 5.053267 5.079350 4.700523 5.098659 5.352887 44 H 2.733064 1.091520 2.188689 2.822060 4.231916 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424596 25 C 4.160213 3.763018 2.486339 3.720302 1.402033 26 C 3.865427 6.248516 5.761995 10.309392 6.772738 27 C 4.874935 7.242072 6.561824 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883449 8.762108 29 C 6.579098 8.991443 8.559318 12.931484 9.557759 30 C 5.873345 8.218714 7.969339 12.748239 9.103310 31 C 4.531328 6.856557 6.616185 11.505545 7.773930 32 H 6.741478 7.896125 7.011021 8.851144 7.099599 33 H 5.736691 7.635860 7.223046 11.285536 8.081089 34 H 2.449662 4.201278 3.186525 7.115451 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829307 2.743815 2.729642 4.584178 2.162436 38 H 6.867832 5.072258 4.649486 2.673231 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595044 2.151185 41 H 4.892383 7.140804 6.284266 9.784106 6.917900 42 H 7.643607 10.058285 9.635942 13.949755 10.628323 43 H 6.517761 8.777422 8.669675 13.640836 9.878353 44 H 3.392248 5.150911 5.019927 9.901016 6.141739 45 H 2.548466 3.918964 3.537080 8.146957 4.487899 46 H 2.767501 4.802507 4.192123 8.574537 5.087124 47 H 2.691465 4.483699 4.393809 9.427072 5.577746 48 H 3.436175 5.707913 5.404759 10.243035 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043745 9.087575 9.047079 7.939977 6.727485 27 C 8.712166 9.622848 9.383102 8.162998 7.075866 28 C 10.095542 11.006755 10.743111 9.501246 8.437983 29 C 10.854747 11.865677 11.728574 10.541302 9.396679 30 C 10.334811 11.445423 11.470922 10.378056 9.144914 31 C 8.979962 10.114081 10.200400 9.159566 7.895172 32 H 7.863312 8.312602 8.054137 7.301030 6.793768 33 H 9.097829 10.059934 10.117559 9.212691 8.157596 34 H 5.122250 6.015269 5.862927 4.746626 3.557300 35 H 6.804023 8.074540 8.405270 7.547479 6.171939 36 H 2.933081 4.252950 5.274957 5.285597 4.288884 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265577 9.061636 8.690712 7.419052 6.433203 42 H 11.932239 12.932263 12.766457 11.558656 10.435710 43 H 11.063368 12.226210 12.334882 11.287911 10.022100 44 H 7.104933 8.264804 8.581035 7.804120 6.566934 45 H 5.426168 6.531056 6.836341 6.118638 4.925793 46 H 6.444850 7.430750 7.308471 6.149050 4.919376 47 H 6.777235 7.931293 8.083857 7.116006 5.805110 48 H 7.833633 8.935941 8.936122 7.822020 6.540079 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657085 6.495051 7.264919 7.268804 33 H 3.143998 3.636069 4.050608 4.069364 3.624406 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302310 8.318029 9.605195 10.031170 9.213576 37 H 8.343120 9.152556 10.522701 11.167996 10.523685 38 H 10.065132 10.645797 12.031866 12.861344 12.395037 39 H 8.165844 8.204604 9.489110 10.621751 10.600049 40 H 5.909430 6.141752 7.481184 8.488830 8.328917 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323528 3.655203 4.737284 5.442461 5.225142 47 H 4.009435 4.729166 5.642458 5.963495 5.409577 48 H 2.667161 3.192811 3.930580 4.238957 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969699 4.928086 0.000000 35 H 2.830113 7.123370 4.804314 3.491884 0.000000 36 H 7.853704 8.695392 8.562229 5.242915 5.204745 37 H 9.145821 8.313602 9.276341 5.649064 6.816205 38 H 11.047829 9.062220 10.901368 7.037921 8.943676 39 H 9.458307 7.363530 9.485100 5.033708 8.086494 40 H 7.138335 6.440860 7.567541 2.774424 5.629777 41 H 3.369232 5.303937 4.179174 3.168277 4.521699 42 H 3.390745 8.052886 4.836587 6.932971 6.062350 43 H 2.135914 8.060531 4.146367 6.558652 4.573267 44 H 2.800121 5.152982 2.699874 3.637904 2.572082 45 H 4.103608 4.586087 3.797628 2.551766 3.016620 46 H 4.248950 7.402227 6.237023 2.666757 3.062500 47 H 4.430937 8.585878 6.843244 3.901290 2.516596 48 H 3.068133 7.892712 5.739312 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315566 0.000000 38 H 4.714737 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759594 4.299010 4.958040 2.474656 0.000000 41 H 8.217824 8.816868 10.106227 7.358986 5.454636 42 H 11.094029 12.251242 13.933196 11.597884 9.507632 43 H 9.722779 11.168866 13.144522 11.562281 9.247831 44 H 6.042597 7.113423 9.072113 8.320223 6.123758 45 H 4.824930 5.522168 7.348660 6.693012 4.614272 46 H 5.813760 6.882153 8.457146 6.374408 4.037661 47 H 5.373981 6.966354 8.862331 7.533065 5.145586 48 H 6.703993 8.113985 9.926098 8.087181 5.701104 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496102 6.397842 6.060032 4.768068 4.402619 47 H 4.898589 6.877919 5.989140 4.920126 4.819583 48 H 3.556894 5.136200 4.548393 4.419694 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717542641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000790 -0.000000610 2 9 0.000000069 -0.000000023 -0.000000047 3 9 0.000000804 0.000001219 0.000000466 4 8 0.000000247 0.000000286 0.000000098 5 7 -0.000000448 0.000000096 0.000000429 6 7 -0.000000515 0.000000339 0.000000803 7 7 -0.000000525 0.000000503 0.000001014 8 7 0.000000026 -0.000000271 -0.000000424 9 7 -0.000000336 -0.000000391 -0.000000096 10 6 -0.000000576 0.000000450 0.000000913 11 6 -0.000000500 0.000000502 0.000000896 12 6 -0.000000248 -0.000000126 0.000000140 13 6 0.000000034 0.000000186 0.000000059 14 6 0.000000206 -0.000000148 -0.000000308 15 6 0.000000581 0.000000004 -0.000000488 16 6 0.000000026 -0.000000370 -0.000000487 17 6 -0.000000274 -0.000000823 -0.000000658 18 6 -0.000000175 -0.000000621 -0.000000282 19 6 -0.000000200 -0.000000508 -0.000000060 20 6 -0.000000177 -0.000000533 -0.000000317 21 6 -0.000000427 -0.000000770 -0.000000440 22 6 -0.000000482 -0.000000728 -0.000000322 23 6 -0.000000292 -0.000000447 -0.000000202 24 6 -0.000000031 -0.000000214 -0.000000261 25 6 0.000000013 -0.000000254 -0.000000252 26 6 0.000000265 0.000000367 0.000000120 27 6 0.000000463 0.000000696 0.000000268 28 6 0.000000575 0.000000935 0.000000363 29 6 0.000000579 0.000000830 0.000000292 30 6 0.000000371 0.000000520 0.000000183 31 6 0.000000187 0.000000325 0.000000096 32 1 -0.000000721 0.000000539 0.000001128 33 1 -0.000000405 0.000000416 0.000000721 34 1 0.000000112 0.000000113 0.000000052 35 1 0.000000149 -0.000000250 -0.000000362 36 1 -0.000000300 -0.000001089 -0.000000759 37 1 -0.000000520 -0.000001005 -0.000000501 38 1 -0.000000600 -0.000000946 -0.000000356 39 1 0.000000120 -0.000000010 -0.000000073 40 1 0.000000169 -0.000000059 -0.000000218 41 1 0.000000489 0.000000767 0.000000306 42 1 0.000000688 0.000001020 0.000000372 43 1 0.000000334 0.000000445 0.000000134 44 1 -0.000000370 -0.000000117 0.000000177 45 1 -0.000000404 -0.000000205 0.000000158 46 1 0.000000678 0.000000139 -0.000000456 47 1 0.000000681 -0.000000173 -0.000000756 48 1 0.000000720 0.000000174 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 4.09D-12 DEPred=-3.95D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.72558110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 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 0.000025 0.000004 NO Predicted change in Energy=-1.050593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976560 6.690075 2 9 0 -2.017276 10.804804 2.789889 3 9 0 2.371015 9.380278 -0.060159 4 8 0 1.086113 8.435270 4.457242 5 7 0 1.114038 11.201014 5.099612 6 7 0 2.097952 10.929544 5.983433 7 7 0 2.721423 12.601911 4.591107 8 7 0 -0.484287 7.381157 6.490649 9 7 0 3.759688 4.203449 11.983767 10 6 0 3.035322 11.794277 5.636910 11 6 0 1.504541 12.195399 4.278950 12 6 0 -0.112845 10.439031 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348771 8.336829 4.372332 15 6 0 -1.355683 7.109370 3.451678 16 6 0 -1.468507 7.891450 5.803967 17 6 0 -2.181131 7.280772 8.049667 18 6 0 -0.860607 7.035203 7.770817 19 6 0 2.978829 4.687710 11.271182 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106626 6.377051 10.065285 22 6 0 0.822421 5.801249 10.916237 23 6 0 2.016670 5.281572 10.396191 24 6 0 2.265160 5.349581 9.018678 25 6 0 1.326798 5.924753 8.175835 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176788 9.302221 1.959864 28 6 0 1.284513 9.731902 0.645654 29 6 0 0.311472 10.509841 0.036800 30 6 0 -0.808048 10.865458 0.782489 31 6 0 -0.913193 10.435051 2.095242 32 1 0 3.978301 11.847469 6.164122 33 1 0 0.877808 12.587140 3.489899 34 1 0 0.930482 8.013149 5.323460 35 1 0 -2.212016 8.965304 4.135448 36 1 0 -2.731222 7.072866 8.956078 37 1 0 -1.014788 6.796899 10.485661 38 1 0 0.635288 5.758278 11.983830 39 1 0 3.189835 4.949244 8.616828 40 1 0 1.514929 5.971702 7.109115 41 1 0 1.957083 8.698094 2.405426 42 1 0 0.430829 10.827308 -0.992943 43 1 0 -1.601442 11.471650 0.359182 44 1 0 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6.333317 9.534109 4.991320 5.910098 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589315 12.279614 8.003522 9.164543 20 C 3.984007 7.639900 9.493465 4.770419 6.039045 21 C 4.701756 8.728514 10.848165 6.091719 7.029833 22 C 6.076025 9.956755 11.648556 6.980417 7.942017 23 C 6.766863 10.229108 11.236557 6.788437 7.994267 24 C 6.296974 9.321831 9.933932 5.631903 7.136066 25 C 4.981517 8.000384 8.992365 4.493168 6.111248 26 C 5.262795 2.376571 3.625742 2.356062 3.029706 27 C 6.423863 3.626120 2.347927 2.645132 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835975 3.617952 2.350964 4.944110 5.172417 30 C 6.920042 2.344263 3.608636 4.795567 4.737569 31 C 5.599673 1.355821 4.067471 3.684480 3.704403 32 H 7.964631 6.958416 6.885642 4.787619 3.123314 33 H 6.800484 3.471059 5.011641 4.268157 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200982 35 H 2.840241 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242856 10.613647 6.055388 6.833737 37 H 4.426248 8.734597 11.373295 6.590895 7.275827 38 H 6.774121 10.818136 12.696034 8.001191 8.788915 39 H 7.122379 9.764978 9.777251 5.820668 7.467555 40 H 4.923663 7.381806 7.984345 3.644926 5.616451 41 H 6.563625 4.514596 2.591490 2.244463 3.772795 42 H 8.869625 4.505946 2.593898 5.987968 6.142121 43 H 7.358556 2.554592 4.508891 5.765124 5.469803 44 H 4.161934 2.314434 6.137412 3.360147 2.074141 45 H 3.484477 3.837616 6.773776 2.732958 2.039984 46 H 4.214187 4.653055 5.476697 2.616751 5.173929 47 H 3.468734 4.393657 6.576745 3.938781 5.960585 48 H 4.611245 3.474214 4.883680 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414134 0.000000 9 N 9.165464 11.236706 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921087 0.000000 11 C 2.204493 1.320416 5.658973 11.327893 2.085245 12 C 2.429163 3.602034 3.377886 10.060020 3.468597 13 C 3.304727 4.413364 2.976944 10.026385 4.294692 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173097 10.363780 6.782664 16 C 4.688480 6.419890 1.304078 8.895240 5.961916 17 C 5.991111 8.019426 2.306489 7.761469 7.307839 18 C 5.207081 7.343686 1.378452 6.864030 6.510039 19 C 8.227802 10.359741 6.488553 1.162767 9.069262 20 C 5.596145 7.837629 2.462670 5.394483 6.811153 21 C 6.499759 8.758616 3.732141 4.832547 7.669986 22 C 7.229035 9.479582 4.877440 3.510004 8.287618 23 C 7.167889 9.369261 5.090806 2.592462 8.130421 24 C 6.354263 8.509280 4.251787 3.512689 7.318716 25 C 5.518082 7.705822 2.870713 4.835513 6.619404 26 C 4.054979 4.392935 4.434674 11.366153 4.686265 27 C 4.436871 4.494140 5.194004 11.538955 4.815097 28 C 5.530633 5.086085 6.543594 12.854691 5.677267 29 C 6.223351 5.561146 7.216237 13.942410 6.358488 30 C 5.958083 5.475218 6.695391 13.809967 6.260958 31 C 4.942625 4.912745 5.369342 12.587756 5.475553 32 H 2.100226 2.150186 6.322125 9.609740 1.081661 33 H 3.233278 2.147509 6.161337 12.277512 3.145338 34 H 3.209970 4.980015 1.939927 8.177892 4.338840 35 H 5.084201 6.145840 3.322882 10.951375 6.147522 36 H 6.857952 8.908123 3.349940 7.715722 8.158531 37 H 6.858423 9.077621 4.072212 5.636127 8.055283 38 H 8.055193 10.287838 5.836284 3.489896 9.081676 39 H 6.625026 8.659627 4.892240 3.495314 7.467146 40 H 5.117350 7.194141 2.523080 5.650477 6.195270 41 H 4.219164 4.538855 4.937982 10.732932 4.603416 42 H 7.173532 6.291077 8.289605 14.944959 7.188419 43 H 6.753635 6.154173 7.454868 14.720714 7.032644 44 H 3.256413 3.964565 4.097181 10.995526 4.117109 45 H 2.506693 4.183898 2.765154 9.239665 3.738896 46 H 5.634493 6.952888 2.992051 9.638424 6.658671 47 H 6.632909 7.925449 3.468261 10.536380 7.740584 48 H 6.093628 6.953549 4.180964 11.328248 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523559 1.504088 2.481460 17 C 7.208054 4.788185 4.820244 3.915466 4.674639 18 C 6.664434 4.388018 4.275553 3.671816 4.348053 19 C 10.364855 8.981354 8.941570 8.924031 9.262671 20 C 7.375873 5.370803 5.290337 4.935094 5.478710 21 C 8.362458 6.411677 6.534256 6.147631 6.770246 22 C 9.241430 7.494039 7.602554 7.346152 7.885110 23 C 9.245752 7.690042 7.640431 7.546369 7.933466 24 C 8.361147 6.846794 6.609630 6.600961 6.870142 25 C 7.385006 5.646653 5.353189 5.238647 5.560278 26 C 3.315804 2.517401 1.524938 2.537701 2.999465 27 C 3.722373 3.583840 2.533580 3.623594 3.667086 28 C 4.395232 4.725833 3.809248 4.771639 4.660695 29 C 4.718088 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424173 4.640331 31 C 3.703085 3.113824 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221575 6.626674 7.632714 33 H 1.081136 2.864008 3.581327 4.878677 5.915735 34 H 4.348765 2.649792 1.923948 2.490865 3.089811 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127580 5.746478 5.879529 4.951718 5.673787 37 H 8.603144 6.560188 6.823112 6.313139 7.049168 38 H 10.077564 8.354341 8.563919 8.277700 8.864933 39 H 8.611862 7.306316 6.952706 7.077459 7.211564 40 H 6.836984 5.159977 4.636942 4.613523 4.786601 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551341 6.133884 5.437069 6.177025 6.063773 43 H 5.053268 5.079349 4.700523 5.098658 5.352889 44 H 2.733062 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727099 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880301 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543982 4.943479 3.764160 2.453807 2.424596 25 C 4.160215 3.763014 2.486339 3.720303 1.402033 26 C 3.865426 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883451 8.762108 29 C 6.579097 8.991440 8.559316 12.931487 9.557758 30 C 5.873344 8.218710 7.969337 12.748242 9.103310 31 C 4.531326 6.856553 6.616183 11.505548 7.773930 32 H 6.741477 7.896113 7.011020 8.851167 7.099604 33 H 5.736690 7.635845 7.223043 11.285550 8.081091 34 H 2.449662 4.201276 3.186524 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829302 2.743822 2.729641 4.584179 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408406 39 H 6.186187 5.882599 4.633901 2.675540 3.408173 40 H 3.780177 4.032266 2.685527 4.595045 2.151185 41 H 4.892384 7.140804 6.284266 9.784108 6.917900 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517760 8.777417 8.669673 13.640838 9.878352 44 H 3.392244 5.150897 5.019922 9.901024 6.141738 45 H 2.548463 3.918948 3.537075 8.146966 4.487899 46 H 2.767501 4.802512 4.192121 8.574526 5.087118 47 H 2.691466 4.483710 4.393810 9.427062 5.577743 48 H 3.436175 5.707919 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043732 9.087565 9.047081 7.939991 6.727500 27 C 8.712153 9.622838 9.383104 8.163013 7.075881 28 C 10.095530 11.006745 10.743112 9.501259 8.437997 29 C 10.854735 11.865668 11.728576 10.541315 9.396692 30 C 10.334799 11.445413 11.470923 10.378068 9.144927 31 C 8.979949 10.114071 10.200402 9.159579 7.895186 32 H 7.863280 8.312578 8.054155 7.301088 6.793822 33 H 9.097802 10.059915 10.117569 9.212730 8.157634 34 H 5.122237 6.015259 5.862928 4.746641 3.557318 35 H 6.804020 8.074537 8.405271 7.547483 6.171943 36 H 2.933087 4.252953 5.274954 5.285590 4.288877 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265566 9.061627 8.690714 7.419067 6.433219 42 H 11.932227 12.932254 12.766459 11.558669 10.435722 43 H 11.063356 12.226200 12.334884 11.287923 10.022112 44 H 7.104912 8.264789 8.581041 7.804145 6.566959 45 H 5.426144 6.531039 6.836348 6.118666 4.925823 46 H 6.444850 7.430748 7.308461 6.149032 4.919359 47 H 6.777243 7.931298 8.083849 7.115986 5.805090 48 H 7.833633 8.935939 8.936115 7.822007 6.540067 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657079 6.495045 7.264913 7.268800 33 H 3.144007 3.636081 4.050620 4.069374 3.624413 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343095 9.152533 10.522679 11.167973 10.523662 38 H 10.065115 10.645781 12.031849 12.861327 12.395020 39 H 8.165868 8.204629 9.489135 10.621775 10.600071 40 H 5.909459 6.141782 7.481211 8.488855 8.328941 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655207 4.737289 5.442466 5.225145 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667162 3.192812 3.930582 4.238959 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436906 4.969701 4.928094 0.000000 35 H 2.830112 7.123371 4.804315 3.491885 0.000000 36 H 7.853699 8.695375 8.562210 5.242912 5.204746 37 H 9.145797 8.313537 9.276287 5.649041 6.816197 38 H 11.047812 9.062173 10.901331 7.037905 8.943671 39 H 9.458329 7.363624 9.485163 5.033733 8.086501 40 H 7.138360 6.440951 7.567607 2.774464 5.629784 41 H 3.369232 5.303931 4.179186 3.168277 4.521699 42 H 3.390745 8.052879 4.836597 6.932971 6.062349 43 H 2.135914 8.060527 4.146371 6.558652 4.573265 44 H 2.800120 5.152983 2.699870 3.637905 2.572082 45 H 4.103608 4.586089 3.797626 2.551769 3.016621 46 H 4.248953 7.402224 6.237032 2.666753 3.062500 47 H 4.430938 8.585877 6.843249 3.901288 2.516596 48 H 3.068136 7.892709 5.739320 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315583 0.000000 38 H 4.714744 2.458860 0.000000 39 H 6.299505 4.958349 4.303132 0.000000 40 H 4.759583 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816846 10.106210 7.359013 5.454668 42 H 11.094027 12.251219 13.933180 11.597907 9.507656 43 H 9.722774 11.168842 13.144505 11.562302 9.247854 44 H 6.042582 7.113381 9.072086 8.320263 6.123803 45 H 4.824913 5.522121 7.348632 6.693056 4.614325 46 H 5.813767 6.882158 8.457147 6.374385 4.037633 47 H 5.373995 6.966373 8.862342 7.533036 5.145550 48 H 6.704000 8.113988 9.926098 8.087165 5.701087 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496106 6.397847 6.060036 4.768067 4.402618 47 H 4.898591 6.877920 5.989141 4.920125 4.819583 48 H 3.556894 5.136202 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716542870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2424 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000292 -0.000000735 -0.000000666 2 9 0.000000030 0.000000009 -0.000000055 3 9 0.000000766 0.000001224 0.000000492 4 8 0.000000125 0.000000334 0.000000140 5 7 -0.000000326 0.000000321 0.000000781 6 7 -0.000000602 0.000000120 0.000000412 7 7 -0.000000553 0.000000697 0.000001034 8 7 -0.000000083 -0.000000368 -0.000000079 9 7 -0.000000339 -0.000000413 -0.000000089 10 6 -0.000000677 0.000000433 0.000001123 11 6 -0.000000521 0.000000155 0.000000597 12 6 -0.000000266 0.000000164 0.000000313 13 6 0.000000177 0.000000002 0.000000021 14 6 0.000000215 -0.000000138 -0.000000358 15 6 0.000000605 0.000000026 -0.000000516 16 6 0.000000258 -0.000000450 -0.000000242 17 6 -0.000000076 -0.000000921 -0.000000562 18 6 0.000000074 -0.000000493 -0.000000762 19 6 -0.000000229 -0.000000443 -0.000000087 20 6 -0.000000200 -0.000000530 -0.000000445 21 6 -0.000000383 -0.000000807 -0.000000459 22 6 -0.000000550 -0.000000722 -0.000000298 23 6 -0.000000243 -0.000000477 -0.000000283 24 6 -0.000000030 -0.000000187 -0.000000234 25 6 -0.000000106 -0.000000171 -0.000000235 26 6 0.000000273 0.000000387 0.000000120 27 6 0.000000430 0.000000699 0.000000292 28 6 0.000000633 0.000000911 0.000000311 29 6 0.000000555 0.000000835 0.000000326 30 6 0.000000359 0.000000529 0.000000194 31 6 0.000000269 0.000000276 0.000000060 32 1 -0.000000689 0.000000556 0.000001143 33 1 -0.000000375 0.000000404 0.000000723 34 1 0.000000102 0.000000143 -0.000000040 35 1 0.000000137 -0.000000231 -0.000000365 36 1 -0.000000413 -0.000001081 -0.000000727 37 1 -0.000000554 -0.000001056 -0.000000478 38 1 -0.000000620 -0.000000981 -0.000000359 39 1 0.000000118 0.000000033 -0.000000069 40 1 0.000000200 -0.000000050 -0.000000118 41 1 0.000000476 0.000000760 0.000000303 42 1 0.000000682 0.000001025 0.000000369 43 1 0.000000345 0.000000449 0.000000117 44 1 -0.000000352 -0.000000147 0.000000224 45 1 -0.000000390 -0.000000224 0.000000097 46 1 0.000000663 0.000000150 -0.000000444 47 1 0.000000668 -0.000000184 -0.000000752 48 1 0.000000709 0.000000169 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000048 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= 9.09D-13 DEPred=-1.05D-11 R=-8.66D-02 Trust test=-8.66D-02 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.68546695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000027 0.000004 NO Predicted change in Energy=-1.257944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962511 7.976548 6.690074 2 9 0 -2.017274 10.804814 2.789893 3 9 0 2.371003 9.380263 -0.060165 4 8 0 1.086109 8.435266 4.457239 5 7 0 1.114049 11.201008 5.099610 6 7 0 2.097959 10.929535 5.983435 7 7 0 2.721446 12.601890 4.591101 8 7 0 -0.484289 7.381165 6.490653 9 7 0 3.759697 4.203470 11.983771 10 6 0 3.035336 11.794261 5.636911 11 6 0 1.504563 12.195383 4.278941 12 6 0 -0.112838 10.439033 5.104450 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348776 8.336837 4.372335 15 6 0 -1.355698 7.109378 3.451679 16 6 0 -1.468510 7.891455 5.803971 17 6 0 -2.181137 7.280759 8.049664 18 6 0 -0.860610 7.035202 7.770817 19 6 0 2.978836 4.687727 11.271185 20 6 0 0.126608 6.441839 8.683645 21 6 0 -0.106648 6.377011 10.065280 22 6 0 0.822401 5.801214 10.916233 23 6 0 2.016674 5.281583 10.396194 24 6 0 2.265184 5.349635 9.018686 25 6 0 1.326819 5.924801 8.175843 26 6 0 0.059174 9.650888 2.719801 27 6 0 1.176781 9.302214 1.959861 28 6 0 1.284505 9.731893 0.645651 29 6 0 0.311467 10.509838 0.036798 30 6 0 -0.808049 10.865461 0.782490 31 6 0 -0.913194 10.435055 2.095244 32 1 0 3.978313 11.847450 6.164126 33 1 0 0.877836 12.587122 3.489885 34 1 0 0.930477 8.013148 5.323458 35 1 0 -2.212018 8.965316 4.135456 36 1 0 -2.731230 7.072847 8.956073 37 1 0 -1.014830 6.796820 10.485654 38 1 0 0.635252 5.758210 11.983822 39 1 0 3.189876 4.949334 8.616841 40 1 0 1.514967 5.971781 7.109127 41 1 0 1.957074 8.698082 2.405421 42 1 0 0.430823 10.827304 -0.992945 43 1 0 -1.601441 11.471657 0.359184 44 1 0 -0.937893 11.093220 4.816804 45 1 0 -0.267775 10.114799 6.135103 46 1 0 -0.468150 6.498722 3.631728 47 1 0 -2.243995 6.499178 3.635061 48 1 0 -1.360452 7.415305 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646213 4.245678 4.790711 0.000000 5 N 5.435536 3.911131 5.614118 2.839498 0.000000 6 N 5.901510 5.210509 6.244989 3.094267 1.350156 7 N 7.622784 5.378597 5.668859 4.478058 2.191980 8 N 2.556528 5.269444 7.420398 2.777058 4.368168 9 N 9.351333 12.707420 13.182717 9.039074 10.166448 10 C 7.187367 5.883314 6.222973 4.058813 2.081342 11 C 6.600520 4.068695 5.244374 3.787528 1.347137 12 C 4.086400 3.019577 5.827839 2.423105 1.444258 13 C 4.035706 2.888186 4.881067 1.401872 2.498824 14 C 2.847079 3.006980 5.879843 2.438352 3.846806 15 C 3.717664 3.812071 5.601631 2.954920 5.055369 16 C 1.739097 4.227703 7.165647 2.938621 4.256628 17 C 1.715562 6.333325 9.534109 4.991322 5.910112 18 C 2.544038 6.352752 8.790160 4.090195 5.328093 19 C 8.191613 11.589313 12.279611 8.003520 9.164529 20 C 3.984008 7.639901 9.493463 4.770419 6.039042 21 C 4.701754 8.728528 10.848176 6.091733 7.029860 22 C 6.076024 9.956766 11.648566 6.980428 7.942037 23 C 6.766864 10.229107 11.236554 6.788435 7.994255 24 C 6.296976 9.321818 9.933917 5.631886 7.136024 25 C 4.981519 8.000371 8.992350 4.493149 6.111206 26 C 5.262799 2.376571 3.625742 2.356061 3.029707 27 C 6.423865 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030981 4.693091 29 C 7.835979 3.617952 2.350964 4.944109 5.172419 30 C 6.920048 2.344263 3.608636 4.795567 4.737571 31 C 5.599680 1.355821 4.067471 3.684480 3.704405 32 H 7.964643 6.958420 6.885656 4.787620 3.123314 33 H 6.800505 3.471062 5.011621 4.268145 2.137364 34 H 4.126055 4.785561 5.738250 0.976084 3.200978 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242865 10.613647 6.055391 6.833754 37 H 4.426246 8.734624 11.373317 6.590920 7.275883 38 H 6.774119 10.818153 12.696051 8.001209 8.788952 39 H 7.122382 9.764957 9.777224 5.820640 7.467489 40 H 4.923668 7.381783 7.984315 3.644885 5.616378 41 H 6.563625 4.514596 2.591490 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142123 43 H 7.358563 2.554592 4.508891 5.765124 5.469806 44 H 4.161954 2.314435 6.137413 3.360147 2.074142 45 H 3.484496 3.837617 6.773776 2.732958 2.039983 46 H 4.214177 4.653053 5.476691 2.616752 5.173927 47 H 3.468716 4.393656 6.576743 3.938782 5.960585 48 H 4.611235 3.474210 4.883680 3.353695 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414126 0.000000 9 N 9.165444 11.236680 7.634363 0.000000 10 C 1.321554 1.358127 5.708945 9.921061 0.000000 11 C 2.204493 1.320416 5.658966 11.327873 2.085245 12 C 2.429163 3.602034 3.377883 10.060012 3.468596 13 C 3.304729 4.413362 2.976943 10.026382 4.294693 14 C 4.604097 5.899597 2.479499 10.055604 5.724803 15 C 5.738565 6.934629 3.173103 10.363791 6.782665 16 C 4.688479 6.419890 1.304078 8.895241 5.961915 17 C 5.991121 8.019440 2.306489 7.761470 7.307850 18 C 5.207081 7.343687 1.378451 6.864030 6.510038 19 C 8.227783 10.359717 6.488553 1.162767 9.069237 20 C 5.596139 7.837622 2.462669 5.394484 6.811146 21 C 6.499787 8.758646 3.732144 4.832547 7.670014 22 C 7.229055 9.479603 4.877443 3.510004 8.287638 23 C 7.167873 9.369242 5.090806 2.592462 8.130401 24 C 6.354211 8.509223 4.251784 3.512689 7.318657 25 C 5.518031 7.705768 2.870709 4.835513 6.619348 26 C 4.054983 4.392934 4.434673 11.366151 4.686269 27 C 4.436878 4.494138 5.194003 11.538952 4.815103 28 C 5.530641 5.086085 6.543593 12.854688 5.677275 29 C 6.223358 5.561147 7.216236 13.942407 6.358496 30 C 5.958088 5.475221 6.695391 13.809964 6.260965 31 C 4.942629 4.912747 5.369342 12.587753 5.475558 32 H 2.100226 2.150186 6.322116 9.609708 1.081661 33 H 3.233278 2.147509 6.161330 12.277493 3.145338 34 H 3.209968 4.980007 1.939925 8.177890 4.338836 35 H 5.084199 6.145840 3.322881 10.951375 6.147522 36 H 6.857965 8.908141 3.349940 7.715725 8.158546 37 H 6.858481 9.077684 4.072218 5.636126 8.055344 38 H 8.055232 10.287880 5.836288 3.489896 9.081718 39 H 6.624946 8.659539 4.892235 3.495315 7.467054 40 H 5.117263 7.194052 2.523073 5.650477 6.195177 41 H 4.219172 4.538852 4.937980 10.732929 4.603422 42 H 7.173539 6.291080 8.289605 14.944957 7.188427 43 H 6.753640 6.154178 7.454869 14.720712 7.032650 44 H 3.256411 3.964567 4.097180 10.995518 4.117108 45 H 2.506689 4.183898 2.765150 9.239657 3.738894 46 H 5.634496 6.952883 2.992059 9.638438 6.658672 47 H 6.632909 7.925447 3.468266 10.536391 7.740584 48 H 6.093632 6.953548 4.180969 11.328259 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969399 2.523561 1.504088 2.481460 17 C 7.208069 4.788198 4.820250 3.915466 4.674632 18 C 6.664436 4.388023 4.275555 3.671817 4.348053 19 C 10.364837 8.981347 8.941567 8.924032 9.262681 20 C 7.375869 5.370804 5.290337 4.935095 5.478714 21 C 8.362486 6.411701 6.534270 6.147635 6.770244 22 C 9.241450 7.494056 7.602565 7.346155 7.885111 23 C 9.245737 7.690037 7.640429 7.546370 7.933474 24 C 8.361100 6.846767 6.609614 6.600959 6.870157 25 C 7.384960 5.646624 5.353172 5.238644 5.560292 26 C 3.315798 2.517402 1.524938 2.537701 2.999464 27 C 3.722364 3.583841 2.533580 3.623593 3.667084 28 C 4.395225 4.725833 3.809248 4.771638 4.660693 29 C 4.718084 5.085877 4.353233 5.125937 5.099410 30 C 4.397958 4.398237 3.851348 4.424174 4.640328 31 C 3.703084 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221577 6.626674 7.632717 33 H 1.081136 2.864008 3.581320 4.878673 5.915726 34 H 4.348756 2.649791 1.923947 2.490864 3.089815 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127600 5.746493 5.879535 4.951717 5.673779 37 H 8.603203 6.560233 6.823138 6.313148 7.049162 38 H 10.077603 8.354371 8.563937 8.277706 8.864931 39 H 8.611787 7.306272 6.952680 7.077455 7.211583 40 H 6.836905 5.159924 4.636908 4.613517 4.786624 41 H 3.993238 3.821021 2.723372 3.863663 3.820091 42 H 5.551336 6.133885 5.437069 6.177025 6.063771 43 H 5.053269 5.079350 4.700523 5.098659 5.352886 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030342 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453808 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248516 5.761995 10.309392 6.772738 27 C 4.874934 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883449 8.762108 29 C 6.579098 8.991443 8.559317 12.931484 9.557758 30 C 5.873346 8.218715 7.969339 12.748240 9.103310 31 C 4.531328 6.856558 6.616185 11.505545 7.773930 32 H 6.741476 7.896122 7.011018 8.851138 7.099594 33 H 5.736691 7.635862 7.223046 11.285534 8.081088 34 H 2.449661 4.201278 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332147 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829307 2.743814 2.729642 4.584179 2.162436 38 H 6.867831 5.072258 4.649486 2.673232 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595044 2.151185 41 H 4.892383 7.140804 6.284265 9.784105 6.917899 42 H 7.643608 10.058285 9.635941 13.949755 10.628322 43 H 6.517762 8.777423 8.669676 13.640836 9.878354 44 H 3.392249 5.150913 5.019929 9.901017 6.141740 45 H 2.548466 3.918965 3.537080 8.146958 4.487899 46 H 2.767501 4.802507 4.192123 8.574539 5.087125 47 H 2.691465 4.483698 4.393809 9.427073 5.577746 48 H 3.436175 5.707913 5.404759 10.243037 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043746 9.087575 9.047079 7.939976 6.727485 27 C 8.712166 9.622848 9.383102 8.162997 7.075865 28 C 10.095542 11.006755 10.743110 9.501245 8.437982 29 C 10.854747 11.865678 11.728574 10.541301 9.396678 30 C 10.334812 11.445424 11.470922 10.378055 9.144914 31 C 8.979962 10.114081 10.200401 9.159566 7.895172 32 H 7.863309 8.312598 8.054131 7.301022 6.793761 33 H 9.097830 10.059934 10.117557 9.212687 8.157592 34 H 5.122251 6.015269 5.862927 4.746626 3.557299 35 H 6.804023 8.074540 8.405270 7.547479 6.171939 36 H 2.933080 4.252949 5.274957 5.285597 4.288885 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265577 9.061636 8.690711 7.419050 6.433201 42 H 11.932239 12.932264 12.766457 11.558655 10.435709 43 H 11.063369 12.226211 12.334883 11.287911 10.022099 44 H 7.104935 8.264806 8.581036 7.804120 6.566934 45 H 5.426170 6.531057 6.836342 6.118637 4.925793 46 H 6.444850 7.430751 7.308473 6.149052 4.919378 47 H 6.777234 7.931293 8.083857 7.116008 5.805112 48 H 7.833633 8.935941 8.936124 7.822021 6.540080 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661088 5.657089 6.495056 7.264924 7.268808 33 H 3.143996 3.636064 4.050602 4.069361 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302311 8.318029 9.605195 10.031170 9.213577 37 H 8.343121 9.152557 10.522702 11.167997 10.523687 38 H 10.065133 10.645798 12.031867 12.861345 12.395038 39 H 8.165843 8.204602 9.489109 10.621750 10.600048 40 H 5.909429 6.141750 7.481182 8.488828 8.328916 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323527 3.655202 4.737283 5.442460 5.225141 47 H 4.009435 4.729166 5.642458 5.963495 5.409577 48 H 2.667161 3.192812 3.930581 4.238957 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969698 4.928083 0.000000 35 H 2.830114 7.123370 4.804315 3.491884 0.000000 36 H 7.853705 8.695388 8.562231 5.242915 5.204745 37 H 9.145822 8.313600 9.276344 5.649065 6.816205 38 H 11.047830 9.062217 10.901370 7.037922 8.943675 39 H 9.458306 7.363521 9.485094 5.033707 8.086494 40 H 7.138334 6.440853 7.567535 2.774422 5.629777 41 H 3.369232 5.303941 4.179168 3.168277 4.521699 42 H 3.390745 8.052891 4.836584 6.932970 6.062351 43 H 2.135914 8.060535 4.146368 6.558652 4.573268 44 H 2.800121 5.152982 2.699876 3.637904 2.572082 45 H 4.103608 4.586086 3.797629 2.551767 3.016618 46 H 4.248949 7.402227 6.237020 2.666758 3.062500 47 H 4.430937 8.585878 6.843243 3.901290 2.516596 48 H 3.068133 7.892714 5.739310 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315565 0.000000 38 H 4.714736 2.458859 0.000000 39 H 6.299515 4.958348 4.303132 0.000000 40 H 4.759595 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816868 10.106227 7.358984 5.454633 42 H 11.094029 12.251242 13.933197 11.597883 9.507631 43 H 9.722780 11.168868 13.144523 11.562280 9.247830 44 H 6.042599 7.113426 9.072115 8.320222 6.123757 45 H 4.824931 5.522171 7.348662 6.693011 4.614270 46 H 5.813760 6.882152 8.457147 6.374411 4.037663 47 H 5.373980 6.966352 8.862331 7.533067 5.145588 48 H 6.703992 8.113984 9.926099 8.087183 5.701106 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496101 6.397841 6.060031 4.768068 4.402619 47 H 4.898589 6.877919 5.989140 4.920126 4.819583 48 H 3.556895 5.136199 4.548392 4.419694 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717758372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000016 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 0.000000020 -0.000000808 -0.000000611 2 9 0.000000073 -0.000000029 -0.000000040 3 9 0.000000808 0.000001219 0.000000462 4 8 0.000000265 0.000000265 0.000000091 5 7 -0.000000480 0.000000079 0.000000298 6 7 -0.000000478 0.000000379 0.000000947 7 7 -0.000000587 0.000000448 0.000001002 8 7 0.000000044 -0.000000246 -0.000000497 9 7 -0.000000326 -0.000000391 -0.000000090 10 6 -0.000000534 0.000000445 0.000000841 11 6 -0.000000456 0.000000612 0.000000954 12 6 -0.000000270 -0.000000215 0.000000104 13 6 0.000000008 0.000000251 0.000000055 14 6 0.000000200 -0.000000155 -0.000000291 15 6 0.000000582 0.000000001 -0.000000485 16 6 -0.000000055 -0.000000308 -0.000000607 17 6 -0.000000301 -0.000000805 -0.000000659 18 6 -0.000000257 -0.000000661 -0.000000122 19 6 -0.000000273 -0.000000479 -0.000000120 20 6 -0.000000167 -0.000000542 -0.000000294 21 6 -0.000000406 -0.000000772 -0.000000434 22 6 -0.000000411 -0.000000758 -0.000000338 23 6 -0.000000312 -0.000000430 -0.000000199 24 6 -0.000000042 -0.000000218 -0.000000213 25 6 0.000000051 -0.000000291 -0.000000204 26 6 0.000000260 0.000000363 0.000000125 27 6 0.000000474 0.000000694 0.000000251 28 6 0.000000562 0.000000938 0.000000371 29 6 0.000000587 0.000000830 0.000000284 30 6 0.000000376 0.000000519 0.000000171 31 6 0.000000171 0.000000337 0.000000104 32 1 -0.000000732 0.000000535 0.000001125 33 1 -0.000000395 0.000000405 0.000000744 34 1 0.000000124 0.000000100 0.000000088 35 1 0.000000153 -0.000000258 -0.000000361 36 1 -0.000000270 -0.000001098 -0.000000770 37 1 -0.000000521 -0.000000994 -0.000000497 38 1 -0.000000592 -0.000000944 -0.000000375 39 1 0.000000109 -0.000000009 -0.000000061 40 1 0.000000169 -0.000000055 -0.000000257 41 1 0.000000496 0.000000768 0.000000304 42 1 0.000000687 0.000001017 0.000000378 43 1 0.000000333 0.000000443 0.000000141 44 1 -0.000000356 -0.000000114 0.000000161 45 1 -0.000000416 -0.000000204 0.000000191 46 1 0.000000683 0.000000132 -0.000000460 47 1 0.000000681 -0.000000171 -0.000000755 48 1 0.000000723 0.000000175 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000049 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 2.00D-11 DEPred=-1.26D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.90006070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13989 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24154 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00001 0.00001 -0.00410 D11 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10996 D13 0.04028 -0.00000 0.00000 -0.00000 -0.00000 0.04028 D14 -1.57991 -0.00000 0.00000 0.00001 0.00001 -1.57991 D15 2.55659 -0.00000 0.00000 0.00001 0.00001 2.55660 D16 0.51625 0.00000 0.00000 0.00001 0.00001 0.51626 D17 1.52252 0.00000 0.00000 0.00001 0.00001 1.52253 D18 -0.62416 0.00000 0.00000 0.00001 0.00001 -0.62415 D19 -2.66450 0.00000 0.00000 0.00001 0.00001 -2.66449 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D21 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D22 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D25 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 -0.00000 0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12407 -0.00000 0.00000 -0.00001 -0.00001 -3.12408 D28 0.01324 -0.00000 0.00000 0.00000 0.00000 0.01324 D29 3.13949 0.00000 0.00000 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-0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.800004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962502 7.976563 6.690076 2 9 0 -2.017277 10.804801 2.789888 3 9 0 2.371017 9.380281 -0.060157 4 8 0 1.086114 8.435272 4.457242 5 7 0 1.114035 11.201017 5.099612 6 7 0 2.097949 10.929547 5.983434 7 7 0 2.721419 12.601915 4.591108 8 7 0 -0.484287 7.381155 6.490649 9 7 0 3.759686 4.203442 11.983766 10 6 0 3.035318 11.794282 5.636911 11 6 0 1.504536 12.195402 4.278951 12 6 0 -0.112847 10.439031 5.104449 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348770 8.336828 4.372331 15 6 0 -1.355680 7.109368 3.451678 16 6 0 -1.468506 7.891450 5.803967 17 6 0 -2.181129 7.280776 8.049668 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978828 4.687705 11.271181 20 6 0 0.126611 6.441837 8.683644 21 6 0 -0.106621 6.377060 10.065286 22 6 0 0.822425 5.801256 10.916238 23 6 0 2.016669 5.281568 10.396191 24 6 0 2.265155 5.349569 9.018676 25 6 0 1.326794 5.924743 8.175834 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176789 9.302223 1.959865 28 6 0 1.284514 9.731903 0.645655 29 6 0 0.311473 10.509841 0.036799 30 6 0 -0.808048 10.865456 0.782489 31 6 0 -0.913193 10.435050 2.095242 32 1 0 3.978297 11.847475 6.164123 33 1 0 0.877804 12.587142 3.489900 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965302 4.135446 36 1 0 -2.731219 7.072871 8.956080 37 1 0 -1.014779 6.796916 10.485663 38 1 0 0.635296 5.758292 11.983832 39 1 0 3.189826 4.949224 8.616825 40 1 0 1.514922 5.971685 7.109113 41 1 0 1.957085 8.698096 2.405427 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601443 11.471648 0.359181 44 1 0 -0.937905 11.093212 4.816801 45 1 0 -0.267783 10.114797 6.135103 46 1 0 -0.468129 6.498717 3.631733 47 1 0 -2.243974 6.499163 3.635056 48 1 0 -1.360429 7.415292 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790712 0.000000 5 N 5.435515 3.911129 5.614117 2.839501 0.000000 6 N 5.901493 5.210507 6.244981 3.094265 1.350156 7 N 7.622762 5.378592 5.668861 4.478064 2.191980 8 N 2.556528 5.269444 7.420399 2.777060 4.368175 9 N 9.351332 12.707424 13.182721 9.039077 10.166469 10 C 7.187349 5.883310 6.222964 4.058813 2.081342 11 C 6.600497 4.068692 5.244383 3.787538 1.347137 12 C 4.086379 3.019576 5.827838 2.423105 1.444259 13 C 4.035698 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717678 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333316 9.534109 4.991319 5.910095 18 C 2.544038 6.352748 8.790161 4.090194 5.328089 19 C 8.191612 11.589317 12.279615 8.003523 9.164548 20 C 3.984007 7.639900 9.493465 4.770419 6.039046 21 C 4.701756 8.728511 10.848162 6.091716 7.029827 22 C 6.076025 9.956753 11.648554 6.980415 7.942014 23 C 6.766863 10.229109 11.236557 6.788438 7.994271 24 C 6.296973 9.321834 9.933935 5.631907 7.136076 25 C 4.981516 8.000387 8.992369 4.493173 6.111258 26 C 5.262794 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920041 2.344263 3.608636 4.795567 4.737569 31 C 5.599672 1.355821 4.067471 3.684480 3.704403 32 H 7.964627 6.958416 6.885642 4.787619 3.123314 33 H 6.800479 3.471060 5.011642 4.268158 2.137364 34 H 4.126052 4.785561 5.738251 0.976084 3.200983 35 H 2.840241 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242855 10.613647 6.055387 6.833733 37 H 4.426248 8.734592 11.373290 6.590889 7.275816 38 H 6.774122 10.818133 12.696031 8.001188 8.788909 39 H 7.122379 9.764984 9.777257 5.820675 7.467571 40 H 4.923662 7.381812 7.984351 3.644935 5.616468 41 H 6.563625 4.514596 2.591490 2.244463 3.772795 42 H 8.869624 4.505946 2.593898 5.987968 6.142121 43 H 7.358555 2.554592 4.508891 5.765124 5.469803 44 H 4.161929 2.314434 6.137412 3.360147 2.074141 45 H 3.484473 3.837616 6.773776 2.732958 2.039984 46 H 4.214189 4.653056 5.476698 2.616751 5.173929 47 H 3.468738 4.393657 6.576746 3.938781 5.960585 48 H 4.611248 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414136 0.000000 9 N 9.165470 11.236713 7.634363 0.000000 10 C 1.321554 1.358127 5.708956 9.921095 0.000000 11 C 2.204493 1.320416 5.658975 11.327899 2.085245 12 C 2.429163 3.602034 3.377887 10.060023 3.468597 13 C 3.304727 4.413364 2.976945 10.026387 4.294692 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173096 10.363778 6.782664 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991107 8.019423 2.306489 7.761468 7.307836 18 C 5.207081 7.343686 1.378452 6.864030 6.510038 19 C 8.227808 10.359747 6.488553 1.162767 9.069268 20 C 5.596146 7.837630 2.462670 5.394483 6.811155 21 C 6.499753 8.758610 3.732140 4.832547 7.669979 22 C 7.229031 9.479579 4.877440 3.510004 8.287614 23 C 7.167894 9.369265 5.090806 2.592462 8.130426 24 C 6.354275 8.509292 4.251787 3.512689 7.318730 25 C 5.518095 7.705833 2.870714 4.835513 6.619417 26 C 4.054979 4.392935 4.434674 11.366155 4.686265 27 C 4.436871 4.494140 5.194004 11.538956 4.815097 28 C 5.530633 5.086085 6.543594 12.854692 5.677267 29 C 6.223352 5.561146 7.216237 13.942411 6.358488 30 C 5.958083 5.475218 6.695391 13.809968 6.260958 31 C 4.942625 4.912745 5.369342 12.587757 5.475553 32 H 2.100226 2.150186 6.322127 9.609748 1.081661 33 H 3.233278 2.147509 6.161338 12.277517 3.145338 34 H 3.209971 4.980016 1.939928 8.177893 4.338841 35 H 5.084201 6.145840 3.322882 10.951376 6.147523 36 H 6.857947 8.908118 3.349940 7.715721 8.158527 37 H 6.858410 9.077608 4.072211 5.636128 8.055269 38 H 8.055185 10.287830 5.836284 3.489896 9.081667 39 H 6.625045 8.659647 4.892241 3.495314 7.467167 40 H 5.117370 7.194160 2.523081 5.650477 6.195290 41 H 4.219164 4.538856 4.937982 10.732933 4.603416 42 H 7.173532 6.291077 8.289605 14.944961 7.188419 43 H 6.753635 6.154173 7.454868 14.720716 7.032644 44 H 3.256413 3.964565 4.097182 10.995530 4.117109 45 H 2.506693 4.183898 2.765156 9.239669 3.738896 46 H 5.634493 6.952888 2.992049 9.638421 6.658671 47 H 6.632909 7.925449 3.468259 10.536376 7.740584 48 H 6.093628 6.953549 4.180962 11.328246 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481460 17 C 7.208050 4.788182 4.820243 3.915466 4.674640 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364861 8.981358 8.941571 8.924031 9.262669 20 C 7.375874 5.370804 5.290337 4.935094 5.478709 21 C 8.362452 6.411673 6.534253 6.147630 6.770246 22 C 9.241426 7.494036 7.602552 7.346151 7.885110 23 C 9.245756 7.690045 7.640432 7.546369 7.933464 24 C 8.361158 6.846801 6.609634 6.600961 6.870139 25 C 7.385016 5.646660 5.353194 5.238648 5.560274 26 C 3.315804 2.517401 1.524938 2.537701 2.999466 27 C 3.722373 3.583840 2.533580 3.623594 3.667086 28 C 4.395233 4.725833 3.809248 4.771639 4.660695 29 C 4.718089 5.085876 4.353233 5.125937 5.099413 30 C 4.397959 4.398237 3.851348 4.424173 4.640331 31 C 3.703085 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454669 5.221575 6.626674 7.632714 33 H 1.081136 2.864008 3.581328 4.878677 5.915735 34 H 4.348766 2.649793 1.923948 2.490865 3.089811 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127576 5.746475 5.879528 4.951718 5.673789 37 H 8.603132 6.560179 6.823106 6.313138 7.049169 38 H 10.077557 8.354336 8.563916 8.277699 8.864933 39 H 8.611879 7.306327 6.952713 7.077460 7.211559 40 H 6.837001 5.159989 4.636950 4.613524 4.786596 41 H 3.993249 3.821020 2.723372 3.863665 3.820093 42 H 5.551341 6.133884 5.437069 6.177025 6.063774 43 H 5.053268 5.079349 4.700523 5.098658 5.352889 44 H 2.733062 1.091520 2.188688 2.822059 4.231916 45 H 3.303836 1.091504 2.178040 2.727099 4.173355 46 H 6.063211 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880301 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612663 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309396 6.772738 27 C 4.874935 7.242070 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218710 7.969337 12.748243 9.103310 31 C 4.531326 6.856552 6.616182 11.505549 7.773930 32 H 6.741477 7.896110 7.011019 8.851174 7.099605 33 H 5.736689 7.635842 7.223042 11.285555 8.081092 34 H 2.449662 4.201275 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867829 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140804 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640840 9.878352 44 H 3.392243 5.150894 5.019922 9.901027 6.141739 45 H 2.548462 3.918945 3.537074 8.146969 4.487900 46 H 2.767501 4.802514 4.192120 8.574523 5.087117 47 H 2.691466 4.483712 4.393810 9.427059 5.577741 48 H 3.436175 5.707920 5.404758 10.243025 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043730 9.087563 9.047082 7.939995 6.727504 27 C 8.712151 9.622836 9.383105 8.163016 7.075885 28 C 10.095528 11.006743 10.743113 9.501263 8.438001 29 C 10.854733 11.865666 11.728577 10.541318 9.396695 30 C 10.334797 11.445411 11.470924 10.378072 9.144930 31 C 8.979947 10.114069 10.200403 9.159583 7.895189 32 H 7.863273 8.312574 8.054161 7.301103 6.793836 33 H 9.097797 10.059912 10.117573 9.212740 8.157643 34 H 5.122235 6.015257 5.862929 4.746645 3.557323 35 H 6.804019 8.074537 8.405271 7.547484 6.171944 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265563 9.061625 8.690715 7.419071 6.433223 42 H 11.932225 12.932252 12.766459 11.558672 10.435726 43 H 11.063353 12.226199 12.334885 11.287926 10.022115 44 H 7.104908 8.264786 8.581043 7.804152 6.566966 45 H 5.426139 6.531037 6.836351 6.118674 4.925832 46 H 6.444850 7.430747 7.308459 6.149028 4.919355 47 H 6.777244 7.931298 8.083846 7.115981 5.805084 48 H 7.833633 8.935938 8.936113 7.822004 6.540065 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657079 6.495044 7.264913 7.268800 33 H 3.144008 3.636082 4.050621 4.069375 3.624414 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318027 9.605193 10.031167 9.213571 37 H 8.343090 9.152528 10.522674 11.167968 10.523657 38 H 10.065112 10.645777 12.031846 12.861324 12.395017 39 H 8.165875 8.204636 9.489141 10.621781 10.600077 40 H 5.909466 6.141789 7.481218 8.488861 8.328947 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436906 4.969702 4.928095 0.000000 35 H 2.830112 7.123371 4.804315 3.491885 0.000000 36 H 7.853698 8.695371 8.562206 5.242911 5.204746 37 H 9.145792 8.313523 9.276276 5.649036 6.816196 38 H 11.047809 9.062163 10.901325 7.037902 8.943670 39 H 9.458335 7.363647 9.485178 5.033739 8.086502 40 H 7.138366 6.440973 7.567622 2.774474 5.629786 41 H 3.369232 5.303931 4.179187 3.168277 4.521699 42 H 3.390745 8.052879 4.836598 6.932971 6.062349 43 H 2.135914 8.060527 4.146371 6.558652 4.573265 44 H 2.800120 5.152983 2.699869 3.637906 2.572082 45 H 4.103607 4.586089 3.797626 2.551769 3.016621 46 H 4.248953 7.402224 6.237033 2.666752 3.062500 47 H 4.430938 8.585877 6.843249 3.901287 2.516596 48 H 3.068136 7.892708 5.739321 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816841 10.106207 7.359019 5.454676 42 H 11.094026 12.251214 13.933177 11.597913 9.507662 43 H 9.722773 11.168838 13.144502 11.562308 9.247859 44 H 6.042578 7.113373 9.072081 8.320273 6.123814 45 H 4.824909 5.522111 7.348627 6.693068 4.614338 46 H 5.813769 6.882159 8.457147 6.374379 4.037626 47 H 5.373998 6.966376 8.862344 7.533028 5.145542 48 H 6.704002 8.113989 9.926098 8.087161 5.701083 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496107 6.397848 6.060036 4.768067 4.402617 47 H 4.898591 6.877920 5.989141 4.920125 4.819583 48 H 3.556894 5.136202 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715904828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000018 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2574. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1442 953. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2574. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000104 -0.000000796 -0.000000616 2 9 0.000000011 0.000000015 -0.000000051 3 9 0.000000751 0.000001230 0.000000506 4 8 0.000000134 0.000000357 0.000000101 5 7 -0.000000458 0.000000321 0.000000842 6 7 -0.000000514 0.000000025 0.000000421 7 7 -0.000000589 0.000000615 0.000001174 8 7 0.000000130 -0.000000359 -0.000000294 9 7 -0.000000363 -0.000000400 -0.000000107 10 6 -0.000000689 0.000000586 0.000001006 11 6 -0.000000338 0.000000193 0.000000509 12 6 -0.000000285 0.000000185 0.000000321 13 6 0.000000175 -0.000000062 0.000000014 14 6 0.000000237 -0.000000133 -0.000000313 15 6 0.000000576 0.000000043 -0.000000516 16 6 0.000000006 -0.000000384 -0.000000283 17 6 -0.000000255 -0.000000860 -0.000000621 18 6 -0.000000113 -0.000000501 -0.000000562 19 6 -0.000000305 -0.000000387 -0.000000165 20 6 -0.000000159 -0.000000538 -0.000000406 21 6 -0.000000393 -0.000000827 -0.000000314 22 6 -0.000000477 -0.000000756 -0.000000347 23 6 -0.000000209 -0.000000506 -0.000000237 24 6 0.000000009 -0.000000226 -0.000000078 25 6 -0.000000007 -0.000000202 -0.000000285 26 6 0.000000264 0.000000402 0.000000128 27 6 0.000000441 0.000000697 0.000000275 28 6 0.000000646 0.000000912 0.000000290 29 6 0.000000544 0.000000838 0.000000345 30 6 0.000000373 0.000000522 0.000000186 31 6 0.000000280 0.000000278 0.000000037 32 1 -0.000000726 0.000000537 0.000001142 33 1 -0.000000412 0.000000402 0.000000699 34 1 0.000000094 0.000000135 -0.000000018 35 1 0.000000159 -0.000000245 -0.000000358 36 1 -0.000000380 -0.000001072 -0.000000750 37 1 -0.000000553 -0.000001044 -0.000000499 38 1 -0.000000624 -0.000000962 -0.000000389 39 1 0.000000096 0.000000034 -0.000000091 40 1 0.000000190 -0.000000048 -0.000000185 41 1 0.000000485 0.000000753 0.000000312 42 1 0.000000679 0.000001024 0.000000373 43 1 0.000000348 0.000000447 0.000000116 44 1 -0.000000363 -0.000000133 0.000000220 45 1 -0.000000382 -0.000000235 0.000000131 46 1 0.000000681 0.000000138 -0.000000439 47 1 0.000000680 -0.000000180 -0.000000754 48 1 0.000000711 0.000000167 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000487 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 0.000000037 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -3.18D-11 DEPred=-1.80D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.93754905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-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 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.405877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976554 6.690075 2 9 0 -2.017276 10.804809 2.789890 3 9 0 2.371010 9.380270 -0.060161 4 8 0 1.086110 8.435268 4.457241 5 7 0 1.114044 11.201011 5.099610 6 7 0 2.097954 10.929540 5.983434 7 7 0 2.721436 12.601899 4.591104 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759694 4.203460 11.983768 10 6 0 3.035328 11.794270 5.636912 11 6 0 1.504554 12.195388 4.278943 12 6 0 -0.112842 10.439032 5.104450 13 6 0 -0.055272 9.197290 4.171210 14 6 0 -1.348774 8.336833 4.372334 15 6 0 -1.355692 7.109375 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280766 8.049666 18 6 0 -0.860609 7.035202 7.770817 19 6 0 2.978833 4.687719 11.271183 20 6 0 0.126609 6.441838 8.683644 21 6 0 -0.106638 6.377029 10.065282 22 6 0 0.822411 5.801230 10.916235 23 6 0 2.016673 5.281578 10.396192 24 6 0 2.265173 5.349610 9.018682 25 6 0 1.326809 5.924779 8.175839 26 6 0 0.059175 9.650888 2.719801 27 6 0 1.176784 9.302218 1.959863 28 6 0 1.284509 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036799 30 6 0 -0.808048 10.865459 0.782489 31 6 0 -0.913194 10.435053 2.095243 32 1 0 3.978306 11.847461 6.164127 33 1 0 0.877826 12.587126 3.489887 34 1 0 0.930479 8.013148 5.323459 35 1 0 -2.212017 8.965311 4.135452 36 1 0 -2.731226 7.072857 8.956076 37 1 0 -1.014810 6.796856 10.485658 38 1 0 0.635270 5.758241 11.983825 39 1 0 3.189857 4.949292 8.616834 40 1 0 1.514949 5.971744 7.109121 41 1 0 1.957078 8.698088 2.405424 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601441 11.471654 0.359182 44 1 0 -0.937898 11.093217 4.816803 45 1 0 -0.267778 10.114799 6.135103 46 1 0 -0.468143 6.498720 3.631730 47 1 0 -2.243987 6.499172 3.635059 48 1 0 -1.360444 7.415300 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435528 3.911131 5.614116 2.839499 0.000000 6 N 5.901503 5.210509 6.244985 3.094267 1.350156 7 N 7.622776 5.378596 5.668858 4.478060 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707422 13.182717 9.039074 10.166455 10 C 7.187360 5.883313 6.222969 4.058814 2.081342 11 C 6.600512 4.068694 5.244373 3.787530 1.347138 12 C 4.086392 3.019577 5.827838 2.423105 1.444258 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812072 5.601633 2.954919 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256627 17 C 1.715562 6.333322 9.534109 4.991321 5.910106 18 C 2.544038 6.352751 8.790160 4.090194 5.328091 19 C 8.191613 11.589315 12.279611 8.003520 9.164536 20 C 3.984008 7.639901 9.493463 4.770419 6.039044 21 C 4.701755 8.728522 10.848170 6.091726 7.029848 22 C 6.076025 9.956762 11.648560 6.980423 7.942028 23 C 6.766863 10.229108 11.236554 6.788435 7.994261 24 C 6.296975 9.321824 9.933922 5.631893 7.136043 25 C 4.981518 8.000378 8.992356 4.493158 6.111225 26 C 5.262797 2.376571 3.625742 2.356061 3.029706 27 C 6.423864 3.626120 2.347927 2.645131 3.669791 28 C 7.592985 4.080524 1.342497 4.030981 4.693090 29 C 7.835978 3.617952 2.350964 4.944109 5.172418 30 C 6.920046 2.344263 3.608636 4.795567 4.737570 31 C 5.599677 1.355821 4.067471 3.684480 3.704404 32 H 7.964636 6.958419 6.885651 4.787621 3.123314 33 H 6.800495 3.471061 5.011623 4.268147 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613647 6.055390 6.833746 37 H 4.426247 8.734613 11.373306 6.590908 7.275857 38 H 6.774121 10.818146 12.696042 8.001200 8.788935 39 H 7.122381 9.764967 9.777235 5.820653 7.467520 40 H 4.923666 7.381794 7.984328 3.644904 5.616412 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505945 2.593898 5.987967 6.142121 43 H 7.358561 2.554592 4.508891 5.765124 5.469805 44 H 4.161944 2.314436 6.137413 3.360147 2.074141 45 H 3.484487 3.837618 6.773775 2.732958 2.039984 46 H 4.214182 4.653053 5.476694 2.616752 5.173928 47 H 3.468725 4.393656 6.576745 3.938782 5.960585 48 H 4.611240 3.474211 4.883681 3.353693 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414130 0.000000 9 N 9.165453 11.236692 7.634363 0.000000 10 C 1.321554 1.358127 5.708950 9.921073 0.000000 11 C 2.204493 1.320416 5.658969 11.327882 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468596 13 C 3.304728 4.413363 2.976943 10.026383 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738565 6.934630 3.173100 10.363786 6.782665 16 C 4.688480 6.419890 1.304078 8.895240 5.961916 17 C 5.991116 8.019433 2.306489 7.761469 7.307844 18 C 5.207081 7.343686 1.378451 6.864030 6.510038 19 C 8.227792 10.359728 6.488553 1.162767 9.069248 20 C 5.596142 7.837625 2.462670 5.394484 6.811149 21 C 6.499774 8.758632 3.732143 4.832547 7.670001 22 C 7.229045 9.479593 4.877442 3.510004 8.287629 23 C 7.167881 9.369250 5.090806 2.592462 8.130410 24 C 6.354236 8.509249 4.251785 3.512689 7.318685 25 C 5.518055 7.705793 2.870711 4.835513 6.619374 26 C 4.054982 4.392934 4.434673 11.366152 4.686268 27 C 4.436875 4.494138 5.194003 11.538952 4.815101 28 C 5.530638 5.086084 6.543593 12.854688 5.677271 29 C 6.223355 5.561146 7.216237 13.942408 6.358493 30 C 5.958086 5.475219 6.695392 13.809965 6.260962 31 C 4.942627 4.912746 5.369342 12.587754 5.475556 32 H 2.100226 2.150186 6.322120 9.609723 1.081661 33 H 3.233278 2.147509 6.161333 12.277501 3.145338 34 H 3.209970 4.980011 1.939926 8.177891 4.338840 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857958 8.908132 3.349940 7.715724 8.158538 37 H 6.858454 9.077655 4.072216 5.636127 8.055315 38 H 8.055214 10.287861 5.836286 3.489895 9.081698 39 H 6.624984 8.659579 4.892237 3.495314 7.467097 40 H 5.117304 7.194093 2.523076 5.650477 6.195221 41 H 4.219168 4.538852 4.937980 10.732929 4.603420 42 H 7.173536 6.291077 8.289605 14.944957 7.188423 43 H 6.753638 6.154176 7.454869 14.720713 7.032648 44 H 3.256412 3.964566 4.097181 10.995522 4.117108 45 H 2.506690 4.183898 2.765152 9.239660 3.738894 46 H 5.634495 6.952885 2.992055 9.638432 6.658672 47 H 6.632909 7.925448 3.468263 10.536386 7.740585 48 H 6.093631 6.953548 4.180966 11.328254 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788192 4.820247 3.915466 4.674636 18 C 6.664435 4.388021 4.275554 3.671817 4.348053 19 C 10.364845 8.981350 8.941568 8.924032 9.262676 20 C 7.375870 5.370804 5.290337 4.935095 5.478712 21 C 8.362473 6.411690 6.534264 6.147634 6.770245 22 C 9.241441 7.494048 7.602560 7.346154 7.885111 23 C 9.245744 7.690039 7.640429 7.546369 7.933470 24 C 8.361121 6.846779 6.609621 6.600960 6.870150 25 C 7.384980 5.646637 5.353180 5.238645 5.560285 26 C 3.315799 2.517402 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395224 4.725833 3.809248 4.771639 4.660694 29 C 4.718083 5.085876 4.353233 5.125937 5.099411 30 C 4.397957 4.398237 3.851349 4.424174 4.640329 31 C 3.703083 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221577 6.626674 7.632717 33 H 1.081136 2.864008 3.581321 4.878673 5.915727 34 H 4.348759 2.649792 1.923947 2.490864 3.089813 35 H 4.926143 2.741778 2.169481 1.093748 2.155305 36 H 8.127591 5.746486 5.879532 4.951717 5.673783 37 H 8.603177 6.560213 6.823126 6.313144 7.049165 38 H 10.077586 8.354357 8.563928 8.277703 8.864932 39 H 8.611821 7.306292 6.952692 7.077456 7.211574 40 H 6.836941 5.159949 4.636924 4.613519 4.786613 41 H 3.993239 3.821020 2.723372 3.863664 3.820092 42 H 5.551335 6.133884 5.437070 6.177025 6.063772 43 H 5.053268 5.079350 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188689 2.822060 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160213 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914648 11.883449 8.762108 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531328 6.856556 6.616184 11.505546 7.773930 32 H 6.741476 7.896117 7.011018 8.851151 7.099598 33 H 5.736690 7.635855 7.223045 11.285541 8.081090 34 H 2.449661 4.201277 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332147 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392247 5.150905 5.019926 9.901020 6.141739 45 H 2.548464 3.918957 3.537078 8.146962 4.487899 46 H 2.767501 4.802510 4.192122 8.574533 5.087122 47 H 2.691465 4.483703 4.393809 9.427068 5.577744 48 H 3.436175 5.707916 5.404758 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087570 9.047080 7.939983 6.727491 27 C 8.712160 9.622843 9.383102 8.163003 7.075872 28 C 10.095536 11.006750 10.743110 9.501251 8.437988 29 C 10.854742 11.865673 11.728575 10.541307 9.396684 30 C 10.334806 11.445419 11.470922 10.378061 9.144920 31 C 8.979957 10.114077 10.200401 9.159572 7.895178 32 H 7.863295 8.312588 8.054142 7.301053 6.793790 33 H 9.097818 10.059926 10.117562 9.212706 8.157610 34 H 5.122244 6.015264 5.862927 4.746632 3.557308 35 H 6.804022 8.074539 8.405270 7.547480 6.171941 36 H 2.933084 4.252951 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061631 8.690711 7.419057 6.433208 42 H 11.932234 12.932259 12.766457 11.558660 10.435714 43 H 11.063363 12.226206 12.334883 11.287916 10.022105 44 H 7.104925 8.264798 8.581038 7.804132 6.566946 45 H 5.426158 6.531049 6.836345 6.118651 4.925807 46 H 6.444850 7.430750 7.308467 6.149043 4.919369 47 H 6.777238 7.931295 8.083853 7.115997 5.805101 48 H 7.833633 8.935940 8.936119 7.822015 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657086 6.495052 7.264920 7.268805 33 H 3.143997 3.636066 4.050604 4.069361 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343109 9.152546 10.522691 11.167986 10.523676 38 H 10.065125 10.645789 12.031858 12.861336 12.395030 39 H 8.165854 8.204614 9.489120 10.621761 10.600058 40 H 5.909442 6.141764 7.481195 8.488840 8.328927 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969701 4.928086 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853702 8.695381 8.562222 5.242913 5.204745 37 H 9.145811 8.313570 9.276319 5.649054 6.816202 38 H 11.047822 9.062195 10.901353 7.037914 8.943674 39 H 9.458316 7.363570 9.485124 5.033719 8.086497 40 H 7.138346 6.440900 7.567566 2.774441 5.629780 41 H 3.369232 5.303938 4.179171 3.168276 4.521699 42 H 3.390745 8.052887 4.836585 6.932970 6.062351 43 H 2.135914 8.060533 4.146367 6.558652 4.573267 44 H 2.800122 5.152982 2.699875 3.637905 2.572082 45 H 4.103608 4.586086 3.797628 2.551768 3.016620 46 H 4.248950 7.402228 6.237022 2.666755 3.062500 47 H 4.430937 8.585879 6.843243 3.901288 2.516596 48 H 3.068134 7.892713 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816857 10.106218 7.358996 5.454648 42 H 11.094028 12.251232 13.933189 11.597893 9.507642 43 H 9.722778 11.168857 13.144515 11.562290 9.247841 44 H 6.042591 7.113406 9.072102 8.320241 6.123778 45 H 4.824922 5.522148 7.348648 6.693032 4.614296 46 H 5.813763 6.882155 8.457147 6.374398 4.037649 47 H 5.373987 6.966362 8.862336 7.533052 5.145570 48 H 6.703996 8.113986 9.926099 8.087174 5.701097 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081199 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402619 47 H 4.898590 6.877920 5.989141 4.920126 4.819583 48 H 3.556895 5.136201 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717427499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 2234. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000000766 -0.000000662 2 9 0.000000096 -0.000000032 -0.000000046 3 9 0.000000816 0.000001213 0.000000456 4 8 0.000000255 0.000000261 0.000000107 5 7 -0.000000370 0.000000093 0.000000238 6 7 -0.000000537 0.000000419 0.000000948 7 7 -0.000000570 0.000000434 0.000000869 8 7 -0.000000013 -0.000000286 -0.000000311 9 7 -0.000000279 -0.000000426 -0.000000046 10 6 -0.000000523 0.000000392 0.000000956 11 6 -0.000000602 0.000000643 0.000001000 12 6 -0.000000288 -0.000000199 0.000000101 13 6 0.000000018 0.000000234 0.000000059 14 6 0.000000209 -0.000000151 -0.000000315 15 6 0.000000595 -0.000000011 -0.000000493 16 6 0.000000011 -0.000000346 -0.000000519 17 6 -0.000000133 -0.000000835 -0.000000683 18 6 -0.000000144 -0.000000662 -0.000000231 19 6 -0.000000358 -0.000000421 -0.000000191 20 6 -0.000000170 -0.000000523 -0.000000394 21 6 -0.000000397 -0.000000774 -0.000000485 22 6 -0.000000396 -0.000000760 -0.000000324 23 6 -0.000000276 -0.000000446 -0.000000216 24 6 -0.000000082 -0.000000196 -0.000000221 25 6 0.000000005 -0.000000271 -0.000000174 26 6 0.000000258 0.000000362 0.000000125 27 6 0.000000467 0.000000696 0.000000267 28 6 0.000000563 0.000000933 0.000000384 29 6 0.000000591 0.000000828 0.000000274 30 6 0.000000366 0.000000527 0.000000177 31 6 0.000000160 0.000000323 0.000000129 32 1 -0.000000692 0.000000539 0.000001138 33 1 -0.000000364 0.000000396 0.000000781 34 1 0.000000117 0.000000117 0.000000061 35 1 0.000000139 -0.000000243 -0.000000370 36 1 -0.000000312 -0.000001099 -0.000000738 37 1 -0.000000539 -0.000001008 -0.000000489 38 1 -0.000000606 -0.000000951 -0.000000373 39 1 0.000000095 0.000000008 -0.000000061 40 1 0.000000169 -0.000000058 -0.000000189 41 1 0.000000484 0.000000770 0.000000296 42 1 0.000000686 0.000001019 0.000000373 43 1 0.000000333 0.000000444 0.000000137 44 1 -0.000000347 -0.000000126 0.000000175 45 1 -0.000000404 -0.000000205 0.000000145 46 1 0.000000668 0.000000142 -0.000000459 47 1 0.000000673 -0.000000176 -0.000000754 48 1 0.000000720 0.000000176 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000040 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 8.19D-12 DEPred=-8.41D-12 R=-9.74D-01 Trust test=-9.74D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.45589975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-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 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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0.00000 0.00000 -3.14080 D85 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.495091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976565 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371018 9.380281 -0.060157 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114034 11.201018 5.099612 6 7 0 2.097946 10.929550 5.983435 7 7 0 2.721418 12.601915 4.591108 8 7 0 -0.484286 7.381155 6.490648 9 7 0 3.759685 4.203440 11.983765 10 6 0 3.035317 11.794284 5.636913 11 6 0 1.504536 12.195402 4.278950 12 6 0 -0.112847 10.439032 5.104449 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355679 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280778 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978827 4.687703 11.271180 20 6 0 0.126611 6.441837 8.683643 21 6 0 -0.106620 6.377061 10.065286 22 6 0 0.822426 5.801257 10.916238 23 6 0 2.016669 5.281567 10.396190 24 6 0 2.265154 5.349566 9.018676 25 6 0 1.326793 5.924740 8.175833 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509841 0.036799 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978295 11.847477 6.164126 33 1 0 0.877805 12.587141 3.489898 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072874 8.956081 37 1 0 -1.014777 6.796919 10.485663 38 1 0 0.635298 5.758295 11.983832 39 1 0 3.189823 4.949218 8.616824 40 1 0 1.514920 5.971681 7.109112 41 1 0 1.957086 8.698097 2.405427 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601443 11.471647 0.359180 44 1 0 -0.937906 11.093212 4.816800 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468128 6.498717 3.631733 47 1 0 -2.243973 6.499162 3.635056 48 1 0 -1.360428 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435513 3.911129 5.614117 2.839500 0.000000 6 N 5.901490 5.210507 6.244983 3.094266 1.350156 7 N 7.622760 5.378593 5.668860 4.478063 2.191980 8 N 2.556528 5.269444 7.420399 2.777060 4.368176 9 N 9.351332 12.707425 13.182721 9.039078 10.166471 10 C 7.187346 5.883311 6.222966 4.058813 2.081342 11 C 6.600495 4.068692 5.244382 3.787537 1.347137 12 C 4.086378 3.019576 5.827838 2.423105 1.444259 13 C 4.035698 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879844 2.438353 3.846807 15 C 3.717678 3.812073 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534109 4.991319 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328089 19 C 8.191612 11.589317 12.279615 8.003523 9.164550 20 C 3.984007 7.639900 9.493465 4.770419 6.039047 21 C 4.701756 8.728511 10.848162 6.091715 7.029826 22 C 6.076025 9.956753 11.648554 6.980415 7.942014 23 C 6.766863 10.229109 11.236557 6.788438 7.994272 24 C 6.296973 9.321835 9.933936 5.631908 7.136079 25 C 4.981516 8.000388 8.992369 4.493174 6.111260 26 C 5.262793 2.376571 3.625742 2.356062 3.029707 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172418 30 C 6.920040 2.344263 3.608636 4.795567 4.737569 31 C 5.599671 1.355821 4.067471 3.684480 3.704403 32 H 7.964624 6.958416 6.885644 4.787619 3.123314 33 H 6.800478 3.471060 5.011639 4.268157 2.137364 34 H 4.126052 4.785561 5.738251 0.976084 3.200983 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242854 10.613647 6.055387 6.833731 37 H 4.426248 8.734592 11.373289 6.590888 7.275813 38 H 6.774122 10.818133 12.696030 8.001187 8.788908 39 H 7.122379 9.764985 9.777258 5.820677 7.467575 40 H 4.923662 7.381813 7.984352 3.644938 5.616472 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869624 4.505946 2.593898 5.987968 6.142122 43 H 7.358554 2.554592 4.508891 5.765124 5.469804 44 H 4.161927 2.314434 6.137412 3.360147 2.074141 45 H 3.484470 3.837616 6.773776 2.732958 2.039984 46 H 4.214190 4.653056 5.476698 2.616751 5.173929 47 H 3.468739 4.393657 6.576746 3.938781 5.960585 48 H 4.611248 3.474215 4.883681 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414136 0.000000 9 N 9.165472 11.236715 7.634363 0.000000 10 C 1.321554 1.358127 5.708956 9.921096 0.000000 11 C 2.204493 1.320416 5.658975 11.327900 2.085245 12 C 2.429163 3.602034 3.377888 10.060025 3.468597 13 C 3.304728 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173095 10.363777 6.782664 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991105 8.019421 2.306489 7.761468 7.307833 18 C 5.207080 7.343685 1.378451 6.864030 6.510038 19 C 8.227810 10.359748 6.488553 1.162767 9.069270 20 C 5.596147 7.837630 2.462670 5.394483 6.811155 21 C 6.499751 8.758609 3.732140 4.832547 7.669977 22 C 7.229030 9.479577 4.877440 3.510004 8.287613 23 C 7.167895 9.369266 5.090806 2.592462 8.130427 24 C 6.354279 8.509295 4.251787 3.512689 7.318733 25 C 5.518098 7.705836 2.870714 4.835513 6.619419 26 C 4.054980 4.392935 4.434674 11.366155 4.686266 27 C 4.436873 4.494140 5.194004 11.538957 4.815098 28 C 5.530635 5.086085 6.543594 12.854692 5.677268 29 C 6.223353 5.561146 7.216237 13.942412 6.358490 30 C 5.958084 5.475218 6.695392 13.809969 6.260959 31 C 4.942626 4.912745 5.369342 12.587758 5.475554 32 H 2.100226 2.150186 6.322127 9.609750 1.081661 33 H 3.233278 2.147509 6.161338 12.277519 3.145338 34 H 3.209972 4.980015 1.939928 8.177894 4.338842 35 H 5.084201 6.145840 3.322882 10.951376 6.147523 36 H 6.857944 8.908116 3.349940 7.715721 8.158524 37 H 6.858406 9.077605 4.072210 5.636128 8.055265 38 H 8.055183 10.287828 5.836284 3.489896 9.081665 39 H 6.625051 8.659652 4.892241 3.495314 7.467173 40 H 5.117376 7.194164 2.523081 5.650477 6.195295 41 H 4.219166 4.538855 4.937982 10.732933 4.603418 42 H 7.173534 6.291078 8.289605 14.944961 7.188420 43 H 6.753636 6.154174 7.454869 14.720717 7.032645 44 H 3.256413 3.964565 4.097183 10.995531 4.117109 45 H 2.506692 4.183898 2.765156 9.239671 3.738896 46 H 5.634494 6.952887 2.992049 9.638420 6.658671 47 H 6.632909 7.925449 3.468258 10.536374 7.740584 48 H 6.093629 6.953549 4.180962 11.328245 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788181 4.820243 3.915466 4.674641 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364862 8.981359 8.941572 8.924031 9.262668 20 C 7.375874 5.370805 5.290337 4.935094 5.478708 21 C 8.362451 6.411672 6.534253 6.147630 6.770246 22 C 9.241426 7.494036 7.602552 7.346151 7.885109 23 C 9.245757 7.690046 7.640432 7.546368 7.933463 24 C 8.361161 6.846804 6.609635 6.600961 6.870137 25 C 7.385018 5.646662 5.353195 5.238648 5.560273 26 C 3.315804 2.517401 1.524938 2.537701 2.999466 27 C 3.722373 3.583840 2.533580 3.623594 3.667086 28 C 4.395232 4.725833 3.809248 4.771639 4.660696 29 C 4.718089 5.085876 4.353233 5.125937 5.099413 30 C 4.397960 4.398237 3.851348 4.424173 4.640331 31 C 3.703086 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626674 7.632715 33 H 1.081136 2.864008 3.581327 4.878677 5.915735 34 H 4.348766 2.649793 1.923948 2.490864 3.089810 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127574 5.746473 5.879527 4.951718 5.673790 37 H 8.603130 6.560177 6.823105 6.313137 7.049169 38 H 10.077556 8.354336 8.563915 8.277699 8.864933 39 H 8.611883 7.306330 6.952714 7.077460 7.211558 40 H 6.837005 5.159993 4.636952 4.613524 4.786595 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551341 6.133884 5.437069 6.177025 6.063774 43 H 5.053269 5.079349 4.700523 5.098658 5.352889 44 H 2.733062 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727099 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880301 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741476 7.896107 7.011018 8.851176 7.099605 33 H 5.736689 7.635841 7.223042 11.285556 8.081092 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882598 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392243 5.150893 5.019922 9.901029 6.141740 45 H 2.548461 3.918943 3.537074 8.146971 4.487901 46 H 2.767501 4.802514 4.192120 8.574522 5.087116 47 H 2.691466 4.483713 4.393810 9.427058 5.577740 48 H 3.436175 5.707920 5.404757 10.243024 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087563 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095527 11.006743 10.743113 9.501264 8.438001 29 C 10.854732 11.865666 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470924 10.378073 9.144931 31 C 8.979946 10.114069 10.200403 9.159584 7.895190 32 H 7.863271 8.312572 8.054162 7.301107 6.793839 33 H 9.097797 10.059911 10.117574 9.212742 8.157645 34 H 5.122234 6.015257 5.862929 4.746646 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061624 8.690715 7.419071 6.433223 42 H 11.932224 12.932252 12.766460 11.558673 10.435726 43 H 11.063353 12.226199 12.334885 11.287927 10.022116 44 H 7.104908 8.264787 8.581045 7.804154 6.566968 45 H 5.426139 6.531037 6.836353 6.118677 4.925834 46 H 6.444850 7.430746 7.308457 6.149026 4.919353 47 H 6.777244 7.931298 8.083844 7.115979 5.805083 48 H 7.833632 8.935937 8.936112 7.822003 6.540064 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495047 7.264915 7.268801 33 H 3.144007 3.636081 4.050619 4.069374 3.624413 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318027 9.605193 10.031166 9.213571 37 H 8.343089 9.152527 10.522673 11.167967 10.523656 38 H 10.065112 10.645777 12.031845 12.861323 12.395017 39 H 8.165876 8.204637 9.489142 10.621782 10.600078 40 H 5.909468 6.141791 7.481219 8.488862 8.328948 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436906 4.969702 4.928094 0.000000 35 H 2.830112 7.123371 4.804315 3.491885 0.000000 36 H 7.853697 8.695368 8.562205 5.242911 5.204745 37 H 9.145791 8.313518 9.276275 5.649035 6.816195 38 H 11.047809 9.062160 10.901324 7.037902 8.943670 39 H 9.458337 7.363654 9.485182 5.033741 8.086503 40 H 7.138368 6.440978 7.567625 2.774476 5.629786 41 H 3.369232 5.303933 4.179185 3.168277 4.521699 42 H 3.390745 8.052881 4.836597 6.932971 6.062349 43 H 2.135914 8.060529 4.146371 6.558652 4.573265 44 H 2.800120 5.152983 2.699870 3.637906 2.572082 45 H 4.103607 4.586089 3.797626 2.551770 3.016621 46 H 4.248953 7.402225 6.237032 2.666751 3.062500 47 H 4.430938 8.585877 6.843249 3.901287 2.516596 48 H 3.068136 7.892709 5.739321 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816840 10.106206 7.359021 5.454677 42 H 11.094026 12.251213 13.933176 11.597914 9.507663 43 H 9.722772 11.168837 13.144502 11.562309 9.247860 44 H 6.042577 7.113371 9.072081 8.320276 6.123817 45 H 4.824907 5.522110 7.348626 6.693071 4.614341 46 H 5.813769 6.882159 8.457146 6.374377 4.037624 47 H 5.373998 6.966377 8.862344 7.533026 5.145539 48 H 6.704002 8.113989 9.926098 8.087159 5.701081 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496107 6.397848 6.060036 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819582 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715830832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1650 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000100 -0.000000800 -0.000000638 2 9 0.000000024 0.000000010 -0.000000060 3 9 0.000000757 0.000001228 0.000000497 4 8 0.000000132 0.000000338 0.000000099 5 7 -0.000000491 0.000000416 0.000000849 6 7 -0.000000458 -0.000000012 0.000000426 7 7 -0.000000662 0.000000748 0.000001160 8 7 0.000000066 -0.000000336 -0.000000317 9 7 -0.000000334 -0.000000417 -0.000000082 10 6 -0.000000722 0.000000481 0.000001024 11 6 -0.000000271 0.000000089 0.000000466 12 6 -0.000000319 0.000000127 0.000000336 13 6 0.000000182 0.000000049 0.000000025 14 6 0.000000231 -0.000000143 -0.000000302 15 6 0.000000601 0.000000032 -0.000000515 16 6 0.000000034 -0.000000367 -0.000000329 17 6 -0.000000239 -0.000000872 -0.000000594 18 6 -0.000000120 -0.000000507 -0.000000529 19 6 -0.000000495 -0.000000274 -0.000000336 20 6 -0.000000172 -0.000000539 -0.000000413 21 6 -0.000000362 -0.000000844 -0.000000277 22 6 -0.000000328 -0.000000828 -0.000000392 23 6 -0.000000170 -0.000000525 -0.000000181 24 6 -0.000000026 -0.000000227 0.000000050 25 6 0.000000051 -0.000000245 -0.000000242 26 6 0.000000285 0.000000380 0.000000129 27 6 0.000000444 0.000000691 0.000000272 28 6 0.000000631 0.000000910 0.000000305 29 6 0.000000551 0.000000836 0.000000330 30 6 0.000000371 0.000000523 0.000000181 31 6 0.000000254 0.000000300 0.000000053 32 1 -0.000000720 0.000000549 0.000001139 33 1 -0.000000398 0.000000397 0.000000703 34 1 0.000000106 0.000000126 -0.000000003 35 1 0.000000156 -0.000000248 -0.000000358 36 1 -0.000000376 -0.000001083 -0.000000744 37 1 -0.000000570 -0.000001041 -0.000000502 38 1 -0.000000638 -0.000000964 -0.000000433 39 1 0.000000068 0.000000066 -0.000000083 40 1 0.000000187 -0.000000026 -0.000000202 41 1 0.000000484 0.000000758 0.000000309 42 1 0.000000681 0.000001023 0.000000375 43 1 0.000000348 0.000000448 0.000000120 44 1 -0.000000345 -0.000000137 0.000000215 45 1 -0.000000385 -0.000000221 0.000000133 46 1 0.000000672 0.000000143 -0.000000444 47 1 0.000000670 -0.000000183 -0.000000751 48 1 0.000000711 0.000000169 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000051 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.09D-11 DEPred=-9.50D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.73784684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 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0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.774877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976552 6.690075 2 9 0 -2.017274 10.804812 2.789892 3 9 0 2.371006 9.380265 -0.060163 4 8 0 1.086109 8.435267 4.457240 5 7 0 1.114047 11.201010 5.099609 6 7 0 2.097958 10.929539 5.983433 7 7 0 2.721442 12.601894 4.591099 8 7 0 -0.484289 7.381163 6.490653 9 7 0 3.759695 4.203464 11.983769 10 6 0 3.035333 11.794267 5.636909 11 6 0 1.504559 12.195384 4.278939 12 6 0 -0.112839 10.439033 5.104450 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348775 8.336836 4.372335 15 6 0 -1.355696 7.109377 3.451680 16 6 0 -1.468510 7.891455 5.803971 17 6 0 -2.181136 7.280763 8.049666 18 6 0 -0.860610 7.035202 7.770818 19 6 0 2.978834 4.687723 11.271183 20 6 0 0.126608 6.441838 8.683645 21 6 0 -0.106645 6.377015 10.065281 22 6 0 0.822404 5.801216 10.916234 23 6 0 2.016673 5.281580 10.396193 24 6 0 2.265181 5.349627 9.018685 25 6 0 1.326816 5.924795 8.175842 26 6 0 0.059174 9.650888 2.719801 27 6 0 1.176782 9.302215 1.959862 28 6 0 1.284507 9.731894 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808048 10.865460 0.782490 31 6 0 -0.913193 10.435054 2.095243 32 1 0 3.978310 11.847458 6.164125 33 1 0 0.877832 12.587122 3.489883 34 1 0 0.930478 8.013148 5.323459 35 1 0 -2.212018 8.965315 4.135455 36 1 0 -2.731229 7.072852 8.956075 37 1 0 -1.014824 6.796829 10.485656 38 1 0 0.635257 5.758216 11.983823 39 1 0 3.189870 4.949322 8.616838 40 1 0 1.514962 5.971771 7.109126 41 1 0 1.957075 8.698084 2.405423 42 1 0 0.430825 10.827304 -0.992944 43 1 0 -1.601440 11.471656 0.359184 44 1 0 -0.937895 11.093219 4.816805 45 1 0 -0.267774 10.114799 6.135104 46 1 0 -0.468147 6.498721 3.631729 47 1 0 -2.243992 6.499176 3.635061 48 1 0 -1.360449 7.415303 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646212 4.245678 4.790711 0.000000 5 N 5.435534 3.911130 5.614116 2.839498 0.000000 6 N 5.901508 5.210508 6.244987 3.094268 1.350156 7 N 7.622781 5.378595 5.668857 4.478059 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707421 13.182716 9.039073 10.166452 10 C 7.187365 5.883312 6.222971 4.058814 2.081342 11 C 6.600517 4.068693 5.244371 3.787529 1.347138 12 C 4.086397 3.019577 5.827839 2.423105 1.444259 13 C 4.035705 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879843 2.438352 3.846806 15 C 3.717666 3.812072 5.601632 2.954919 5.055369 16 C 1.739097 4.227702 7.165647 2.938621 4.256628 17 C 1.715562 6.333325 9.534109 4.991322 5.910110 18 C 2.544038 6.352752 8.790160 4.090195 5.328093 19 C 8.191613 11.589314 12.279610 8.003519 9.164533 20 C 3.984008 7.639902 9.493463 4.770419 6.039045 21 C 4.701755 8.728527 10.848174 6.091731 7.029859 22 C 6.076024 9.956765 11.648564 6.980427 7.942037 23 C 6.766864 10.229108 11.236554 6.788435 7.994259 24 C 6.296976 9.321820 9.933917 5.631888 7.136031 25 C 4.981518 8.000373 8.992351 4.493151 6.111213 26 C 5.262799 2.376571 3.625742 2.356061 3.029706 27 C 6.423864 3.626120 2.347927 2.645131 3.669791 28 C 7.592985 4.080524 1.342497 4.030981 4.693090 29 C 7.835978 3.617952 2.350964 4.944109 5.172417 30 C 6.920047 2.344263 3.608636 4.795567 4.737569 31 C 5.599679 1.355821 4.067471 3.684480 3.704403 32 H 7.964641 6.958418 6.885654 4.787622 3.123314 33 H 6.800500 3.471059 5.011619 4.268145 2.137364 34 H 4.126055 4.785561 5.738250 0.976084 3.200980 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242864 10.613647 6.055391 6.833752 37 H 4.426247 8.734622 11.373314 6.590918 7.275878 38 H 6.774120 10.818152 12.696048 8.001207 8.788950 39 H 7.122381 9.764959 9.777226 5.820643 7.467499 40 H 4.923667 7.381785 7.984318 3.644890 5.616389 41 H 6.563625 4.514596 2.591490 2.244462 3.772794 42 H 8.869628 4.505945 2.593898 5.987967 6.142121 43 H 7.358563 2.554592 4.508891 5.765124 5.469804 44 H 4.161949 2.314436 6.137414 3.360147 2.074142 45 H 3.484493 3.837618 6.773775 2.732957 2.039983 46 H 4.214179 4.653053 5.476692 2.616752 5.173928 47 H 3.468720 4.393657 6.576744 3.938782 5.960585 48 H 4.611237 3.474211 4.883681 3.353694 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414129 0.000000 9 N 9.165450 11.236688 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921069 0.000000 11 C 2.204493 1.320416 5.658968 11.327878 2.085245 12 C 2.429163 3.602034 3.377884 10.060013 3.468596 13 C 3.304729 4.413363 2.976943 10.026382 4.294694 14 C 4.604098 5.899597 2.479499 10.055603 5.724804 15 C 5.738566 6.934629 3.173102 10.363787 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991121 8.019438 2.306489 7.761469 7.307849 18 C 5.207084 7.343689 1.378452 6.864030 6.510041 19 C 8.227789 10.359724 6.488553 1.162767 9.069245 20 C 5.596143 7.837626 2.462670 5.394484 6.811150 21 C 6.499787 8.758645 3.732144 4.832546 7.670015 22 C 7.229056 9.479604 4.877442 3.510003 8.287640 23 C 7.167879 9.369248 5.090806 2.592461 8.130408 24 C 6.354221 8.509234 4.251784 3.512689 7.318670 25 C 5.518041 7.705778 2.870710 4.835513 6.619359 26 C 4.054982 4.392933 4.434673 11.366150 4.686269 27 C 4.436877 4.494137 5.194003 11.538952 4.815102 28 C 5.530639 5.086083 6.543593 12.854687 5.677273 29 C 6.223356 5.561144 7.216237 13.942407 6.358493 30 C 5.958086 5.475218 6.695392 13.809964 6.260962 31 C 4.942628 4.912745 5.369342 12.587753 5.475556 32 H 2.100226 2.150186 6.322120 9.609719 1.081661 33 H 3.233278 2.147509 6.161331 12.277498 3.145338 34 H 3.209971 4.980010 1.939926 8.177890 4.338840 35 H 5.084200 6.145840 3.322881 10.951374 6.147522 36 H 6.857964 8.908139 3.349940 7.715725 8.158545 37 H 6.858477 9.077679 4.072218 5.636126 8.055340 38 H 8.055231 10.287879 5.836288 3.489895 9.081717 39 H 6.624960 8.659553 4.892235 3.495314 7.467070 40 H 5.117277 7.194066 2.523073 5.650476 6.195192 41 H 4.219171 4.538852 4.937980 10.732928 4.603422 42 H 7.173537 6.291076 8.289605 14.944956 7.188424 43 H 6.753638 6.154174 7.454869 14.720712 7.032648 44 H 3.256411 3.964567 4.097180 10.995519 4.117108 45 H 2.506689 4.183898 2.765151 9.239657 3.738893 46 H 5.634496 6.952883 2.992058 9.638434 6.658673 47 H 6.632910 7.925447 3.468265 10.536387 7.740585 48 H 6.093632 6.953547 4.180968 11.328256 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969398 2.523560 1.504088 2.481460 17 C 7.208067 4.788196 4.820249 3.915466 4.674634 18 C 6.664437 4.388023 4.275555 3.671817 4.348053 19 C 10.364842 8.981348 8.941567 8.924031 9.262678 20 C 7.375871 5.370804 5.290337 4.935095 5.478713 21 C 8.362485 6.411699 6.534269 6.147635 6.770244 22 C 9.241450 7.494055 7.602564 7.346155 7.885110 23 C 9.245742 7.690038 7.640429 7.546369 7.933472 24 C 8.361108 6.846770 6.609616 6.600959 6.870154 25 C 7.384967 5.646628 5.353174 5.238644 5.560289 26 C 3.315797 2.517402 1.524938 2.537701 2.999464 27 C 3.722362 3.583840 2.533580 3.623593 3.667084 28 C 4.395222 4.725833 3.809248 4.771639 4.660693 29 C 4.718081 5.085877 4.353233 5.125937 5.099410 30 C 4.397955 4.398238 3.851349 4.424174 4.640329 31 C 3.703082 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221578 6.626675 7.632718 33 H 1.081136 2.864008 3.581319 4.878671 5.915724 34 H 4.348758 2.649791 1.923947 2.490864 3.089813 35 H 4.926142 2.741778 2.169480 1.093748 2.155305 36 H 8.127597 5.746490 5.879534 4.951717 5.673781 37 H 8.603199 6.560229 6.823136 6.313147 7.049163 38 H 10.077602 8.354368 8.563935 8.277705 8.864930 39 H 8.611798 7.306277 6.952683 7.077454 7.211579 40 H 6.836916 5.159931 4.636912 4.613517 4.786620 41 H 3.993237 3.821021 2.723372 3.863663 3.820091 42 H 5.551333 6.133885 5.437070 6.177025 6.063772 43 H 5.053266 5.079350 4.700524 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822060 4.231917 45 H 3.303838 1.091503 2.178040 2.727100 4.173356 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880294 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720302 1.402033 26 C 3.865427 6.248515 5.761995 10.309392 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381997 28 C 6.129810 8.534527 7.914649 11.883448 8.762108 29 C 6.579098 8.991443 8.559318 12.931484 9.557758 30 C 5.873345 8.218715 7.969339 12.748239 9.103310 31 C 4.531328 6.856558 6.616185 11.505545 7.773931 32 H 6.741478 7.896123 7.011021 8.851147 7.099600 33 H 5.736690 7.635860 7.223046 11.285538 8.081090 34 H 2.449661 4.201278 3.186524 7.115451 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743815 2.729642 4.584178 2.162436 38 H 6.867831 5.072259 4.649486 2.673231 3.408406 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917899 42 H 7.643608 10.058285 9.635942 13.949754 10.628322 43 H 6.517762 8.777423 8.669676 13.640836 9.878354 44 H 3.392247 5.150909 5.019927 9.901018 6.141739 45 H 2.548466 3.918962 3.537080 8.146959 4.487899 46 H 2.767501 4.802508 4.192123 8.574535 5.087123 47 H 2.691465 4.483700 4.393809 9.427069 5.577744 48 H 3.436175 5.707914 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043744 9.087574 9.047079 7.939978 6.727486 27 C 8.712164 9.622846 9.383102 8.162998 7.075866 28 C 10.095541 11.006753 10.743110 9.501246 8.437983 29 C 10.854746 11.865677 11.728574 10.541302 9.396679 30 C 10.334811 11.445423 11.470922 10.378056 9.144915 31 C 8.979962 10.114080 10.200401 9.159567 7.895173 32 H 7.863309 8.312600 8.054140 7.301037 6.793774 33 H 9.097829 10.059934 10.117560 9.212693 8.157598 34 H 5.122249 6.015268 5.862927 4.746627 3.557301 35 H 6.804023 8.074540 8.405270 7.547479 6.171939 36 H 2.933082 4.252951 5.274957 5.285597 4.288885 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265575 9.061635 8.690711 7.419052 6.433203 42 H 11.932238 12.932263 12.766457 11.558656 10.435710 43 H 11.063368 12.226210 12.334883 11.287912 10.022101 44 H 7.104932 8.264804 8.581037 7.804123 6.566936 45 H 5.426167 6.531056 6.836343 6.118641 4.925796 46 H 6.444850 7.430750 7.308470 6.149048 4.919374 47 H 6.777234 7.931293 8.083855 7.116003 5.805108 48 H 7.833633 8.935940 8.936121 7.822018 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657088 6.495054 7.264921 7.268806 33 H 3.143993 3.636062 4.050600 4.069357 3.624401 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302310 8.318029 9.605195 10.031170 9.213576 37 H 8.343119 9.152555 10.522700 11.167995 10.523685 38 H 10.065131 10.645796 12.031864 12.861343 12.395036 39 H 8.165846 8.204605 9.489111 10.621752 10.600050 40 H 5.909432 6.141753 7.481185 8.488831 8.328918 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323528 3.655203 4.737284 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192812 3.930581 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127968 4.160726 0.000000 34 H 4.436905 4.969702 4.928084 0.000000 35 H 2.830113 7.123371 4.804313 3.491884 0.000000 36 H 7.853704 8.695388 8.562228 5.242914 5.204745 37 H 9.145821 8.313596 9.276340 5.649062 6.816205 38 H 11.047828 9.062216 10.901368 7.037920 8.943675 39 H 9.458308 7.363540 9.485103 5.033710 8.086494 40 H 7.138336 6.440870 7.567543 2.774427 5.629777 41 H 3.369232 5.303941 4.179167 3.168276 4.521699 42 H 3.390745 8.052888 4.836580 6.932970 6.062351 43 H 2.135914 8.060532 4.146364 6.558652 4.573268 44 H 2.800122 5.152981 2.699876 3.637905 2.572081 45 H 4.103608 4.586085 3.797629 2.551767 3.016620 46 H 4.248950 7.402229 6.237018 2.666756 3.062500 47 H 4.430937 8.585880 6.843241 3.901289 2.516597 48 H 3.068133 7.892715 5.739308 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315567 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759594 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816866 10.106224 7.358986 5.454637 42 H 11.094029 12.251240 13.933195 11.597885 9.507633 43 H 9.722779 11.168866 13.144521 11.562282 9.247833 44 H 6.042595 7.113421 9.072111 8.320227 6.123762 45 H 4.824928 5.522166 7.348659 6.693016 4.614276 46 H 5.813761 6.882153 8.457146 6.374405 4.037658 47 H 5.373983 6.966354 8.862331 7.533061 5.145582 48 H 6.703994 8.113985 9.926098 8.087179 5.701102 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496102 6.397842 6.060032 4.768068 4.402619 47 H 4.898589 6.877920 5.989141 4.920126 4.819584 48 H 3.556895 5.136201 4.548393 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717728187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000018 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3060 2960. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000096 -0.000000773 -0.000000630 2 9 0.000000081 -0.000000029 -0.000000030 3 9 0.000000818 0.000001213 0.000000454 4 8 0.000000286 0.000000231 0.000000110 5 7 -0.000000418 -0.000000046 0.000000152 6 7 -0.000000551 0.000000539 0.000001007 7 7 -0.000000487 0.000000330 0.000000918 8 7 0.000000029 -0.000000256 -0.000000401 9 7 -0.000000324 -0.000000386 -0.000000092 10 6 -0.000000476 0.000000438 0.000000866 11 6 -0.000000620 0.000000734 0.000001151 12 6 -0.000000233 -0.000000256 0.000000056 13 6 -0.000000020 0.000000282 0.000000068 14 6 0.000000198 -0.000000140 -0.000000322 15 6 0.000000591 -0.000000015 -0.000000487 16 6 0.000000037 -0.000000380 -0.000000495 17 6 -0.000000241 -0.000000802 -0.000000685 18 6 -0.000000175 -0.000000665 -0.000000251 19 6 -0.000000196 -0.000000540 -0.000000041 20 6 -0.000000169 -0.000000533 -0.000000303 21 6 -0.000000447 -0.000000746 -0.000000505 22 6 -0.000000472 -0.000000725 -0.000000312 23 6 -0.000000297 -0.000000434 -0.000000190 24 6 -0.000000059 -0.000000194 -0.000000321 25 6 0.000000013 -0.000000270 -0.000000239 26 6 0.000000247 0.000000360 0.000000121 27 6 0.000000464 0.000000698 0.000000261 28 6 0.000000551 0.000000937 0.000000400 29 6 0.000000587 0.000000833 0.000000274 30 6 0.000000380 0.000000517 0.000000167 31 6 0.000000181 0.000000317 0.000000125 32 1 -0.000000721 0.000000532 0.000001124 33 1 -0.000000399 0.000000417 0.000000741 34 1 0.000000117 0.000000122 0.000000071 35 1 0.000000133 -0.000000250 -0.000000372 36 1 -0.000000278 -0.000001103 -0.000000747 37 1 -0.000000520 -0.000000999 -0.000000500 38 1 -0.000000599 -0.000000949 -0.000000341 39 1 0.000000127 -0.000000015 -0.000000065 40 1 0.000000158 -0.000000056 -0.000000205 41 1 0.000000493 0.000000773 0.000000299 42 1 0.000000686 0.000001017 0.000000376 43 1 0.000000328 0.000000445 0.000000142 44 1 -0.000000360 -0.000000109 0.000000150 45 1 -0.000000415 -0.000000206 0.000000168 46 1 0.000000671 0.000000140 -0.000000461 47 1 0.000000673 -0.000000173 -0.000000754 48 1 0.000000723 0.000000176 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000489 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 0.000000055 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 5.91D-12 DEPred=-1.77D-11 R=-3.33D-01 Trust test=-3.33D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.80581249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.916169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371018 9.380281 -0.060157 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201017 5.099613 6 7 0 2.097945 10.929550 5.983437 7 7 0 2.721419 12.601914 4.591109 8 7 0 -0.484286 7.381155 6.490648 9 7 0 3.759686 4.203440 11.983764 10 6 0 3.035316 11.794283 5.636914 11 6 0 1.504537 12.195402 4.278951 12 6 0 -0.112848 10.439032 5.104449 13 6 0 -0.055270 9.197290 4.171209 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355678 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280779 8.049669 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978827 4.687703 11.271180 20 6 0 0.126611 6.441837 8.683643 21 6 0 -0.106620 6.377062 10.065286 22 6 0 0.822427 5.801257 10.916238 23 6 0 2.016669 5.281567 10.396190 24 6 0 2.265154 5.349566 9.018675 25 6 0 1.326793 5.924740 8.175833 26 6 0 0.059177 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959864 28 6 0 1.284514 9.731904 0.645655 29 6 0 0.311473 10.509840 0.036799 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978294 11.847476 6.164128 33 1 0 0.877806 12.587142 3.489899 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072875 8.956081 37 1 0 -1.014777 6.796920 10.485663 38 1 0 0.635298 5.758295 11.983832 39 1 0 3.189823 4.949218 8.616824 40 1 0 1.514920 5.971681 7.109112 41 1 0 1.957086 8.698097 2.405427 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601444 11.471646 0.359180 44 1 0 -0.937906 11.093213 4.816799 45 1 0 -0.267786 10.114798 6.135102 46 1 0 -0.468128 6.498716 3.631733 47 1 0 -2.243972 6.499161 3.635056 48 1 0 -1.360427 7.415291 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435513 3.911129 5.614118 2.839500 0.000000 6 N 5.901489 5.210507 6.244985 3.094267 1.350156 7 N 7.622760 5.378594 5.668861 4.478062 2.191980 8 N 2.556528 5.269444 7.420399 2.777060 4.368175 9 N 9.351332 12.707425 13.182721 9.039077 10.166470 10 C 7.187345 5.883311 6.222967 4.058813 2.081342 11 C 6.600495 4.068693 5.244383 3.787537 1.347137 12 C 4.086377 3.019575 5.827838 2.423105 1.444259 13 C 4.035697 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879844 2.438353 3.846807 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534109 4.991318 5.910092 18 C 2.544038 6.352748 8.790161 4.090193 5.328088 19 C 8.191612 11.589317 12.279614 8.003523 9.164549 20 C 3.984007 7.639900 9.493465 4.770419 6.039046 21 C 4.701756 8.728511 10.848162 6.091715 7.029826 22 C 6.076025 9.956753 11.648554 6.980415 7.942013 23 C 6.766863 10.229109 11.236557 6.788438 7.994271 24 C 6.296973 9.321835 9.933936 5.631908 7.136078 25 C 4.981516 8.000388 8.992369 4.493174 6.111260 26 C 5.262793 2.376571 3.625742 2.356062 3.029707 27 C 6.423862 3.626120 2.347927 2.645132 3.669793 28 C 7.592983 4.080524 1.342497 4.030982 4.693091 29 C 7.835974 3.617952 2.350964 4.944110 5.172419 30 C 6.920040 2.344263 3.608636 4.795567 4.737570 31 C 5.599671 1.355821 4.067471 3.684480 3.704404 32 H 7.964623 6.958417 6.885646 4.787618 3.123314 33 H 6.800478 3.471062 5.011640 4.268156 2.137364 34 H 4.126052 4.785561 5.738251 0.976084 3.200983 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734591 11.373289 6.590888 7.275813 38 H 6.774122 10.818132 12.696030 8.001187 8.788907 39 H 7.122379 9.764985 9.777258 5.820677 7.467574 40 H 4.923662 7.381813 7.984352 3.644937 5.616472 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505946 2.593898 5.987968 6.142123 43 H 7.358554 2.554592 4.508891 5.765124 5.469804 44 H 4.161927 2.314433 6.137412 3.360147 2.074141 45 H 3.484469 3.837615 6.773776 2.732959 2.039984 46 H 4.214190 4.653056 5.476698 2.616751 5.173929 47 H 3.468740 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414135 0.000000 9 N 9.165471 11.236713 7.634363 0.000000 10 C 1.321554 1.358127 5.708955 9.921095 0.000000 11 C 2.204493 1.320416 5.658975 11.327899 2.085245 12 C 2.429163 3.602034 3.377888 10.060025 3.468597 13 C 3.304728 4.413364 2.976945 10.026387 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173095 10.363776 6.782664 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991103 8.019420 2.306489 7.761468 7.307832 18 C 5.207079 7.343684 1.378452 6.864030 6.510036 19 C 8.227808 10.359746 6.488553 1.162767 9.069268 20 C 5.596145 7.837628 2.462670 5.394483 6.811153 21 C 6.499750 8.758607 3.732140 4.832547 7.669975 22 C 7.229029 9.479576 4.877440 3.510004 8.287611 23 C 7.167894 9.369265 5.090806 2.592462 8.130425 24 C 6.354278 8.509293 4.251787 3.512689 7.318732 25 C 5.518097 7.705834 2.870714 4.835513 6.619418 26 C 4.054981 4.392935 4.434674 11.366155 4.686267 27 C 4.436874 4.494140 5.194004 11.538956 4.815099 28 C 5.530637 5.086086 6.543594 12.854692 5.677269 29 C 6.223355 5.561147 7.216237 13.942412 6.358491 30 C 5.958085 5.475219 6.695391 13.809969 6.260961 31 C 4.942626 4.912746 5.369342 12.587758 5.475555 32 H 2.100226 2.150186 6.322125 9.609747 1.081661 33 H 3.233278 2.147509 6.161338 12.277518 3.145338 34 H 3.209972 4.980014 1.939928 8.177893 4.338840 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857942 8.908115 3.349940 7.715721 8.158522 37 H 6.858405 9.077604 4.072210 5.636128 8.055263 38 H 8.055181 10.287826 5.836284 3.489896 9.081663 39 H 6.625050 8.659650 4.892241 3.495313 7.467171 40 H 5.117375 7.194162 2.523081 5.650477 6.195294 41 H 4.219168 4.538855 4.937982 10.732933 4.603418 42 H 7.173536 6.291079 8.289605 14.944961 7.188422 43 H 6.753637 6.154175 7.454868 14.720716 7.032647 44 H 3.256413 3.964566 4.097184 10.995532 4.117109 45 H 2.506692 4.183899 2.765156 9.239671 3.738896 46 H 5.634494 6.952887 2.992048 9.638419 6.658671 47 H 6.632909 7.925449 3.468258 10.536374 7.740584 48 H 6.093630 6.953549 4.180962 11.328244 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534376 0.000000 16 C 5.448730 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788180 4.820243 3.915466 4.674641 18 C 6.664432 4.388018 4.275553 3.671816 4.348052 19 C 10.364861 8.981359 8.941572 8.924031 9.262667 20 C 7.375873 5.370805 5.290337 4.935094 5.478708 21 C 8.362450 6.411672 6.534253 6.147630 6.770245 22 C 9.241425 7.494036 7.602552 7.346151 7.885109 23 C 9.245756 7.690046 7.640432 7.546368 7.933462 24 C 8.361160 6.846804 6.609635 6.600961 6.870137 25 C 7.385017 5.646662 5.353195 5.238648 5.560273 26 C 3.315805 2.517401 1.524938 2.537701 2.999466 27 C 3.722374 3.583840 2.533580 3.623594 3.667086 28 C 4.395233 4.725833 3.809248 4.771639 4.660696 29 C 4.718090 5.085876 4.353233 5.125936 5.099413 30 C 4.397961 4.398237 3.851348 4.424173 4.640331 31 C 3.703087 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454670 5.221575 6.626673 7.632714 33 H 1.081136 2.864008 3.581327 4.878677 5.915735 34 H 4.348765 2.649793 1.923948 2.490864 3.089810 35 H 4.926145 2.741779 2.169481 1.093748 2.155305 36 H 8.127573 5.746473 5.879527 4.951718 5.673790 37 H 8.603129 6.560177 6.823105 6.313137 7.049169 38 H 10.077554 8.354336 8.563915 8.277699 8.864932 39 H 8.611882 7.306331 6.952714 7.077460 7.211557 40 H 6.837004 5.159993 4.636952 4.613524 4.786594 41 H 3.993249 3.821020 2.723372 3.863665 3.820093 42 H 5.551342 6.133884 5.437069 6.177024 6.063774 43 H 5.053270 5.079349 4.700523 5.098658 5.352889 44 H 2.733062 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727099 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880302 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309396 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873343 8.218709 7.969336 12.748243 9.103310 31 C 4.531326 6.856551 6.616182 11.505549 7.773930 32 H 6.741475 7.896105 7.011016 8.851173 7.099603 33 H 5.736689 7.635841 7.223042 11.285555 8.081092 34 H 2.449662 4.201274 3.186523 7.115454 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882598 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669672 13.640840 9.878352 44 H 3.392244 5.150893 5.019922 9.901029 6.141740 45 H 2.548461 3.918943 3.537074 8.146972 4.487901 46 H 2.767501 4.802515 4.192120 8.574521 5.087116 47 H 2.691466 4.483713 4.393810 9.427057 5.577740 48 H 3.436175 5.707921 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095527 11.006743 10.743113 9.501264 8.438001 29 C 10.854732 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470924 10.378072 9.144931 31 C 8.979946 10.114069 10.200403 9.159584 7.895190 32 H 7.863268 8.312569 8.054159 7.301104 6.793837 33 H 9.097796 10.059911 10.117573 9.212741 8.157644 34 H 5.122234 6.015257 5.862929 4.746646 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061624 8.690715 7.419071 6.433223 42 H 11.932224 12.932252 12.766459 11.558673 10.435726 43 H 11.063353 12.226198 12.334885 11.287927 10.022116 44 H 7.104908 8.264787 8.581045 7.804155 6.566968 45 H 5.426139 6.531038 6.836353 6.118677 4.925835 46 H 6.444850 7.430746 7.308457 6.149026 4.919353 47 H 6.777244 7.931298 8.083844 7.115978 5.805082 48 H 7.833632 8.935937 8.936112 7.822003 6.540063 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495048 7.264916 7.268803 33 H 3.144008 3.636081 4.050620 4.069375 3.624415 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343089 9.152527 10.522673 11.167967 10.523656 38 H 10.065111 10.645776 12.031845 12.861323 12.395017 39 H 8.165876 8.204637 9.489142 10.621782 10.600078 40 H 5.909468 6.141790 7.481219 8.488862 8.328948 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127979 4.160726 0.000000 34 H 4.436906 4.969701 4.928094 0.000000 35 H 2.830111 7.123371 4.804316 3.491885 0.000000 36 H 7.853697 8.695365 8.562204 5.242910 5.204745 37 H 9.145791 8.313516 9.276274 5.649035 6.816196 38 H 11.047809 9.062158 10.901323 7.037901 8.943670 39 H 9.458336 7.363651 9.485181 5.033741 8.086502 40 H 7.138367 6.440976 7.567624 2.774476 5.629786 41 H 3.369232 5.303933 4.179185 3.168277 4.521699 42 H 3.390745 8.052883 4.836598 6.932971 6.062349 43 H 2.135914 8.060530 4.146373 6.558652 4.573264 44 H 2.800120 5.152983 2.699870 3.637906 2.572082 45 H 4.103607 4.586089 3.797626 2.551770 3.016620 46 H 4.248953 7.402224 6.237032 2.666751 3.062500 47 H 4.430938 8.585877 6.843250 3.901287 2.516596 48 H 3.068136 7.892709 5.739322 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217823 8.816840 10.106206 7.359021 5.454677 42 H 11.094025 12.251213 13.933176 11.597914 9.507663 43 H 9.722772 11.168837 13.144501 11.562309 9.247860 44 H 6.042577 7.113372 9.072082 8.320276 6.123817 45 H 4.824906 5.522110 7.348627 6.693072 4.614342 46 H 5.813770 6.882159 8.457146 6.374377 4.037624 47 H 5.373999 6.966377 8.862344 7.533025 5.145539 48 H 6.704003 8.113989 9.926098 8.087159 5.701081 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773211 0.000000 46 H 3.496107 6.397848 6.060036 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819582 48 H 3.556894 5.136203 4.548397 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716005019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000813 -0.000000618 2 9 -0.000000010 0.000000020 -0.000000060 3 9 0.000000747 0.000001234 0.000000507 4 8 0.000000111 0.000000360 0.000000104 5 7 -0.000000520 0.000000493 0.000000969 6 7 -0.000000422 -0.000000156 0.000000361 7 7 -0.000000715 0.000000763 0.000001273 8 7 0.000000110 -0.000000358 -0.000000341 9 7 -0.000000371 -0.000000397 -0.000000114 10 6 -0.000000761 0.000000568 0.000000968 11 6 -0.000000170 0.000000023 0.000000316 12 6 -0.000000310 0.000000202 0.000000387 13 6 0.000000195 -0.000000031 -0.000000002 14 6 0.000000237 -0.000000134 -0.000000294 15 6 0.000000580 0.000000050 -0.000000518 16 6 -0.000000004 -0.000000346 -0.000000337 17 6 -0.000000279 -0.000000873 -0.000000584 18 6 -0.000000147 -0.000000486 -0.000000511 19 6 -0.000000298 -0.000000385 -0.000000162 20 6 -0.000000171 -0.000000548 -0.000000380 21 6 -0.000000381 -0.000000826 -0.000000307 22 6 -0.000000457 -0.000000772 -0.000000365 23 6 -0.000000231 -0.000000498 -0.000000236 24 6 0.000000008 -0.000000226 -0.000000050 25 6 -0.000000004 -0.000000211 -0.000000278 26 6 0.000000282 0.000000401 0.000000134 27 6 0.000000445 0.000000691 0.000000265 28 6 0.000000645 0.000000908 0.000000288 29 6 0.000000543 0.000000840 0.000000347 30 6 0.000000375 0.000000521 0.000000180 31 6 0.000000292 0.000000291 0.000000024 32 1 -0.000000733 0.000000540 0.000001147 33 1 -0.000000408 0.000000392 0.000000693 34 1 0.000000106 0.000000122 -0.000000016 35 1 0.000000164 -0.000000253 -0.000000355 36 1 -0.000000364 -0.000001078 -0.000000758 37 1 -0.000000550 -0.000001038 -0.000000500 38 1 -0.000000619 -0.000000961 -0.000000393 39 1 0.000000100 0.000000031 -0.000000089 40 1 0.000000191 -0.000000041 -0.000000209 41 1 0.000000488 0.000000754 0.000000313 42 1 0.000000679 0.000001022 0.000000375 43 1 0.000000347 0.000000446 0.000000117 44 1 -0.000000357 -0.000000136 0.000000219 45 1 -0.000000387 -0.000000226 0.000000155 46 1 0.000000685 0.000000134 -0.000000439 47 1 0.000000682 -0.000000177 -0.000000753 48 1 0.000000712 0.000000165 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000051 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= 4.55D-13 DEPred=-1.92D-11 R=-2.37D-02 Trust test=-2.37D-02 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.09919200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 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0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.166309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017276 10.804808 2.789890 3 9 0 2.371012 9.380272 -0.060159 4 8 0 1.086111 8.435269 4.457241 5 7 0 1.114042 11.201013 5.099609 6 7 0 2.097955 10.929543 5.983432 7 7 0 2.721430 12.601905 4.591101 8 7 0 -0.484289 7.381160 6.490651 9 7 0 3.759692 4.203454 11.983767 10 6 0 3.035326 11.794276 5.636908 11 6 0 1.504549 12.195390 4.278940 12 6 0 -0.112842 10.439032 5.104450 13 6 0 -0.055271 9.197290 4.171210 14 6 0 -1.348773 8.336833 4.372334 15 6 0 -1.355690 7.109373 3.451680 16 6 0 -1.468508 7.891453 5.803970 17 6 0 -2.181134 7.280769 8.049668 18 6 0 -0.860608 7.035203 7.770818 19 6 0 2.978832 4.687715 11.271182 20 6 0 0.126609 6.441837 8.683645 21 6 0 -0.106635 6.377033 10.065283 22 6 0 0.822413 5.801232 10.916235 23 6 0 2.016672 5.281574 10.396192 24 6 0 2.265170 5.349602 9.018681 25 6 0 1.326806 5.924773 8.175838 26 6 0 0.059176 9.650888 2.719802 27 6 0 1.176786 9.302218 1.959864 28 6 0 1.284511 9.731898 0.645654 29 6 0 0.311472 10.509840 0.036800 30 6 0 -0.808047 10.865459 0.782490 31 6 0 -0.913193 10.435052 2.095243 32 1 0 3.978304 11.847469 6.164123 33 1 0 0.877820 12.587127 3.489886 34 1 0 0.930479 8.013148 5.323459 35 1 0 -2.212017 8.965310 4.135452 36 1 0 -2.731225 7.072861 8.956078 37 1 0 -1.014805 6.796864 10.485659 38 1 0 0.635273 5.758247 11.983826 39 1 0 3.189851 4.949280 8.616832 40 1 0 1.514944 5.971735 7.109120 41 1 0 1.957080 8.698089 2.405426 42 1 0 0.430829 10.827306 -0.992943 43 1 0 -1.601440 11.471653 0.359182 44 1 0 -0.937900 11.093216 4.816805 45 1 0 -0.267776 10.114798 6.135105 46 1 0 -0.468140 6.498720 3.631731 47 1 0 -2.243985 6.499170 3.635059 48 1 0 -1.360441 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435526 3.911129 5.614114 2.839499 0.000000 6 N 5.901503 5.210508 6.244981 3.094267 1.350156 7 N 7.622773 5.378592 5.668856 4.478062 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368173 9 N 9.351332 12.707423 13.182716 9.039074 10.166460 10 C 7.187359 5.883311 6.222966 4.058815 2.081342 11 C 6.600508 4.068691 5.244371 3.787531 1.347138 12 C 4.086389 3.019578 5.827838 2.423105 1.444258 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601634 2.954919 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256627 17 C 1.715562 6.333322 9.534109 4.991321 5.910105 18 C 2.544037 6.352751 8.790160 4.090194 5.328093 19 C 8.191613 11.589315 12.279610 8.003520 9.164540 20 C 3.984007 7.639902 9.493463 4.770419 6.039047 21 C 4.701755 8.728522 10.848169 6.091725 7.029847 22 C 6.076025 9.956761 11.648559 6.980422 7.942029 23 C 6.766863 10.229109 11.236554 6.788436 7.994265 24 C 6.296975 9.321826 9.933923 5.631895 7.136051 25 C 4.981517 8.000379 8.992357 4.493160 6.111233 26 C 5.262797 2.376571 3.625742 2.356061 3.029705 27 C 6.423864 3.626120 2.347927 2.645131 3.669790 28 C 7.592985 4.080524 1.342497 4.030981 4.693088 29 C 7.835977 3.617952 2.350964 4.944109 5.172415 30 C 6.920045 2.344263 3.608636 4.795567 4.737567 31 C 5.599677 1.355821 4.067471 3.684480 3.704402 32 H 7.964636 6.958417 6.885647 4.787623 3.123314 33 H 6.800491 3.471057 5.011623 4.268148 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833745 37 H 4.426247 8.734611 11.373304 6.590906 7.275854 38 H 6.774121 10.818145 12.696040 8.001199 8.788934 39 H 7.122380 9.764969 9.777237 5.820656 7.467530 40 H 4.923665 7.381796 7.984331 3.644908 5.616422 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869627 4.505945 2.593898 5.987967 6.142119 43 H 7.358560 2.554592 4.508891 5.765124 5.469802 44 H 4.161939 2.314437 6.137414 3.360147 2.074141 45 H 3.484486 3.837620 6.773775 2.732957 2.039984 46 H 4.214183 4.653054 5.476695 2.616751 5.173928 47 H 3.468728 4.393657 6.576746 3.938781 5.960585 48 H 4.611242 3.474212 4.883682 3.353693 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165460 11.236701 7.634363 0.000000 10 C 1.321554 1.358126 5.708954 9.921083 0.000000 11 C 2.204493 1.320416 5.658971 11.327888 2.085245 12 C 2.429163 3.602034 3.377885 10.060017 3.468596 13 C 3.304728 4.413364 2.976944 10.026384 4.294694 14 C 4.604098 5.899598 2.479499 10.055602 5.724805 15 C 5.738565 6.934630 3.173099 10.363783 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961918 17 C 5.991117 8.019433 2.306489 7.761469 7.307845 18 C 5.207085 7.343689 1.378452 6.864030 6.510042 19 C 8.227799 10.359736 6.488553 1.162767 9.069258 20 C 5.596147 7.837630 2.462670 5.394484 6.811155 21 C 6.499776 8.758633 3.732142 4.832547 7.670003 22 C 7.229048 9.479596 4.877441 3.510003 8.287633 23 C 7.167887 9.369258 5.090806 2.592461 8.130419 24 C 6.354246 8.509261 4.251785 3.512689 7.318698 25 C 5.518065 7.705804 2.870711 4.835513 6.619386 26 C 4.054979 4.392933 4.434674 11.366152 4.686266 27 C 4.436872 4.494137 5.194003 11.538952 4.815099 28 C 5.530634 5.086081 6.543594 12.854688 5.677268 29 C 6.223351 5.561142 7.216237 13.942408 6.358488 30 C 5.958083 5.475215 6.695392 13.809965 6.260958 31 C 4.942625 4.912743 5.369342 12.587755 5.475553 32 H 2.100226 2.150186 6.322126 9.609735 1.081661 33 H 3.233278 2.147509 6.161334 12.277506 3.145338 34 H 3.209973 4.980015 1.939926 8.177891 4.338843 35 H 5.084201 6.145839 3.322881 10.951375 6.147522 36 H 6.857959 8.908131 3.349940 7.715724 8.158539 37 H 6.858452 9.077652 4.072215 5.636127 8.055313 38 H 8.055214 10.287861 5.836286 3.489895 9.081700 39 H 6.624996 8.659595 4.892237 3.495314 7.467114 40 H 5.117317 7.194107 2.523076 5.650477 6.195236 41 H 4.219165 4.538853 4.937981 10.732929 4.603419 42 H 7.173532 6.291073 8.289605 14.944957 7.188418 43 H 6.753635 6.154171 7.454869 14.720713 7.032644 44 H 3.256412 3.964566 4.097180 10.995522 4.117108 45 H 2.506690 4.183898 2.765153 9.239661 3.738894 46 H 5.634495 6.952886 2.992054 9.638428 6.658673 47 H 6.632910 7.925448 3.468262 10.536382 7.740585 48 H 6.093630 6.953547 4.180965 11.328251 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208061 4.788190 4.820246 3.915466 4.674637 18 C 6.664436 4.388020 4.275554 3.671817 4.348053 19 C 10.364851 8.981352 8.941568 8.924031 9.262674 20 C 7.375873 5.370804 5.290337 4.935095 5.478711 21 C 8.362473 6.411688 6.534263 6.147633 6.770245 22 C 9.241442 7.494047 7.602559 7.346153 7.885110 23 C 9.245749 7.690040 7.640430 7.546369 7.933468 24 C 8.361130 6.846783 6.609623 6.600960 6.870147 25 C 7.384988 5.646641 5.353182 5.238645 5.560282 26 C 3.315796 2.517402 1.524938 2.537701 2.999465 27 C 3.722363 3.583840 2.533580 3.623594 3.667085 28 C 4.395222 4.725833 3.809248 4.771639 4.660695 29 C 4.718079 5.085877 4.353233 5.125937 5.099412 30 C 4.397953 4.398238 3.851349 4.424174 4.640330 31 C 3.703080 3.113825 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221578 6.626675 7.632718 33 H 1.081136 2.864008 3.581320 4.878671 5.915726 34 H 4.348762 2.649792 1.923948 2.490864 3.089811 35 H 4.926142 2.741779 2.169481 1.093748 2.155305 36 H 8.127589 5.746483 5.879531 4.951717 5.673784 37 H 8.603173 6.560208 6.823124 6.313144 7.049165 38 H 10.077585 8.354355 8.563927 8.277703 8.864931 39 H 8.611832 7.306297 6.952694 7.077456 7.211570 40 H 6.836951 5.159954 4.636927 4.613519 4.786609 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551331 6.133885 5.437070 6.177025 6.063773 43 H 5.053263 5.079350 4.700524 5.098659 5.352888 44 H 2.733065 1.091520 2.188689 2.822059 4.231916 45 H 3.303838 1.091504 2.178040 2.727100 4.173356 46 H 6.063204 4.221516 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883449 8.762108 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531328 6.856555 6.616184 11.505547 7.773930 32 H 6.741479 7.896119 7.011023 8.851163 7.099606 33 H 5.736689 7.635852 7.223045 11.285545 8.081091 34 H 2.449661 4.201276 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878354 44 H 3.392245 5.150901 5.019924 9.901020 6.141738 45 H 2.548465 3.918955 3.537077 8.146962 4.487899 46 H 2.767501 4.802511 4.192122 8.574530 5.087120 47 H 2.691466 4.483705 4.393809 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939984 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095535 11.006749 10.743110 9.501252 8.437990 29 C 10.854741 11.865672 11.728575 10.541308 9.396685 30 C 10.334806 11.445418 11.470923 10.378062 9.144921 31 C 8.979956 10.114076 10.200402 9.159574 7.895180 32 H 7.863298 8.312593 8.054153 7.301069 6.793804 33 H 9.097817 10.059926 10.117566 9.212713 8.157616 34 H 5.122243 6.015263 5.862928 4.746634 3.557310 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419058 6.433210 42 H 11.932233 12.932258 12.766457 11.558662 10.435716 43 H 11.063363 12.226206 12.334884 11.287918 10.022107 44 H 7.104921 8.264795 8.581038 7.804134 6.566948 45 H 5.426155 6.531047 6.836345 6.118653 4.925810 46 H 6.444850 7.430748 7.308465 6.149039 4.919365 47 H 6.777238 7.931295 8.083851 7.115993 5.805097 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657084 6.495048 7.264915 7.268801 33 H 3.143995 3.636066 4.050603 4.069358 3.624401 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343107 9.152544 10.522689 11.167984 10.523674 38 H 10.065123 10.645787 12.031856 12.861335 12.395028 39 H 8.165857 8.204616 9.489122 10.621763 10.600060 40 H 5.909446 6.141767 7.481197 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462139 4.492180 5.717541 6.138478 5.431931 46 H 3.323529 3.655206 4.737287 5.442464 5.225144 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127967 4.160725 0.000000 34 H 4.436906 4.969705 4.928088 0.000000 35 H 2.830113 7.123371 4.804311 3.491884 0.000000 36 H 7.853702 8.695383 8.562219 5.242913 5.204745 37 H 9.145809 8.313569 9.276315 5.649052 6.816202 38 H 11.047821 9.062198 10.901351 7.037913 8.943673 39 H 9.458319 7.363590 9.485134 5.033721 8.086497 40 H 7.138348 6.440917 7.567575 2.774446 5.629780 41 H 3.369232 5.303936 4.179171 3.168276 4.521699 42 H 3.390745 8.052881 4.836582 6.932970 6.062351 43 H 2.135914 8.060528 4.146362 6.558652 4.573267 44 H 2.800123 5.152981 2.699875 3.637905 2.572081 45 H 4.103609 4.586086 3.797628 2.551768 3.016622 46 H 4.248951 7.402229 6.237021 2.666753 3.062500 47 H 4.430938 8.585880 6.843242 3.901287 2.516596 48 H 3.068135 7.892713 5.739310 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816855 10.106216 7.358999 5.454652 42 H 11.094028 12.251230 13.933187 11.597895 9.507644 43 H 9.722777 11.168855 13.144514 11.562292 9.247843 44 H 6.042586 7.113400 9.072098 8.320245 6.123782 45 H 4.824920 5.522143 7.348645 6.693036 4.614300 46 H 5.813764 6.882155 8.457146 6.374394 4.037644 47 H 5.373989 6.966364 8.862336 7.533047 5.145564 48 H 6.703997 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522599 0.000000 45 H 4.568101 7.197554 6.081200 1.773212 0.000000 46 H 3.496104 6.397845 6.060034 4.768067 4.402618 47 H 4.898590 6.877921 5.989141 4.920125 4.819584 48 H 3.556895 5.136202 4.548395 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717416672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 1609. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000189 -0.000000733 -0.000000657 2 9 0.000000088 -0.000000026 -0.000000020 3 9 0.000000816 0.000001211 0.000000456 4 8 0.000000260 0.000000245 0.000000143 5 7 -0.000000243 -0.000000183 0.000000171 6 7 -0.000000704 0.000000685 0.000000925 7 7 -0.000000344 0.000000301 0.000000770 8 7 -0.000000056 -0.000000269 -0.000000254 9 7 -0.000000316 -0.000000395 -0.000000083 10 6 -0.000000463 0.000000372 0.000001012 11 6 -0.000000861 0.000000804 0.000001255 12 6 -0.000000197 -0.000000174 0.000000049 13 6 -0.000000011 0.000000173 0.000000057 14 6 0.000000199 -0.000000128 -0.000000351 15 6 0.000000586 -0.000000017 -0.000000489 16 6 0.000000143 -0.000000440 -0.000000423 17 6 -0.000000139 -0.000000837 -0.000000658 18 6 -0.000000056 -0.000000647 -0.000000421 19 6 -0.000000145 -0.000000566 0.000000008 20 6 -0.000000174 -0.000000527 -0.000000352 21 6 -0.000000432 -0.000000752 -0.000000554 22 6 -0.000000553 -0.000000681 -0.000000272 23 6 -0.000000313 -0.000000420 -0.000000256 24 6 -0.000000057 -0.000000189 -0.000000390 25 6 -0.000000066 -0.000000223 -0.000000224 26 6 0.000000225 0.000000371 0.000000116 27 6 0.000000449 0.000000707 0.000000281 28 6 0.000000574 0.000000930 0.000000390 29 6 0.000000585 0.000000832 0.000000275 30 6 0.000000362 0.000000527 0.000000182 31 6 0.000000204 0.000000281 0.000000126 32 1 -0.000000681 0.000000543 0.000001126 33 1 -0.000000383 0.000000426 0.000000753 34 1 0.000000113 0.000000141 0.000000035 35 1 0.000000129 -0.000000238 -0.000000373 36 1 -0.000000321 -0.000001091 -0.000000734 37 1 -0.000000516 -0.000001012 -0.000000484 38 1 -0.000000591 -0.000000955 -0.000000325 39 1 0.000000131 -0.000000023 -0.000000060 40 1 0.000000170 -0.000000077 -0.000000151 41 1 0.000000482 0.000000773 0.000000293 42 1 0.000000686 0.000001021 0.000000367 43 1 0.000000329 0.000000446 0.000000134 44 1 -0.000000367 -0.000000119 0.000000163 45 1 -0.000000408 -0.000000212 0.000000111 46 1 0.000000663 0.000000145 -0.000000460 47 1 0.000000674 -0.000000176 -0.000000756 48 1 0.000000719 0.000000176 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000065 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= -1.00D-11 DEPred=-1.17D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.77883413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00001 -0.00001 3.11226 D10 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00409 D11 -3.13706 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0.00000 0.00000 -3.14080 D85 0.00636 -0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 -0.00000 0.00000 0.00000 0.00000 -3.11529 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-2.230134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976570 6.690077 2 9 0 -2.017280 10.804795 2.789885 3 9 0 2.371023 9.380288 -0.060155 4 8 0 1.086116 8.435275 4.457243 5 7 0 1.114028 11.201019 5.099615 6 7 0 2.097939 10.929553 5.983441 7 7 0 2.721413 12.601919 4.591115 8 7 0 -0.484285 7.381151 6.490646 9 7 0 3.759684 4.203433 11.983763 10 6 0 3.035310 11.794287 5.636920 11 6 0 1.504531 12.195406 4.278955 12 6 0 -0.112852 10.439032 5.104448 13 6 0 -0.055270 9.197290 4.171209 14 6 0 -1.348768 8.336825 4.372329 15 6 0 -1.355673 7.109364 3.451677 16 6 0 -1.468504 7.891448 5.803965 17 6 0 -2.181125 7.280784 8.049670 18 6 0 -0.860603 7.035205 7.770816 19 6 0 2.978826 4.687698 11.271179 20 6 0 0.126612 6.441836 8.683642 21 6 0 -0.106610 6.377080 10.065287 22 6 0 0.822436 5.801274 10.916239 23 6 0 2.016669 5.281563 10.396188 24 6 0 2.265145 5.349544 9.018671 25 6 0 1.326785 5.924720 8.175829 26 6 0 0.059178 9.650889 2.719800 27 6 0 1.176792 9.302226 1.959865 28 6 0 1.284517 9.731907 0.645656 29 6 0 0.311474 10.509842 0.036799 30 6 0 -0.808048 10.865454 0.782487 31 6 0 -0.913194 10.435047 2.095240 32 1 0 3.978287 11.847481 6.164136 33 1 0 0.877801 12.587145 3.489902 34 1 0 0.930484 8.013152 5.323460 35 1 0 -2.212015 8.965296 4.135443 36 1 0 -2.731214 7.072882 8.956083 37 1 0 -1.014758 6.796954 10.485666 38 1 0 0.635315 5.758326 11.983835 39 1 0 3.189806 4.949181 8.616818 40 1 0 1.514904 5.971647 7.109106 41 1 0 1.957089 8.698102 2.405429 42 1 0 0.430832 10.827310 -0.992943 43 1 0 -1.601445 11.471643 0.359178 44 1 0 -0.937911 11.093211 4.816797 45 1 0 -0.267791 10.114797 6.135101 46 1 0 -0.468122 6.498715 3.631734 47 1 0 -2.243966 6.499157 3.635054 48 1 0 -1.360421 7.415287 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435505 3.911131 5.614118 2.839500 0.000000 6 N 5.901480 5.210508 6.244986 3.094266 1.350156 7 N 7.622751 5.378597 5.668861 4.478062 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368176 9 N 9.351331 12.707426 13.182722 9.039079 10.166474 10 C 7.187336 5.883313 6.222968 4.058812 2.081342 11 C 6.600487 4.068696 5.244385 3.787537 1.347137 12 C 4.086370 3.019575 5.827838 2.423105 1.444259 13 C 4.035695 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846807 15 C 3.717683 3.812074 5.601636 2.954918 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256623 17 C 1.715563 6.333312 9.534108 4.991317 5.910085 18 C 2.544038 6.352746 8.790160 4.090192 5.328085 19 C 8.191612 11.589319 12.279615 8.003524 9.164553 20 C 3.984007 7.639900 9.493464 4.770419 6.039045 21 C 4.701756 8.728505 10.848156 6.091709 7.029811 22 C 6.076025 9.956749 11.648549 6.980409 7.942002 23 C 6.766862 10.229110 11.236558 6.788438 7.994273 24 C 6.296973 9.321841 9.933941 5.631915 7.136094 25 C 4.981515 8.000394 8.992375 4.493182 6.111276 26 C 5.262791 2.376571 3.625742 2.356062 3.029708 27 C 6.423861 3.626120 2.347927 2.645132 3.669793 28 C 7.592982 4.080524 1.342497 4.030982 4.693091 29 C 7.835973 3.617952 2.350964 4.944110 5.172420 30 C 6.920038 2.344263 3.608636 4.795567 4.737571 31 C 5.599668 1.355821 4.067471 3.684480 3.704405 32 H 7.964613 6.958419 6.885647 4.787617 3.123314 33 H 6.800472 3.471065 5.011641 4.268157 2.137364 34 H 4.126050 4.785561 5.738251 0.976084 3.200983 35 H 2.840240 2.287401 6.227318 3.355912 4.121971 36 H 2.450495 7.242850 10.613646 6.055384 6.833721 37 H 4.426249 8.734580 11.373278 6.590876 7.275786 38 H 6.774122 10.818125 12.696022 8.001178 8.788888 39 H 7.122378 9.764995 9.777268 5.820690 7.467600 40 H 4.923661 7.381824 7.984364 3.644955 5.616502 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505946 2.593898 5.987968 6.142124 43 H 7.358552 2.554592 4.508891 5.765124 5.469806 44 H 4.161921 2.314432 6.137410 3.360147 2.074141 45 H 3.484460 3.837614 6.773776 2.732959 2.039984 46 H 4.214195 4.653056 5.476700 2.616751 5.173929 47 H 3.468747 4.393657 6.576747 3.938782 5.960585 48 H 4.611253 3.474215 4.883682 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417725 6.414135 0.000000 9 N 9.165476 11.236717 7.634363 0.000000 10 C 1.321554 1.358127 5.708955 9.921098 0.000000 11 C 2.204493 1.320416 5.658976 11.327903 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304728 4.413364 2.976945 10.026389 4.294693 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173093 10.363773 6.782664 16 C 4.688476 6.419887 1.304078 8.895240 5.961912 17 C 5.991094 8.019411 2.306489 7.761468 7.307822 18 C 5.207074 7.343680 1.378451 6.864030 6.510031 19 C 8.227812 10.359749 6.488553 1.162767 9.069271 20 C 5.596143 7.837626 2.462670 5.394483 6.811150 21 C 6.499732 8.758589 3.732138 4.832547 7.669956 22 C 7.229015 9.479561 4.877438 3.510004 8.287595 23 C 7.167896 9.369266 5.090806 2.592462 8.130427 24 C 6.354296 8.509311 4.251788 3.512689 7.318751 25 C 5.518115 7.705851 2.870716 4.835513 6.619436 26 C 4.054982 4.392937 4.434675 11.366157 4.686268 27 C 4.436875 4.494141 5.194004 11.538957 4.815100 28 C 5.530638 5.086087 6.543594 12.854693 5.677271 29 C 6.223356 5.561150 7.216237 13.942413 6.358493 30 C 5.958087 5.475222 6.695392 13.809970 6.260963 31 C 4.942628 4.912749 5.369342 12.587759 5.475557 32 H 2.100226 2.150186 6.322125 9.609751 1.081661 33 H 3.233278 2.147509 6.161340 12.277522 3.145338 34 H 3.209972 4.980014 1.939928 8.177894 4.338840 35 H 5.084201 6.145842 3.322882 10.951376 6.147523 36 H 6.857931 8.908105 3.349940 7.715720 8.158511 37 H 6.858374 9.077572 4.072207 5.636128 8.055230 38 H 8.055159 10.287802 5.836282 3.489896 9.081637 39 H 6.625081 8.659681 4.892243 3.495314 7.467205 40 H 5.117410 7.194195 2.523085 5.650477 6.195329 41 H 4.219168 4.538854 4.937982 10.732934 4.603418 42 H 7.173537 6.291082 8.289605 14.944962 7.188424 43 H 6.753639 6.154179 7.454869 14.720718 7.032649 44 H 3.256413 3.964566 4.097186 10.995537 4.117109 45 H 2.506692 4.183898 2.765159 9.239677 3.738896 46 H 5.634494 6.952887 2.992045 9.638415 6.658670 47 H 6.632908 7.925450 3.468256 10.536370 7.740583 48 H 6.093630 6.953550 4.180960 11.328241 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381314 1.554404 0.000000 14 C 4.799863 2.546127 1.566521 0.000000 15 C 5.893469 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208041 4.788175 4.820240 3.915466 4.674644 18 C 6.664429 4.388016 4.275552 3.671816 4.348052 19 C 10.364864 8.981363 8.941573 8.924031 9.262665 20 C 7.375872 5.370805 5.290337 4.935094 5.478707 21 C 8.362435 6.411662 6.534247 6.147628 6.770246 22 C 9.241413 7.494029 7.602547 7.346149 7.885109 23 C 9.245758 7.690049 7.640433 7.546368 7.933460 24 C 8.361176 6.846816 6.609642 6.600963 6.870132 25 C 7.385033 5.646675 5.353202 5.238649 5.560268 26 C 3.315807 2.517401 1.524938 2.537701 2.999466 27 C 3.722375 3.583840 2.533580 3.623594 3.667087 28 C 4.395235 4.725832 3.809248 4.771639 4.660697 29 C 4.718093 5.085876 4.353233 5.125937 5.099414 30 C 4.397964 4.398236 3.851348 4.424173 4.640332 31 C 3.703090 3.113824 2.564707 3.126883 3.618823 32 H 3.129604 4.454670 5.221575 6.626673 7.632714 33 H 1.081136 2.864008 3.581329 4.878679 5.915738 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926146 2.741779 2.169481 1.093748 2.155305 36 H 8.127565 5.746466 5.879524 4.951718 5.673793 37 H 8.603102 6.560158 6.823093 6.313133 7.049172 38 H 10.077534 8.354323 8.563907 8.277696 8.864934 39 H 8.611909 7.306350 6.952726 7.077463 7.211550 40 H 6.837034 5.160016 4.636967 4.613527 4.786586 41 H 3.993249 3.821020 2.723372 3.863665 3.820094 42 H 5.551345 6.133884 5.437069 6.177025 6.063775 43 H 5.053274 5.079349 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822060 4.231916 45 H 3.303836 1.091503 2.178040 2.727098 4.173354 46 H 6.063212 4.221516 2.782766 2.168563 1.092273 47 H 6.849313 4.714168 3.515363 2.173011 1.093181 48 H 5.880304 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761992 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381997 28 C 6.129810 8.534524 7.914648 11.883453 8.762108 29 C 6.579097 8.991438 8.559315 12.931489 9.557758 30 C 5.873343 8.218707 7.969336 12.748245 9.103309 31 C 4.531325 6.856549 6.616181 11.505551 7.773929 32 H 6.741472 7.896095 7.011011 8.851176 7.099599 33 H 5.736689 7.635835 7.223040 11.285559 8.081091 34 H 2.449661 4.201273 3.186522 7.115455 3.795532 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882596 4.633901 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917900 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777414 8.669671 13.640841 9.878352 44 H 3.392244 5.150888 5.019922 9.901034 6.141741 45 H 2.548459 3.918935 3.537072 8.146976 4.487901 46 H 2.767501 4.802517 4.192120 8.574518 5.087114 47 H 2.691467 4.483718 4.393811 9.427054 5.577739 48 H 3.436175 5.707923 5.404757 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043723 9.087558 9.047083 7.940002 6.727511 27 C 8.712144 9.622830 9.383106 8.163023 7.075892 28 C 10.095521 11.006738 10.743114 9.501269 8.438007 29 C 10.854726 11.865661 11.728578 10.541325 9.396702 30 C 10.334791 11.445407 11.470925 10.378078 9.144937 31 C 8.979940 10.114064 10.200404 9.159590 7.895196 32 H 7.863247 8.312551 8.054160 7.301124 6.793855 33 H 9.097783 10.059900 10.117575 9.212756 8.157659 34 H 5.122228 6.015252 5.862930 4.746653 3.557332 35 H 6.804017 8.074536 8.405271 7.547485 6.171947 36 H 2.933090 4.252954 5.274951 5.285585 4.288872 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265556 9.061619 8.690715 7.419078 6.433230 42 H 11.932219 12.932247 12.766460 11.558678 10.435732 43 H 11.063347 12.226194 12.334886 11.287933 10.022121 44 H 7.104900 8.264781 8.581049 7.804167 6.566981 45 H 5.426129 6.531031 6.836357 6.118691 4.925849 46 H 6.444850 7.430746 7.308453 6.149019 4.919346 47 H 6.777248 7.931300 8.083841 7.115970 5.805074 48 H 7.833632 8.935937 8.936109 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495049 7.264919 7.268805 33 H 3.144010 3.636083 4.050622 4.069378 3.624418 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318025 9.605192 10.031165 9.213568 37 H 8.343078 9.152516 10.522662 11.167956 10.523645 38 H 10.065104 10.645768 12.031837 12.861315 12.395009 39 H 8.165887 8.204648 9.489153 10.621792 10.600088 40 H 5.909481 6.141804 7.481231 8.488874 8.328959 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042821 45 H 3.462138 4.492180 5.717541 6.138477 5.431928 46 H 3.323532 3.655210 4.737292 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127982 4.160726 0.000000 34 H 4.436906 4.969700 4.928095 0.000000 35 H 2.830111 7.123371 4.804318 3.491885 0.000000 36 H 7.853695 8.695353 8.562197 5.242908 5.204745 37 H 9.145780 8.313480 9.276249 5.649024 6.816191 38 H 11.047801 9.062128 10.901305 7.037894 8.943668 39 H 9.458347 7.363688 9.485206 5.033752 8.086506 40 H 7.138379 6.441013 7.567652 2.774495 5.629790 41 H 3.369232 5.303933 4.179186 3.168277 4.521699 42 H 3.390745 8.052885 4.836600 6.932971 6.062349 43 H 2.135914 8.060533 4.146377 6.558652 4.573264 44 H 2.800119 5.152984 2.699870 3.637907 2.572082 45 H 4.103606 4.586089 3.797626 2.551772 3.016619 46 H 4.248954 7.402223 6.237035 2.666750 3.062500 47 H 4.430938 8.585876 6.843252 3.901286 2.516596 48 H 3.068137 7.892709 5.739325 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315595 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958041 2.474657 0.000000 41 H 8.217822 8.816829 10.106198 7.359032 5.454692 42 H 11.094025 12.251203 13.933168 11.597924 9.507674 43 H 9.722770 11.168826 13.144494 11.562319 9.247871 44 H 6.042571 7.113354 9.072071 8.320295 6.123839 45 H 4.824898 5.522088 7.348614 6.693093 4.614367 46 H 5.813773 6.882162 8.457147 6.374367 4.037612 47 H 5.374005 6.966385 8.862349 7.533013 5.145524 48 H 6.704006 8.113990 9.926098 8.087152 5.701074 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522594 0.000000 45 H 4.568104 7.197553 6.081196 1.773211 0.000000 46 H 3.496108 6.397850 6.060037 4.768068 4.402617 47 H 4.898592 6.877922 5.989141 4.920126 4.819581 48 H 3.556894 5.136204 4.548398 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715949261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000018 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2015 74. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000037 -0.000000818 -0.000000630 2 9 -0.000000004 0.000000016 -0.000000077 3 9 0.000000747 0.000001233 0.000000506 4 8 0.000000094 0.000000378 0.000000081 5 7 -0.000000567 0.000000673 0.000001047 6 7 -0.000000346 -0.000000320 0.000000331 7 7 -0.000000851 0.000000898 0.000001308 8 7 0.000000076 -0.000000371 -0.000000319 9 7 -0.000000351 -0.000000417 -0.000000093 10 6 -0.000000803 0.000000538 0.000000974 11 6 -0.000000029 -0.000000120 0.000000144 12 6 -0.000000373 0.000000211 0.000000432 13 6 0.000000232 -0.000000008 -0.000000001 14 6 0.000000237 -0.000000153 -0.000000285 15 6 0.000000593 0.000000054 -0.000000522 16 6 -0.000000017 -0.000000299 -0.000000385 17 6 -0.000000242 -0.000000890 -0.000000566 18 6 -0.000000152 -0.000000480 -0.000000471 19 6 -0.000000394 -0.000000315 -0.000000251 20 6 -0.000000180 -0.000000545 -0.000000418 21 6 -0.000000347 -0.000000841 -0.000000278 22 6 -0.000000403 -0.000000801 -0.000000373 23 6 -0.000000219 -0.000000505 -0.000000239 24 6 0.000000000 -0.000000230 0.000000012 25 6 0.000000013 -0.000000231 -0.000000231 26 6 0.000000303 0.000000394 0.000000145 27 6 0.000000459 0.000000684 0.000000254 28 6 0.000000637 0.000000911 0.000000279 29 6 0.000000546 0.000000835 0.000000347 30 6 0.000000373 0.000000523 0.000000181 31 6 0.000000263 0.000000322 0.000000018 32 1 -0.000000736 0.000000545 0.000001148 33 1 -0.000000384 0.000000372 0.000000717 34 1 0.000000108 0.000000106 -0.000000003 35 1 0.000000168 -0.000000252 -0.000000350 36 1 -0.000000375 -0.000001080 -0.000000761 37 1 -0.000000565 -0.000001041 -0.000000496 38 1 -0.000000624 -0.000000965 -0.000000422 39 1 0.000000080 0.000000051 -0.000000081 40 1 0.000000199 -0.000000032 -0.000000225 41 1 0.000000488 0.000000750 0.000000314 42 1 0.000000679 0.000001021 0.000000380 43 1 0.000000353 0.000000444 0.000000118 44 1 -0.000000337 -0.000000147 0.000000231 45 1 -0.000000385 -0.000000222 0.000000169 46 1 0.000000685 0.000000134 -0.000000439 47 1 0.000000676 -0.000000179 -0.000000750 48 1 0.000000710 0.000000166 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000070 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= 4.68D-11 DEPred=-2.23D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.17448865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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 0.000026 0.000004 NO Predicted change in Energy=-2.311992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976560 6.690077 2 9 0 -2.017276 10.804806 2.789889 3 9 0 2.371015 9.380274 -0.060157 4 8 0 1.086112 8.435269 4.457242 5 7 0 1.114040 11.201014 5.099608 6 7 0 2.097954 10.929546 5.983430 7 7 0 2.721426 12.601909 4.591100 8 7 0 -0.484288 7.381159 6.490651 9 7 0 3.759690 4.203449 11.983766 10 6 0 3.035323 11.794281 5.636906 11 6 0 1.504546 12.195392 4.278938 12 6 0 -0.112843 10.439032 5.104451 13 6 0 -0.055271 9.197290 4.171211 14 6 0 -1.348773 8.336832 4.372334 15 6 0 -1.355688 7.109373 3.451680 16 6 0 -1.468508 7.891453 5.803970 17 6 0 -2.181133 7.280771 8.049669 18 6 0 -0.860608 7.035203 7.770818 19 6 0 2.978831 4.687711 11.271181 20 6 0 0.126609 6.441836 8.683645 21 6 0 -0.106633 6.377037 10.065284 22 6 0 0.822415 5.801235 10.916236 23 6 0 2.016671 5.281571 10.396191 24 6 0 2.265166 5.349595 9.018680 25 6 0 1.326804 5.924766 8.175838 26 6 0 0.059176 9.650889 2.719802 27 6 0 1.176787 9.302219 1.959865 28 6 0 1.284513 9.731899 0.645655 29 6 0 0.311473 10.509840 0.036800 30 6 0 -0.808046 10.865458 0.782489 31 6 0 -0.913193 10.435052 2.095243 32 1 0 3.978301 11.847476 6.164121 33 1 0 0.877815 12.587127 3.489884 34 1 0 0.930479 8.013148 5.323459 35 1 0 -2.212016 8.965308 4.135451 36 1 0 -2.731224 7.072864 8.956079 37 1 0 -1.014800 6.796873 10.485661 38 1 0 0.635278 5.758254 11.983827 39 1 0 3.189846 4.949268 8.616830 40 1 0 1.514940 5.971725 7.109119 41 1 0 1.957081 8.698091 2.405427 42 1 0 0.430831 10.827307 -0.992942 43 1 0 -1.601440 11.471651 0.359181 44 1 0 -0.937901 11.093215 4.816806 45 1 0 -0.267775 10.114798 6.135105 46 1 0 -0.468138 6.498719 3.631732 47 1 0 -2.243983 6.499169 3.635060 48 1 0 -1.360439 7.415297 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245679 4.790711 0.000000 5 N 5.435524 3.911129 5.614113 2.839500 0.000000 6 N 5.901502 5.210507 6.244978 3.094267 1.350156 7 N 7.622771 5.378591 5.668855 4.478064 2.191980 8 N 2.556527 5.269446 7.420398 2.777059 4.368175 9 N 9.351332 12.707424 13.182717 9.039075 10.166465 10 C 7.187358 5.883310 6.222963 4.058817 2.081342 11 C 6.600506 4.068689 5.244369 3.787532 1.347138 12 C 4.086387 3.019579 5.827838 2.423105 1.444258 13 C 4.035701 2.888187 4.881067 1.401872 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717673 3.812072 5.601634 2.954918 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256627 17 C 1.715562 6.333321 9.534109 4.991320 5.910104 18 C 2.544037 6.352751 8.790160 4.090194 5.328093 19 C 8.191612 11.589317 12.279610 8.003521 9.164545 20 C 3.984007 7.639902 9.493463 4.770419 6.039049 21 C 4.701755 8.728521 10.848167 6.091724 7.029846 22 C 6.076025 9.956761 11.648558 6.980421 7.942029 23 C 6.766863 10.229110 11.236554 6.788436 7.994269 24 C 6.296974 9.321829 9.933925 5.631898 7.136058 25 C 4.981517 8.000382 8.992359 4.493163 6.111240 26 C 5.262796 2.376571 3.625742 2.356061 3.029704 27 C 6.423863 3.626120 2.347927 2.645131 3.669789 28 C 7.592985 4.080524 1.342497 4.030981 4.693086 29 C 7.835977 3.617952 2.350964 4.944109 5.172414 30 C 6.920045 2.344263 3.608636 4.795567 4.737566 31 C 5.599676 1.355821 4.067471 3.684480 3.704401 32 H 7.964635 6.958416 6.885644 4.787625 3.123314 33 H 6.800487 3.471054 5.011621 4.268149 2.137364 34 H 4.126053 4.785562 5.738249 0.976084 3.200984 35 H 2.840241 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833743 37 H 4.426248 8.734609 11.373301 6.590903 7.275849 38 H 6.774121 10.818144 12.696038 8.001197 8.788932 39 H 7.122380 9.764973 9.777240 5.820660 7.467540 40 H 4.923664 7.381800 7.984334 3.644913 5.616433 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869627 4.505945 2.593898 5.987967 6.142118 43 H 7.358560 2.554592 4.508891 5.765123 5.469801 44 H 4.161935 2.314438 6.137415 3.360147 2.074141 45 H 3.484484 3.837621 6.773774 2.732956 2.039984 46 H 4.214185 4.653054 5.476696 2.616751 5.173928 47 H 3.468730 4.393657 6.576746 3.938781 5.960585 48 H 4.611243 3.474212 4.883682 3.353692 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414136 0.000000 9 N 9.165467 11.236710 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921092 0.000000 11 C 2.204493 1.320416 5.658973 11.327894 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468596 13 C 3.304728 4.413364 2.976944 10.026385 4.294694 14 C 4.604098 5.899598 2.479499 10.055602 5.724805 15 C 5.738565 6.934630 3.173098 10.363781 6.782666 16 C 4.688482 6.419891 1.304078 8.895240 5.961918 17 C 5.991117 8.019432 2.306489 7.761469 7.307845 18 C 5.207087 7.343691 1.378452 6.864030 6.510045 19 C 8.227805 10.359744 6.488553 1.162767 9.069266 20 C 5.596150 7.837633 2.462670 5.394484 6.811160 21 C 6.499775 8.758633 3.732142 4.832547 7.670003 22 C 7.229049 9.479597 4.877441 3.510003 8.287634 23 C 7.167893 9.369265 5.090806 2.592462 8.130426 24 C 6.354255 8.509272 4.251786 3.512689 7.318710 25 C 5.518075 7.705813 2.870712 4.835513 6.619397 26 C 4.054978 4.392932 4.434674 11.366153 4.686265 27 C 4.436870 4.494136 5.194004 11.538953 4.815098 28 C 5.530631 5.086080 6.543594 12.854689 5.677266 29 C 6.223349 5.561139 7.216237 13.942408 6.358486 30 C 5.958081 5.475212 6.695392 13.809966 6.260956 31 C 4.942624 4.912741 5.369343 12.587756 5.475552 32 H 2.100226 2.150186 6.322130 9.609746 1.081661 33 H 3.233278 2.147509 6.161334 12.277512 3.145338 34 H 3.209975 4.980018 1.939927 8.177892 4.338846 35 H 5.084201 6.145839 3.322882 10.951375 6.147522 36 H 6.857959 8.908130 3.349940 7.715724 8.158539 37 H 6.858448 9.077647 4.072214 5.636127 8.055309 38 H 8.055213 10.287860 5.836286 3.489895 9.081699 39 H 6.625010 8.659610 4.892238 3.495314 7.467130 40 H 5.117330 7.194121 2.523077 5.650477 6.195251 41 H 4.219164 4.538853 4.937981 10.732929 4.603418 42 H 7.173529 6.291070 8.289605 14.944957 7.188416 43 H 6.753633 6.154168 7.454870 14.720715 7.032641 44 H 3.256412 3.964565 4.097180 10.995524 4.117107 45 H 2.506690 4.183897 2.765154 9.239662 3.738893 46 H 5.634495 6.952887 2.992052 9.638426 6.658674 47 H 6.632910 7.925448 3.468261 10.536380 7.740586 48 H 6.093630 6.953547 4.180965 11.328250 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799857 2.546127 1.566521 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208060 4.788188 4.820246 3.915466 4.674637 18 C 6.664437 4.388020 4.275554 3.671817 4.348052 19 C 10.364856 8.981353 8.941569 8.924031 9.262672 20 C 7.375876 5.370804 5.290337 4.935094 5.478710 21 C 8.362472 6.411686 6.534261 6.147633 6.770245 22 C 9.241443 7.494046 7.602558 7.346153 7.885109 23 C 9.245754 7.690042 7.640431 7.546369 7.933467 24 C 8.361138 6.846787 6.609625 6.600960 6.870145 25 C 7.384995 5.646645 5.353184 5.238646 5.560280 26 C 3.315795 2.517402 1.524938 2.537701 2.999465 27 C 3.722361 3.583840 2.533580 3.623594 3.667086 28 C 4.395220 4.725833 3.809248 4.771639 4.660695 29 C 4.718076 5.085877 4.353233 5.125938 5.099413 30 C 4.397950 4.398238 3.851349 4.424175 4.640331 31 C 3.703078 3.113826 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221578 6.626676 7.632719 33 H 1.081136 2.864008 3.581320 4.878670 5.915724 34 H 4.348763 2.649793 1.923948 2.490863 3.089810 35 H 4.926141 2.741779 2.169481 1.093748 2.155305 36 H 8.127588 5.746482 5.879530 4.951717 5.673785 37 H 8.603168 6.560203 6.823121 6.313143 7.049166 38 H 10.077583 8.354352 8.563925 8.277702 8.864931 39 H 8.611844 7.306304 6.952698 7.077457 7.211567 40 H 6.836962 5.159962 4.636932 4.613520 4.786606 41 H 3.993238 3.821020 2.723372 3.863664 3.820093 42 H 5.551328 6.133885 5.437070 6.177026 6.063774 43 H 5.053260 5.079351 4.700524 5.098659 5.352889 44 H 2.733065 1.091520 2.188689 2.822059 4.231916 45 H 3.303838 1.091504 2.178040 2.727101 4.173357 46 H 6.063203 4.221516 2.782765 2.168563 1.092273 47 H 6.849306 4.714169 3.515363 2.173012 1.093181 48 H 5.880293 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242071 6.561823 10.547117 7.381997 28 C 6.129811 8.534527 7.914649 11.883449 8.762108 29 C 6.579098 8.991442 8.559317 12.931485 9.557759 30 C 5.873345 8.218713 7.969339 12.748241 9.103311 31 C 4.531328 6.856555 6.616184 11.505548 7.773931 32 H 6.741480 7.896120 7.011026 8.851173 7.099611 33 H 5.736688 7.635851 7.223045 11.285550 8.081093 34 H 2.449661 4.201276 3.186524 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780175 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628323 43 H 6.517762 8.777421 8.669675 13.640838 9.878354 44 H 3.392243 5.150898 5.019922 9.901022 6.141738 45 H 2.548465 3.918954 3.537077 8.146963 4.487899 46 H 2.767501 4.802511 4.192121 8.574528 5.087119 47 H 2.691466 4.483706 4.393809 9.427063 5.577742 48 H 3.436175 5.707918 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939987 6.727495 27 C 8.712157 9.622840 9.383103 8.163007 7.075875 28 C 10.095534 11.006747 10.743111 9.501254 8.437991 29 C 10.854739 11.865671 11.728575 10.541310 9.396687 30 C 10.334805 11.445417 11.470923 10.378064 9.144923 31 C 8.979955 10.114075 10.200402 9.159576 7.895182 32 H 7.863299 8.312596 8.054162 7.301083 6.793816 33 H 9.097816 10.059926 10.117570 9.212720 8.157623 34 H 5.122242 6.015263 5.862928 4.746636 3.557312 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419060 6.433212 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063362 12.226205 12.334885 11.287920 10.022108 44 H 7.104918 8.264793 8.581039 7.804137 6.566951 45 H 5.426153 6.531046 6.836346 6.118657 4.925814 46 H 6.444849 7.430747 7.308463 6.149036 4.919363 47 H 6.777239 7.931295 8.083849 7.115990 5.805094 48 H 7.833632 8.935938 8.936116 7.822010 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495046 7.264913 7.268799 33 H 3.143993 3.636064 4.050601 4.069356 3.624398 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343104 9.152541 10.522686 11.167981 10.523672 38 H 10.065121 10.645786 12.031854 12.861333 12.395027 39 H 8.165860 8.204620 9.489125 10.621766 10.600063 40 H 5.909450 6.141771 7.481201 8.488846 8.328933 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980161 4.918415 4.974909 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431931 46 H 3.323530 3.655206 4.737288 5.442465 5.225144 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127965 4.160725 0.000000 34 H 4.436906 4.969709 4.928089 0.000000 35 H 2.830113 7.123371 4.804309 3.491884 0.000000 36 H 7.853701 8.695383 8.562217 5.242912 5.204745 37 H 9.145807 8.313565 9.276310 5.649049 6.816201 38 H 11.047819 9.062198 10.901349 7.037911 8.943673 39 H 9.458322 7.363608 9.485144 5.033725 8.086498 40 H 7.138352 6.440934 7.567584 2.774451 5.629781 41 H 3.369232 5.303936 4.179171 3.168276 4.521699 42 H 3.390745 8.052878 4.836579 6.932970 6.062351 43 H 2.135914 8.060525 4.146359 6.558652 4.573267 44 H 2.800125 5.152981 2.699875 3.637906 2.572081 45 H 4.103610 4.586085 3.797629 2.551768 3.016623 46 H 4.248952 7.402230 6.237020 2.666752 3.062500 47 H 4.430938 8.585881 6.843240 3.901286 2.516596 48 H 3.068135 7.892713 5.739308 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816852 10.106214 7.359002 5.454656 42 H 11.094028 12.251227 13.933185 11.597898 9.507647 43 H 9.722777 11.168853 13.144513 11.562295 9.247846 44 H 6.042583 7.113394 9.072094 8.320250 6.123788 45 H 4.824919 5.522138 7.348642 6.693042 4.614307 46 H 5.813765 6.882156 8.457145 6.374390 4.037640 47 H 5.373991 6.966365 8.862337 7.533042 5.145559 48 H 6.703998 8.113987 9.926098 8.087168 5.701091 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464560 5.974723 4.522601 0.000000 45 H 4.568101 7.197554 6.081201 1.773212 0.000000 46 H 3.496105 6.397846 6.060034 4.768067 4.402618 47 H 4.898591 6.877922 5.989142 4.920125 4.819585 48 H 3.556895 5.136203 4.548395 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717004310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000017 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1281 220. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000060 -0.000000760 -0.000000672 2 9 0.000000157 -0.000000050 -0.000000033 3 9 0.000000822 0.000001209 0.000000447 4 8 0.000000298 0.000000225 0.000000108 5 7 -0.000000309 -0.000000317 -0.000000090 6 7 -0.000000704 0.000000841 0.000001118 7 7 -0.000000306 0.000000116 0.000000704 8 7 0.000000079 -0.000000268 -0.000000299 9 7 -0.000000213 -0.000000452 0.000000007 10 6 -0.000000339 0.000000430 0.000000966 11 6 -0.000000917 0.000001016 0.000001476 12 6 -0.000000217 -0.000000285 -0.000000044 13 6 -0.000000042 0.000000256 0.000000076 14 6 0.000000209 -0.000000126 -0.000000326 15 6 0.000000574 -0.000000039 -0.000000493 16 6 -0.000000137 -0.000000347 -0.000000575 17 6 -0.000000130 -0.000000802 -0.000000748 18 6 -0.000000154 -0.000000754 -0.000000097 19 6 -0.000000462 -0.000000387 -0.000000265 20 6 -0.000000111 -0.000000524 -0.000000415 21 6 -0.000000437 -0.000000751 -0.000000571 22 6 -0.000000412 -0.000000742 -0.000000293 23 6 -0.000000193 -0.000000477 -0.000000202 24 6 -0.000000110 -0.000000184 -0.000000288 25 6 -0.000000011 -0.000000266 -0.000000124 26 6 0.000000249 0.000000345 0.000000088 27 6 0.000000435 0.000000713 0.000000292 28 6 0.000000582 0.000000912 0.000000429 29 6 0.000000612 0.000000830 0.000000235 30 6 0.000000348 0.000000539 0.000000167 31 6 0.000000109 0.000000284 0.000000235 32 1 -0.000000696 0.000000531 0.000001118 33 1 -0.000000383 0.000000421 0.000000772 34 1 0.000000115 0.000000140 0.000000073 35 1 0.000000144 -0.000000247 -0.000000369 36 1 -0.000000295 -0.000001090 -0.000000745 37 1 -0.000000526 -0.000001004 -0.000000481 38 1 -0.000000607 -0.000000944 -0.000000352 39 1 0.000000086 0.000000003 -0.000000053 40 1 0.000000164 -0.000000072 -0.000000171 41 1 0.000000475 0.000000782 0.000000285 42 1 0.000000687 0.000001024 0.000000358 43 1 0.000000321 0.000000452 0.000000134 44 1 -0.000000352 -0.000000117 0.000000154 45 1 -0.000000404 -0.000000212 0.000000118 46 1 0.000000667 0.000000143 -0.000000462 47 1 0.000000675 -0.000000175 -0.000000757 48 1 0.000000721 0.000000179 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001476 RMS 0.000000506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000085 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -2.96D-11 DEPred=-2.31D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.65758534D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Quartic linear search produced a step of -0.20933. Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 -0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 -0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 -0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 -0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 -0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 -0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 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1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 0.00000 2.10689 A5 2.26234 0.00000 -0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 -0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00439 D101 -3.12682 0.00000 -0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 -0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 -0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.419601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976563 6.690078 2 9 0 -2.017274 10.804806 2.789890 3 9 0 2.371013 9.380270 -0.060159 4 8 0 1.086111 8.435266 4.457242 5 7 0 1.114043 11.201013 5.099608 6 7 0 2.097955 10.929550 5.983433 7 7 0 2.721431 12.601904 4.591094 8 7 0 -0.484289 7.381159 6.490652 9 7 0 3.759691 4.203452 11.983766 10 6 0 3.035327 11.794279 5.636905 11 6 0 1.504548 12.195391 4.278938 12 6 0 -0.112840 10.439030 5.104450 13 6 0 -0.055270 9.197288 4.171210 14 6 0 -1.348774 8.336833 4.372335 15 6 0 -1.355694 7.109374 3.451680 16 6 0 -1.468509 7.891454 5.803970 17 6 0 -2.181132 7.280775 8.049670 18 6 0 -0.860608 7.035205 7.770819 19 6 0 2.978831 4.687713 11.271181 20 6 0 0.126609 6.441838 8.683645 21 6 0 -0.106641 6.377022 10.065283 22 6 0 0.822408 5.801221 10.916234 23 6 0 2.016671 5.281573 10.396191 24 6 0 2.265174 5.349612 9.018682 25 6 0 1.326811 5.924783 8.175840 26 6 0 0.059177 9.650886 2.719801 27 6 0 1.176787 9.302216 1.959864 28 6 0 1.284512 9.731897 0.645654 29 6 0 0.311473 10.509838 0.036800 30 6 0 -0.808046 10.865457 0.782490 31 6 0 -0.913192 10.435051 2.095243 32 1 0 3.978305 11.847475 6.164118 33 1 0 0.877819 12.587125 3.489882 34 1 0 0.930479 8.013145 5.323460 35 1 0 -2.212016 8.965312 4.135453 36 1 0 -2.731224 7.072871 8.956082 37 1 0 -1.014815 6.796844 10.485658 38 1 0 0.635264 5.758227 11.983824 39 1 0 3.189859 4.949297 8.616834 40 1 0 1.514952 5.971754 7.109123 41 1 0 1.957081 8.698087 2.405425 42 1 0 0.430830 10.827306 -0.992942 43 1 0 -1.601439 11.471652 0.359183 44 1 0 -0.937900 11.093212 4.816807 45 1 0 -0.267771 10.114796 6.135104 46 1 0 -0.468145 6.498719 3.631729 47 1 0 -2.243989 6.499172 3.635062 48 1 0 -1.360448 7.415299 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911127 5.614114 2.839503 0.000000 6 N 5.901503 5.210507 6.244984 3.094275 1.350156 7 N 7.622772 5.378589 5.668850 4.478064 2.191980 8 N 2.556527 5.269444 7.420399 2.777059 4.368176 9 N 9.351333 12.707421 13.182716 9.039073 10.166462 10 C 7.187359 5.883309 6.222965 4.058820 2.081342 11 C 6.600506 4.068688 5.244371 3.787535 1.347138 12 C 4.086387 3.019577 5.827837 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006978 5.879845 2.438353 3.846807 15 C 3.717672 3.812069 5.601637 2.954921 5.055371 16 C 1.739097 4.227700 7.165649 2.938621 4.256628 17 C 1.715562 6.333319 9.534109 4.991320 5.910103 18 C 2.544038 6.352749 8.790161 4.090194 5.328094 19 C 8.191613 11.589314 12.279610 8.003519 9.164543 20 C 3.984008 7.639900 9.493464 4.770418 6.039048 21 C 4.701755 8.728524 10.848172 6.091728 7.029857 22 C 6.076025 9.956763 11.648562 6.980424 7.942038 23 C 6.766864 10.229107 11.236554 6.788434 7.994267 24 C 6.296975 9.321821 9.933920 5.631890 7.136046 25 C 4.981518 8.000374 8.992354 4.493154 6.111226 26 C 5.262796 2.376571 3.625742 2.356062 3.029705 27 C 6.423864 3.626120 2.347927 2.645132 3.669790 28 C 7.592985 4.080524 1.342497 4.030982 4.693087 29 C 7.835977 3.617952 2.350964 4.944110 5.172414 30 C 6.920044 2.344263 3.608636 4.795567 4.737566 31 C 5.599675 1.355821 4.067471 3.684480 3.704401 32 H 7.964637 6.958415 6.885645 4.787628 3.123314 33 H 6.800487 3.471053 5.011621 4.268150 2.137364 34 H 4.126053 4.785560 5.738251 0.976084 3.200986 35 H 2.840241 2.287401 6.227320 3.355911 4.121968 36 H 2.450494 7.242857 10.613647 6.055388 6.833741 37 H 4.426247 8.734616 11.373310 6.590912 7.275870 38 H 6.774120 10.818149 12.696045 8.001203 8.788947 39 H 7.122381 9.764962 9.777231 5.820648 7.467520 40 H 4.923666 7.381788 7.984324 3.644896 5.616408 41 H 6.563625 4.514596 2.591490 2.244463 3.772794 42 H 8.869626 4.505946 2.593898 5.987968 6.142117 43 H 7.358559 2.554592 4.508891 5.765124 5.469800 44 H 4.161932 2.314437 6.137416 3.360147 2.074142 45 H 3.484484 3.837621 6.773773 2.732954 2.039983 46 H 4.214185 4.653051 5.476696 2.616753 5.173931 47 H 3.468728 4.393655 6.576750 3.938783 5.960586 48 H 4.611241 3.474208 4.883687 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414136 0.000000 9 N 9.165465 11.236707 7.634363 0.000000 10 C 1.321554 1.358126 5.708959 9.921089 0.000000 11 C 2.204493 1.320416 5.658973 11.327892 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468597 13 C 3.304732 4.413363 2.976944 10.026383 4.294696 14 C 4.604102 5.899598 2.479499 10.055602 5.724807 15 C 5.738572 6.934630 3.173100 10.363785 6.782670 16 C 4.688485 6.419891 1.304078 8.895240 5.961920 17 C 5.991117 8.019432 2.306489 7.761470 7.307845 18 C 5.207088 7.343691 1.378452 6.864030 6.510046 19 C 8.227804 10.359741 6.488553 1.162767 9.069264 20 C 5.596151 7.837633 2.462669 5.394484 6.811160 21 C 6.499788 8.758646 3.732144 4.832547 7.670018 22 C 7.229060 9.479609 4.877442 3.510004 8.287647 23 C 7.167892 9.369262 5.090806 2.592462 8.130425 24 C 6.354243 8.509256 4.251784 3.512689 7.318695 25 C 5.518061 7.705797 2.870710 4.835513 6.619381 26 C 4.054983 4.392930 4.434674 11.366151 4.686267 27 C 4.436876 4.494133 5.194004 11.538952 4.815099 28 C 5.530637 5.086076 6.543594 12.854687 5.677267 29 C 6.223353 5.561136 7.216237 13.942407 6.358486 30 C 5.958083 5.475209 6.695391 13.809964 6.260956 31 C 4.942626 4.912739 5.369342 12.587754 5.475552 32 H 2.100226 2.150186 6.322131 9.609744 1.081661 33 H 3.233277 2.147509 6.161334 12.277509 3.145338 34 H 3.209981 4.980017 1.939926 8.177890 4.338849 35 H 5.084201 6.145837 3.322881 10.951375 6.147521 36 H 6.857957 8.908129 3.349940 7.715725 8.158537 37 H 6.858471 9.077673 4.072218 5.636126 8.055335 38 H 8.055231 10.287879 5.836288 3.489895 9.081719 39 H 6.624989 8.659584 4.892235 3.495315 7.467104 40 H 5.117305 7.194091 2.523073 5.650477 6.195222 41 H 4.219172 4.538850 4.937982 10.732928 4.603421 42 H 7.173533 6.291066 8.289605 14.944956 7.188415 43 H 6.753634 6.154165 7.454869 14.720712 7.032641 44 H 3.256411 3.964568 4.097177 10.995520 4.117109 45 H 2.506688 4.183898 2.765152 9.239658 3.738893 46 H 5.634504 6.952887 2.992057 9.638432 6.658679 47 H 6.632916 7.925448 3.468262 10.536383 7.740589 48 H 6.093638 6.953548 4.180967 11.328254 6.997044 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799858 2.546126 1.566521 0.000000 15 C 5.893463 3.919560 2.562853 1.534376 0.000000 16 C 5.448731 2.969396 2.523560 1.504088 2.481461 17 C 7.208059 4.788186 4.820245 3.915466 4.674638 18 C 6.664437 4.388019 4.275554 3.671817 4.348054 19 C 10.364855 8.981351 8.941568 8.924031 9.262675 20 C 7.375875 5.370803 5.290336 4.935095 5.478712 21 C 8.362484 6.411693 6.534266 6.147635 6.770245 22 C 9.241452 7.494051 7.602562 7.346154 7.885110 23 C 9.245752 7.690040 7.640429 7.546369 7.933470 24 C 8.361125 6.846776 6.609619 6.600958 6.870150 25 C 7.384982 5.646632 5.353176 5.238644 5.560286 26 C 3.315797 2.517402 1.524938 2.537701 2.999465 27 C 3.722363 3.583840 2.533580 3.623594 3.667088 28 C 4.395221 4.725833 3.809248 4.771640 4.660697 29 C 4.718077 5.085876 4.353233 5.125937 5.099413 30 C 4.397950 4.398237 3.851348 4.424174 4.640329 31 C 3.703078 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221580 6.626678 7.632723 33 H 1.081136 2.864009 3.581320 4.878670 5.915725 34 H 4.348765 2.649792 1.923947 2.490864 3.089814 35 H 4.926139 2.741777 2.169480 1.093748 2.155305 36 H 8.127585 5.746479 5.879530 4.951717 5.673786 37 H 8.603190 6.560219 6.823131 6.313147 7.049165 38 H 10.077599 8.354362 8.563931 8.277704 8.864931 39 H 8.611822 7.306287 6.952687 7.077454 7.211574 40 H 6.836937 5.159940 4.636917 4.613517 4.786615 41 H 3.993240 3.821020 2.723372 3.863665 3.820096 42 H 5.551328 6.133884 5.437069 6.177025 6.063774 43 H 5.053260 5.079350 4.700523 5.098658 5.352887 44 H 2.733067 1.091520 2.188689 2.822056 4.231914 45 H 3.303838 1.091503 2.178039 2.727100 4.173356 46 H 6.063206 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714168 3.515363 2.173012 1.093181 48 H 5.880297 4.242539 2.829618 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424596 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772737 27 C 4.874935 7.242070 6.561823 10.547115 7.381997 28 C 6.129811 8.534526 7.914649 11.883448 8.762108 29 C 6.579098 8.991441 8.559317 12.931484 9.557758 30 C 5.873344 8.218712 7.969338 12.748240 9.103309 31 C 4.531327 6.856554 6.616183 11.505546 7.773929 32 H 6.741482 7.896120 7.011028 8.851171 7.099612 33 H 5.736688 7.635849 7.223044 11.285548 8.081092 34 H 2.449661 4.201275 3.186523 7.115451 3.795532 35 H 2.118944 4.261421 4.332147 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584179 2.162436 38 H 6.867832 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882602 4.633901 2.675541 3.408173 40 H 3.780173 4.032271 2.685528 4.595044 2.151185 41 H 4.892385 7.140804 6.284266 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517760 8.777419 8.669674 13.640836 9.878353 44 H 3.392240 5.150894 5.019919 9.901018 6.141734 45 H 2.548464 3.918952 3.537075 8.146959 4.487896 46 H 2.767503 4.802514 4.192125 8.574533 5.087124 47 H 2.691465 4.483706 4.393810 9.427065 5.577743 48 H 3.436175 5.707918 5.404760 10.243032 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043742 9.087572 9.047079 7.939980 6.727488 27 C 8.712162 9.622844 9.383102 8.163001 7.075869 28 C 10.095538 11.006751 10.743110 9.501248 8.437986 29 C 10.854744 11.865674 11.728574 10.541304 9.396681 30 C 10.334808 11.445420 11.470922 10.378058 9.144917 31 C 8.979958 10.114078 10.200400 9.159569 7.895175 32 H 7.863315 8.312610 8.054161 7.301066 6.793800 33 H 9.097826 10.059934 10.117568 9.212708 8.157610 34 H 5.122246 6.015266 5.862927 4.746629 3.557304 35 H 6.804023 8.074540 8.405270 7.547479 6.171939 36 H 2.933082 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265573 9.061633 8.690711 7.419054 6.433206 42 H 11.932236 12.932260 12.766456 11.558658 10.435712 43 H 11.063365 12.226208 12.334883 11.287913 10.022102 44 H 7.104923 8.264797 8.581035 7.804126 6.566938 45 H 5.426160 6.531050 6.836342 6.118644 4.925799 46 H 6.444852 7.430750 7.308468 6.149044 4.919372 47 H 6.777235 7.931292 8.083851 7.115996 5.805101 48 H 7.833634 8.935940 8.936120 7.822015 6.540076 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657084 6.495047 7.264913 7.268799 33 H 3.143994 3.636065 4.050600 4.069355 3.624397 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213573 37 H 8.343114 9.152550 10.522695 11.167990 10.523680 38 H 10.065128 10.645792 12.031861 12.861339 12.395033 39 H 8.165850 8.204609 9.489115 10.621756 10.600054 40 H 5.909437 6.141759 7.481190 8.488835 8.328922 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733478 3.980162 4.918416 4.974910 4.042827 45 H 3.462138 4.492178 5.717539 6.138477 5.431931 46 H 3.323528 3.655206 4.737287 5.442462 5.225141 47 H 4.009436 4.729171 5.642463 5.963499 5.409579 48 H 2.667163 3.192818 3.930587 4.238961 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127965 4.160726 0.000000 34 H 4.436905 4.969712 4.928090 0.000000 35 H 2.830112 7.123371 4.804307 3.491884 0.000000 36 H 7.853699 8.695382 8.562214 5.242911 5.204744 37 H 9.145815 8.313592 9.276330 5.649058 6.816205 38 H 11.047825 9.062220 10.901364 7.037916 8.943675 39 H 9.458312 7.363580 9.485124 5.033714 8.086495 40 H 7.138340 6.440903 7.567561 2.774434 5.629777 41 H 3.369232 5.303939 4.179171 3.168277 4.521700 42 H 3.390745 8.052878 4.836577 6.932971 6.062351 43 H 2.135914 8.060525 4.146357 6.558652 4.573266 44 H 2.800125 5.152982 2.699877 3.637904 2.572076 45 H 4.103610 4.586085 3.797629 2.551764 3.016622 46 H 4.248948 7.402236 6.237021 2.666756 3.062500 47 H 4.430937 8.585885 6.843240 3.901288 2.516597 48 H 3.068133 7.892719 5.739309 3.759897 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315568 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816862 10.106221 7.358992 5.454644 42 H 11.094027 12.251236 13.933192 11.597889 9.507637 43 H 9.722775 11.168861 13.144518 11.562285 9.247836 44 H 6.042578 7.113407 9.072103 8.320233 6.123768 45 H 4.824916 5.522155 7.348652 6.693023 4.614283 46 H 5.813769 6.882156 8.457147 6.374400 4.037652 47 H 5.373991 6.966358 8.862332 7.533052 5.145572 48 H 6.703998 8.113987 9.926099 8.087175 5.701099 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464561 5.974724 4.522601 0.000000 45 H 4.568099 7.197553 6.081200 1.773212 0.000000 46 H 3.496106 6.397844 6.060031 4.768066 4.402618 47 H 4.898594 6.877923 5.989141 4.920122 4.819584 48 H 3.556901 5.136204 4.548393 4.419694 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717224560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000007 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3102 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000000687 -0.000000586 2 9 0.000000039 -0.000000013 -0.000000058 3 9 0.000000802 0.000001212 0.000000464 4 8 0.000000281 0.000000294 0.000000064 5 7 -0.000000461 0.000000382 0.000000682 6 7 -0.000000395 0.000000041 0.000000580 7 7 -0.000000677 0.000000811 0.000001187 8 7 -0.000000042 -0.000000236 -0.000000315 9 7 -0.000000384 -0.000000365 -0.000000139 10 6 -0.000000704 0.000000336 0.000000939 11 6 -0.000000369 0.000000106 0.000000548 12 6 -0.000000275 -0.000000078 0.000000289 13 6 0.000000098 0.000000318 0.000000073 14 6 0.000000177 -0.000000158 -0.000000295 15 6 0.000000664 0.000000038 -0.000000483 16 6 0.000000267 -0.000000487 -0.000000286 17 6 -0.000000273 -0.000000921 -0.000000678 18 6 -0.000000058 -0.000000520 -0.000000565 19 6 -0.000000180 -0.000000515 -0.000000043 20 6 -0.000000216 -0.000000541 -0.000000339 21 6 -0.000000363 -0.000000700 -0.000000405 22 6 -0.000000427 -0.000000781 -0.000000335 23 6 -0.000000335 -0.000000425 -0.000000191 24 6 -0.000000028 -0.000000197 -0.000000212 25 6 -0.000000028 -0.000000346 -0.000000299 26 6 0.000000234 0.000000342 0.000000144 27 6 0.000000481 0.000000683 0.000000258 28 6 0.000000540 0.000000960 0.000000350 29 6 0.000000562 0.000000819 0.000000315 30 6 0.000000395 0.000000508 0.000000170 31 6 0.000000218 0.000000379 0.000000049 32 1 -0.000000710 0.000000551 0.000001143 33 1 -0.000000400 0.000000422 0.000000693 34 1 0.000000092 0.000000087 0.000000076 35 1 0.000000097 -0.000000281 -0.000000393 36 1 -0.000000345 -0.000001121 -0.000000732 37 1 -0.000000529 -0.000001010 -0.000000493 38 1 -0.000000603 -0.000000958 -0.000000381 39 1 0.000000118 0.000000011 -0.000000061 40 1 0.000000171 -0.000000033 -0.000000179 41 1 0.000000493 0.000000758 0.000000306 42 1 0.000000683 0.000001013 0.000000386 43 1 0.000000343 0.000000440 0.000000137 44 1 -0.000000335 -0.000000098 0.000000131 45 1 -0.000000454 -0.000000189 0.000000148 46 1 0.000000671 0.000000141 -0.000000442 47 1 0.000000662 -0.000000170 -0.000000756 48 1 0.000000724 0.000000179 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000039 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.41D-11 DEPred=-2.42D-12 R= 5.83D+00 Trust test= 5.83D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.61724597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11015 0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 -0.00410 D11 -3.13705 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-0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.355836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976567 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201017 5.099612 6 7 0 2.097946 10.929550 5.983435 7 7 0 2.721416 12.601917 4.591108 8 7 0 -0.484287 7.381154 6.490648 9 7 0 3.759686 4.203439 11.983764 10 6 0 3.035315 11.794286 5.636913 11 6 0 1.504536 12.195399 4.278947 12 6 0 -0.112848 10.439031 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348770 8.336828 4.372331 15 6 0 -1.355679 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280779 8.049669 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978827 4.687702 11.271180 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106619 6.377062 10.065286 22 6 0 0.822427 5.801258 10.916238 23 6 0 2.016669 5.281566 10.396190 24 6 0 2.265153 5.349564 9.018675 25 6 0 1.326792 5.924738 8.175833 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865456 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978292 11.847482 6.164128 33 1 0 0.877805 12.587137 3.489893 34 1 0 0.930482 8.013150 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072876 8.956082 37 1 0 -1.014776 6.796921 10.485664 38 1 0 0.635299 5.758297 11.983832 39 1 0 3.189822 4.949215 8.616823 40 1 0 1.514918 5.971678 7.109111 41 1 0 1.957086 8.698097 2.405428 42 1 0 0.430831 10.827309 -0.992943 43 1 0 -1.601442 11.471647 0.359180 44 1 0 -0.937907 11.093211 4.816802 45 1 0 -0.267783 10.114796 6.135103 46 1 0 -0.468127 6.498717 3.631733 47 1 0 -2.243972 6.499161 3.635056 48 1 0 -1.360428 7.415292 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435512 3.911129 5.614116 2.839500 0.000000 6 N 5.901490 5.210507 6.244981 3.094266 1.350156 7 N 7.622759 5.378592 5.668859 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368176 9 N 9.351332 12.707425 13.182720 9.039077 10.166471 10 C 7.187345 5.883310 6.222966 4.058815 2.081342 11 C 6.600494 4.068690 5.244377 3.787535 1.347137 12 C 4.086376 3.019577 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846806 15 C 3.717679 3.812073 5.601635 2.954918 5.055369 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090193 5.328089 19 C 8.191612 11.589318 12.279614 8.003523 9.164550 20 C 3.984007 7.639900 9.493464 4.770419 6.039047 21 C 4.701756 8.728511 10.848161 6.091715 7.029826 22 C 6.076025 9.956753 11.648553 6.980414 7.942013 23 C 6.766863 10.229110 11.236557 6.788438 7.994272 24 C 6.296973 9.321835 9.933935 5.631908 7.136080 25 C 4.981516 8.000389 8.992369 4.493174 6.111262 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964623 6.958416 6.885645 4.787621 3.123314 33 H 6.800477 3.471058 5.011632 4.268153 2.137364 34 H 4.126051 4.785561 5.738251 0.976084 3.200984 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242853 10.613647 6.055386 6.833730 37 H 4.426248 8.734591 11.373288 6.590887 7.275812 38 H 6.774122 10.818132 12.696029 8.001186 8.788907 39 H 7.122379 9.764986 9.777258 5.820678 7.467577 40 H 4.923662 7.381814 7.984353 3.644939 5.616475 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142120 43 H 7.358555 2.554592 4.508891 5.765124 5.469803 44 H 4.161924 2.314435 6.137413 3.360147 2.074141 45 H 3.484470 3.837618 6.773775 2.732957 2.039984 46 H 4.214191 4.653055 5.476697 2.616750 5.173928 47 H 3.468741 4.393657 6.576747 3.938781 5.960585 48 H 4.611249 3.474214 4.883682 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414137 0.000000 9 N 9.165473 11.236716 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921098 0.000000 11 C 2.204493 1.320416 5.658975 11.327901 2.085245 12 C 2.429163 3.602034 3.377888 10.060024 3.468596 13 C 3.304727 4.413364 2.976945 10.026387 4.294693 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173095 10.363777 6.782665 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991104 8.019420 2.306489 7.761468 7.307833 18 C 5.207081 7.343685 1.378451 6.864030 6.510038 19 C 8.227810 10.359750 6.488553 1.162767 9.069272 20 C 5.596147 7.837631 2.462669 5.394483 6.811156 21 C 6.499751 8.758608 3.732140 4.832547 7.669977 22 C 7.229030 9.479578 4.877439 3.510004 8.287613 23 C 7.167896 9.369268 5.090806 2.592462 8.130429 24 C 6.354281 8.509298 4.251787 3.512689 7.318737 25 C 5.518100 7.705838 2.870714 4.835513 6.619423 26 C 4.054979 4.392934 4.434674 11.366155 4.686266 27 C 4.436872 4.494139 5.194004 11.538956 4.815098 28 C 5.530634 5.086084 6.543594 12.854692 5.677268 29 C 6.223351 5.561144 7.216237 13.942411 6.358489 30 C 5.958082 5.475216 6.695392 13.809969 6.260958 31 C 4.942625 4.912744 5.369343 12.587758 5.475553 32 H 2.100226 2.150186 6.322129 9.609753 1.081661 33 H 3.233278 2.147509 6.161338 12.277518 3.145338 34 H 3.209973 4.980017 1.939927 8.177893 4.338844 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857944 8.908115 3.349940 7.715721 8.158523 37 H 6.858405 9.077604 4.072210 5.636128 8.055264 38 H 8.055182 10.287827 5.836283 3.489896 9.081664 39 H 6.625053 8.659655 4.892241 3.495314 7.467177 40 H 5.117379 7.194168 2.523082 5.650477 6.195300 41 H 4.219165 4.538855 4.937982 10.732933 4.603418 42 H 7.173532 6.291076 8.289605 14.944960 7.188419 43 H 6.753635 6.154172 7.454869 14.720716 7.032644 44 H 3.256412 3.964565 4.097182 10.995530 4.117108 45 H 2.506691 4.183898 2.765156 9.239669 3.738895 46 H 5.634493 6.952887 2.992048 9.638420 6.658672 47 H 6.632909 7.925449 3.468257 10.536374 7.740584 48 H 6.093629 6.953549 4.180962 11.328245 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364862 8.981358 8.941572 8.924031 9.262668 20 C 7.375874 5.370804 5.290337 4.935094 5.478708 21 C 8.362451 6.411671 6.534252 6.147630 6.770246 22 C 9.241426 7.494035 7.602552 7.346150 7.885109 23 C 9.245757 7.690046 7.640432 7.546368 7.933463 24 C 8.361162 6.846804 6.609635 6.600961 6.870137 25 C 7.385019 5.646663 5.353195 5.238648 5.560273 26 C 3.315800 2.517401 1.524938 2.537701 2.999466 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851348 4.424174 4.640331 31 C 3.703082 3.113824 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581324 4.878674 5.915730 34 H 4.348765 2.649793 1.923948 2.490864 3.089809 35 H 4.926142 2.741779 2.169481 1.093748 2.155305 36 H 8.127574 5.746472 5.879527 4.951718 5.673790 37 H 8.603129 6.560176 6.823104 6.313137 7.049170 38 H 10.077555 8.354334 8.563914 8.277699 8.864933 39 H 8.611884 7.306331 6.952715 7.077460 7.211557 40 H 6.837006 5.159994 4.636953 4.613524 4.786594 41 H 3.993244 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133884 5.437069 6.177025 6.063774 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063207 4.221516 2.782765 2.168563 1.092273 47 H 6.849309 4.714168 3.515363 2.173011 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309396 6.772738 27 C 4.874935 7.242069 6.561823 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748243 9.103310 31 C 4.531326 6.856551 6.616182 11.505549 7.773930 32 H 6.741477 7.896107 7.011019 8.851178 7.099607 33 H 5.736688 7.635841 7.223042 11.285556 8.081092 34 H 2.449661 4.201274 3.186523 7.115454 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882598 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392242 5.150890 5.019920 9.901027 6.141738 45 H 2.548461 3.918942 3.537073 8.146969 4.487899 46 H 2.767502 4.802515 4.192121 8.574522 5.087116 47 H 2.691467 4.483713 4.393810 9.427057 5.577740 48 H 3.436176 5.707921 5.404757 10.243024 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095526 11.006742 10.743113 9.501264 8.438001 29 C 10.854732 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470924 10.378073 9.144931 31 C 8.979946 10.114068 10.200403 9.159584 7.895190 32 H 7.863271 8.312573 8.054164 7.301111 6.793843 33 H 9.097796 10.059911 10.117574 9.212742 8.157645 34 H 5.122233 6.015256 5.862929 4.746646 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419071 6.433223 42 H 11.932224 12.932251 12.766459 11.558673 10.435726 43 H 11.063353 12.226198 12.334885 11.287928 10.022116 44 H 7.104905 8.264784 8.581043 7.804154 6.566967 45 H 5.426137 6.531035 6.836351 6.118676 4.925833 46 H 6.444850 7.430747 7.308457 6.149026 4.919353 47 H 6.777244 7.931298 8.083844 7.115977 5.805081 48 H 7.833632 8.935937 8.936112 7.822003 6.540063 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495047 7.264915 7.268801 33 H 3.144001 3.636074 4.050611 4.069366 3.624407 34 H 3.196936 3.610561 4.996129 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343089 9.152526 10.522672 11.167966 10.523656 38 H 10.065111 10.645776 12.031844 12.861322 12.395016 39 H 8.165876 8.204637 9.489142 10.621782 10.600079 40 H 5.909468 6.141791 7.481220 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323531 3.655208 4.737290 5.442466 5.225146 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436906 4.969705 4.928093 0.000000 35 H 2.830112 7.123371 4.804313 3.491885 0.000000 36 H 7.853697 8.695366 8.562204 5.242910 5.204745 37 H 9.145790 8.313517 9.276274 5.649034 6.816195 38 H 11.047808 9.062159 10.901323 7.037901 8.943670 39 H 9.458337 7.363660 9.485182 5.033741 8.086503 40 H 7.138368 6.440984 7.567625 2.774477 5.629786 41 H 3.369232 5.303935 4.179179 3.168277 4.521699 42 H 3.390745 8.052881 4.836589 6.932971 6.062349 43 H 2.135914 8.060528 4.146366 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637906 2.572081 45 H 4.103608 4.586087 3.797627 2.551769 3.016622 46 H 4.248953 7.402226 6.237027 2.666750 3.062500 47 H 4.430938 8.585878 6.843245 3.901285 2.516596 48 H 3.068136 7.892711 5.739316 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816839 10.106204 7.359021 5.454678 42 H 11.094026 12.251212 13.933175 11.597914 9.507664 43 H 9.722772 11.168837 13.144501 11.562309 9.247861 44 H 6.042574 7.113368 9.072078 8.320276 6.123817 45 H 4.824906 5.522108 7.348624 6.693071 4.614342 46 H 5.813771 6.882160 8.457147 6.374377 4.037623 47 H 5.373999 6.966377 8.862344 7.533024 5.145537 48 H 6.704003 8.113989 9.926098 8.087159 5.701081 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974720 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496106 6.397848 6.060036 4.768067 4.402616 47 H 4.898591 6.877922 5.989142 4.920125 4.819583 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716994157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000016 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2484. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000018 -0.000000810 -0.000000627 2 9 0.000000019 0.000000028 -0.000000032 3 9 0.000000760 0.000001229 0.000000497 4 8 0.000000110 0.000000320 0.000000134 5 7 -0.000000261 -0.000000049 0.000000452 6 7 -0.000000663 0.000000395 0.000000732 7 7 -0.000000451 0.000000332 0.000000850 8 7 0.000000074 -0.000000303 -0.000000371 9 7 -0.000000358 -0.000000393 -0.000000106 10 6 -0.000000617 0.000000544 0.000000990 11 6 -0.000000559 0.000000717 0.000001019 12 6 -0.000000262 0.000000052 0.000000216 13 6 0.000000096 -0.000000057 0.000000029 14 6 0.000000244 -0.000000106 -0.000000309 15 6 0.000000580 0.000000001 -0.000000506 16 6 -0.000000012 -0.000000371 -0.000000454 17 6 -0.000000272 -0.000000875 -0.000000552 18 6 -0.000000186 -0.000000527 -0.000000452 19 6 -0.000000312 -0.000000409 -0.000000169 20 6 -0.000000177 -0.000000547 -0.000000330 21 6 -0.000000382 -0.000000819 -0.000000311 22 6 -0.000000472 -0.000000748 -0.000000366 23 6 -0.000000218 -0.000000488 -0.000000219 24 6 0.000000007 -0.000000234 -0.000000080 25 6 0.000000009 -0.000000232 -0.000000271 26 6 0.000000249 0.000000415 0.000000118 27 6 0.000000427 0.000000704 0.000000279 28 6 0.000000653 0.000000890 0.000000307 29 6 0.000000547 0.000000854 0.000000330 30 6 0.000000359 0.000000523 0.000000200 31 6 0.000000290 0.000000226 0.000000038 32 1 -0.000000711 0.000000536 0.000001127 33 1 -0.000000391 0.000000394 0.000000741 34 1 0.000000126 0.000000158 -0.000000051 35 1 0.000000158 -0.000000264 -0.000000351 36 1 -0.000000341 -0.000001079 -0.000000764 37 1 -0.000000549 -0.000001035 -0.000000509 38 1 -0.000000625 -0.000000969 -0.000000389 39 1 0.000000110 0.000000034 -0.000000092 40 1 0.000000193 -0.000000036 -0.000000224 41 1 0.000000487 0.000000759 0.000000309 42 1 0.000000684 0.000001024 0.000000366 43 1 0.000000344 0.000000449 0.000000122 44 1 -0.000000342 -0.000000140 0.000000202 45 1 -0.000000403 -0.000000208 0.000000145 46 1 0.000000667 0.000000136 -0.000000450 47 1 0.000000674 -0.000000184 -0.000000758 48 1 0.000000713 0.000000163 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000035 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=-1.36D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.67293059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 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D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.211759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017277 10.804805 2.789888 3 9 0 2.371013 9.380273 -0.060159 4 8 0 1.086112 8.435271 4.457242 5 7 0 1.114039 11.201014 5.099612 6 7 0 2.097948 10.929547 5.983440 7 7 0 2.721432 12.601901 4.591105 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759692 4.203451 11.983765 10 6 0 3.035323 11.794275 5.636916 11 6 0 1.504549 12.195392 4.278945 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348773 8.336831 4.372333 15 6 0 -1.355688 7.109372 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181131 7.280774 8.049668 18 6 0 -0.860607 7.035205 7.770818 19 6 0 2.978832 4.687712 11.271180 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377038 10.065283 22 6 0 0.822416 5.801237 10.916235 23 6 0 2.016672 5.281573 10.396190 24 6 0 2.265168 5.349596 9.018679 25 6 0 1.326805 5.924768 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176786 9.302219 1.959863 28 6 0 1.284511 9.731899 0.645653 29 6 0 0.311471 10.509838 0.036798 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435051 2.095241 32 1 0 3.978299 11.847468 6.164133 33 1 0 0.877823 12.587129 3.489888 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965308 4.135450 36 1 0 -2.731222 7.072868 8.956080 37 1 0 -1.014799 6.796874 10.485660 38 1 0 0.635279 5.758255 11.983827 39 1 0 3.189847 4.949269 8.616829 40 1 0 1.514940 5.971726 7.109118 41 1 0 1.957081 8.698091 2.405426 42 1 0 0.430828 10.827305 -0.992944 43 1 0 -1.601442 11.471650 0.359180 44 1 0 -0.937901 11.093216 4.816800 45 1 0 -0.267782 10.114799 6.135102 46 1 0 -0.468138 6.498719 3.631731 47 1 0 -2.243982 6.499168 3.635059 48 1 0 -1.360439 7.415297 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911131 5.614117 2.839499 0.000000 6 N 5.901494 5.210510 6.244990 3.094270 1.350156 7 N 7.622768 5.378597 5.668857 4.478058 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368173 9 N 9.351332 12.707424 13.182717 9.039075 10.166461 10 C 7.187351 5.883314 6.222972 4.058813 2.081342 11 C 6.600504 4.068696 5.244375 3.787531 1.347138 12 C 4.086385 3.019577 5.827838 2.423105 1.444259 13 C 4.035700 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717674 3.812072 5.601634 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534109 4.991320 5.910099 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589317 12.279610 8.003521 9.164541 20 C 3.984007 7.639902 9.493463 4.770419 6.039044 21 C 4.701755 8.728520 10.848167 6.091723 7.029842 22 C 6.076025 9.956761 11.648558 6.980420 7.942024 23 C 6.766863 10.229109 11.236554 6.788436 7.994265 24 C 6.296975 9.321828 9.933925 5.631898 7.136055 25 C 4.981517 8.000381 8.992359 4.493162 6.111236 26 C 5.262795 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030981 4.693091 29 C 7.835976 3.617952 2.350964 4.944109 5.172419 30 C 6.920044 2.344263 3.608636 4.795567 4.737571 31 C 5.599675 1.355821 4.067471 3.684480 3.704405 32 H 7.964627 6.958420 6.885654 4.787621 3.123314 33 H 6.800489 3.471064 5.011624 4.268147 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200981 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242858 10.613646 6.055388 6.833738 37 H 4.426248 8.734608 11.373301 6.590903 7.275845 38 H 6.774121 10.818144 12.696038 8.001196 8.788928 39 H 7.122380 9.764972 9.777240 5.820660 7.467537 40 H 4.923665 7.381799 7.984334 3.644913 5.616430 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358559 2.554592 4.508891 5.765124 5.469806 44 H 4.161937 2.314435 6.137412 3.360147 2.074142 45 H 3.484478 3.837617 6.773775 2.732958 2.039983 46 H 4.214186 4.653054 5.476695 2.616752 5.173928 47 H 3.468732 4.393657 6.576746 3.938782 5.960585 48 H 4.611244 3.474212 4.883683 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417721 6.414130 0.000000 9 N 9.165460 11.236697 7.634363 0.000000 10 C 1.321554 1.358127 5.708951 9.921079 0.000000 11 C 2.204493 1.320416 5.658971 11.327887 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468597 13 C 3.304730 4.413363 2.976944 10.026385 4.294694 14 C 4.604098 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173098 10.363781 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991107 8.019426 2.306489 7.761469 7.307836 18 C 5.207078 7.343684 1.378452 6.864030 6.510035 19 C 8.227798 10.359732 6.488553 1.162767 9.069254 20 C 5.596142 7.837624 2.462670 5.394484 6.811148 21 C 6.499765 8.758624 3.732142 4.832547 7.669991 22 C 7.229040 9.479587 4.877441 3.510004 8.287622 23 C 7.167885 9.369253 5.090806 2.592462 8.130414 24 C 6.354250 8.509261 4.251786 3.512689 7.318698 25 C 5.518068 7.705803 2.870712 4.835513 6.619386 26 C 4.054985 4.392935 4.434674 11.366153 4.686270 27 C 4.436880 4.494137 5.194003 11.538953 4.815103 28 C 5.530642 5.086084 6.543594 12.854689 5.677274 29 C 6.223359 5.561147 7.216237 13.942409 6.358495 30 C 5.958089 5.475221 6.695392 13.809966 6.260965 31 C 4.942630 4.912748 5.369342 12.587756 5.475558 32 H 2.100226 2.150186 6.322121 9.609729 1.081661 33 H 3.233278 2.147509 6.161335 12.277506 3.145338 34 H 3.209973 4.980010 1.939926 8.177892 4.338840 35 H 5.084200 6.145841 3.322882 10.951375 6.147522 36 H 6.857947 8.908123 3.349940 7.715724 8.158528 37 H 6.858437 9.077639 4.072215 5.636127 8.055297 38 H 8.055203 10.287850 5.836286 3.489896 9.081686 39 H 6.625006 8.659599 4.892238 3.495314 7.467119 40 H 5.117327 7.194111 2.523077 5.650477 6.195242 41 H 4.219173 4.538851 4.937980 10.732929 4.603422 42 H 7.173540 6.291078 8.289605 14.944958 7.188426 43 H 6.753640 6.154178 7.454869 14.720715 7.032651 44 H 3.256411 3.964567 4.097183 10.995528 4.117109 45 H 2.506689 4.183898 2.765155 9.239667 3.738894 46 H 5.634497 6.952883 2.992053 9.638426 6.658672 47 H 6.632910 7.925448 3.468261 10.536380 7.740585 48 H 6.093634 6.953548 4.180965 11.328250 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208056 4.788187 4.820245 3.915466 4.674638 18 C 6.664433 4.388020 4.275554 3.671817 4.348053 19 C 10.364850 8.981355 8.941570 8.924031 9.262672 20 C 7.375871 5.370805 5.290337 4.935095 5.478710 21 C 8.362467 6.411686 6.534261 6.147633 6.770245 22 C 9.241436 7.494047 7.602558 7.346153 7.885110 23 C 9.245748 7.690043 7.640431 7.546369 7.933467 24 C 8.361132 6.846788 6.609626 6.600960 6.870145 25 C 7.384991 5.646646 5.353184 5.238646 5.560280 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581322 4.878674 5.915729 34 H 4.348760 2.649793 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127583 5.746480 5.879530 4.951717 5.673786 37 H 8.603163 6.560204 6.823121 6.313143 7.049166 38 H 10.077577 8.354353 8.563925 8.277702 8.864931 39 H 8.611838 7.306305 6.952698 7.077457 7.211567 40 H 6.836958 5.159963 4.636932 4.613520 4.786606 41 H 3.993241 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079350 4.700523 5.098659 5.352888 44 H 2.733065 1.091520 2.188689 2.822060 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063205 4.221517 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741474 7.896108 7.011014 8.851156 7.099597 33 H 5.736690 7.635850 7.223044 11.285545 8.081090 34 H 2.449661 4.201275 3.186523 7.115453 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151186 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643608 10.058283 9.635941 13.949756 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878354 44 H 3.392246 5.150900 5.019926 9.901026 6.141741 45 H 2.548462 3.918950 3.537077 8.146968 4.487901 46 H 2.767502 4.802513 4.192122 8.574528 5.087119 47 H 2.691466 4.483707 4.393809 9.427062 5.577742 48 H 3.436175 5.707918 5.404758 10.243028 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939987 6.727495 27 C 8.712157 9.622840 9.383103 8.163007 7.075875 28 C 10.095533 11.006747 10.743111 9.501254 8.437991 29 C 10.854739 11.865671 11.728575 10.541310 9.396687 30 C 10.334804 11.445417 11.470923 10.378064 9.144923 31 C 8.979954 10.114075 10.200402 9.159575 7.895182 32 H 7.863284 8.312580 8.054146 7.301067 6.793802 33 H 9.097813 10.059922 10.117566 9.212716 8.157620 34 H 5.122241 6.015262 5.862928 4.746636 3.557312 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419060 6.433212 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226205 12.334884 11.287920 10.022108 44 H 7.104922 8.264797 8.581043 7.804140 6.566954 45 H 5.426154 6.531048 6.836350 6.118661 4.925817 46 H 6.444850 7.430748 7.308463 6.149036 4.919363 47 H 6.777239 7.931294 8.083848 7.115989 5.805094 48 H 7.833633 8.935939 8.936116 7.822010 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661088 5.657088 6.495055 7.264923 7.268808 33 H 3.143999 3.636067 4.050605 4.069363 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343104 9.152541 10.522686 11.167981 10.523671 38 H 10.065121 10.645786 12.031854 12.861333 12.395027 39 H 8.165860 8.204620 9.489125 10.621766 10.600063 40 H 5.909449 6.141771 7.481201 8.488846 8.328933 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442464 5.225143 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192814 3.930583 4.238960 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969701 4.928087 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853700 8.695369 8.562215 5.242911 5.204745 37 H 9.145807 8.313550 9.276308 5.649049 6.816201 38 H 11.047819 9.062181 10.901346 7.037911 8.943673 39 H 9.458322 7.363594 9.485140 5.033725 8.086498 40 H 7.138352 6.440922 7.567582 2.774451 5.629782 41 H 3.369232 5.303940 4.179171 3.168276 4.521699 42 H 3.390745 8.052890 4.836586 6.932970 6.062351 43 H 2.135914 8.060535 4.146370 6.558652 4.573267 44 H 2.800121 5.152982 2.699875 3.637906 2.572082 45 H 4.103608 4.586086 3.797628 2.551769 3.016619 46 H 4.248951 7.402227 6.237023 2.666753 3.062500 47 H 4.430938 8.585878 6.843246 3.901287 2.516597 48 H 3.068135 7.892714 5.739314 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816852 10.106214 7.359002 5.454656 42 H 11.094027 12.251227 13.933185 11.597898 9.507647 43 H 9.722776 11.168853 13.144512 11.562295 9.247846 44 H 6.042585 7.113398 9.072098 8.320253 6.123791 45 H 4.824914 5.522139 7.348644 6.693046 4.614311 46 H 5.813767 6.882156 8.457146 6.374390 4.037640 47 H 5.373992 6.966366 8.862337 7.533042 5.145559 48 H 6.703999 8.113987 9.926098 8.087168 5.701091 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898591 6.877921 5.989142 4.920126 4.819582 48 H 3.556896 5.136203 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716844786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1457 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3540. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2454 1406. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 -0.000000747 -0.000000681 2 9 0.000000042 -0.000000022 -0.000000045 3 9 0.000000781 0.000001222 0.000000477 4 8 0.000000201 0.000000278 0.000000119 5 7 -0.000000589 0.000000444 0.000000668 6 7 -0.000000365 0.000000010 0.000000602 7 7 -0.000000758 0.000000752 0.000001244 8 7 -0.000000007 -0.000000342 -0.000000232 9 7 -0.000000285 -0.000000433 -0.000000050 10 6 -0.000000608 0.000000448 0.000000901 11 6 -0.000000260 0.000000109 0.000000510 12 6 -0.000000314 -0.000000048 0.000000258 13 6 0.000000117 0.000000240 0.000000050 14 6 0.000000229 -0.000000127 -0.000000310 15 6 0.000000613 0.000000003 -0.000000506 16 6 0.000000085 -0.000000371 -0.000000393 17 6 -0.000000147 -0.000000859 -0.000000648 18 6 -0.000000054 -0.000000592 -0.000000432 19 6 -0.000000452 -0.000000336 -0.000000276 20 6 -0.000000157 -0.000000541 -0.000000397 21 6 -0.000000397 -0.000000767 -0.000000478 22 6 -0.000000313 -0.000000814 -0.000000348 23 6 -0.000000220 -0.000000488 -0.000000202 24 6 -0.000000105 -0.000000192 -0.000000128 25 6 0.000000004 -0.000000283 -0.000000175 26 6 0.000000287 0.000000357 0.000000148 27 6 0.000000487 0.000000683 0.000000231 28 6 0.000000570 0.000000935 0.000000367 29 6 0.000000585 0.000000828 0.000000292 30 6 0.000000395 0.000000520 0.000000134 31 6 0.000000187 0.000000346 0.000000106 32 1 -0.000000732 0.000000543 0.000001137 33 1 -0.000000391 0.000000396 0.000000718 34 1 0.000000116 0.000000111 0.000000042 35 1 0.000000128 -0.000000250 -0.000000374 36 1 -0.000000329 -0.000001105 -0.000000719 37 1 -0.000000556 -0.000000988 -0.000000490 38 1 -0.000000611 -0.000000942 -0.000000384 39 1 0.000000067 0.000000021 -0.000000058 40 1 0.000000155 -0.000000048 -0.000000178 41 1 0.000000487 0.000000772 0.000000300 42 1 0.000000680 0.000001015 0.000000387 43 1 0.000000332 0.000000445 0.000000138 44 1 -0.000000355 -0.000000131 0.000000166 45 1 -0.000000407 -0.000000201 0.000000167 46 1 0.000000668 0.000000146 -0.000000452 47 1 0.000000667 -0.000000170 -0.000000746 48 1 0.000000722 0.000000176 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000039 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= 2.50D-11 DEPred=-6.21D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.54387244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.053424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690078 2 9 0 -2.017279 10.804797 2.789886 3 9 0 2.371022 9.380286 -0.060154 4 8 0 1.086116 8.435274 4.457244 5 7 0 1.114030 11.201020 5.099611 6 7 0 2.097946 10.929553 5.983432 7 7 0 2.721409 12.601925 4.591107 8 7 0 -0.484286 7.381152 6.490648 9 7 0 3.759682 4.203432 11.983763 10 6 0 3.035312 11.794293 5.636910 11 6 0 1.504530 12.195404 4.278947 12 6 0 -0.112849 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348768 8.336826 4.372331 15 6 0 -1.355674 7.109365 3.451679 16 6 0 -1.468504 7.891449 5.803967 17 6 0 -2.181126 7.280782 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978825 4.687697 11.271179 20 6 0 0.126611 6.441835 8.683643 21 6 0 -0.106614 6.377071 10.065287 22 6 0 0.822431 5.801265 10.916239 23 6 0 2.016667 5.281562 10.396189 24 6 0 2.265147 5.349550 9.018673 25 6 0 1.326787 5.924726 8.175831 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176792 9.302225 1.959867 28 6 0 1.284518 9.731906 0.645657 29 6 0 0.311476 10.509842 0.036801 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978290 11.847490 6.164123 33 1 0 0.877796 12.587141 3.489895 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965298 4.135445 36 1 0 -2.731216 7.072880 8.956083 37 1 0 -1.014766 6.796940 10.485666 38 1 0 0.635307 5.758312 11.983834 39 1 0 3.189811 4.949192 8.616821 40 1 0 1.514909 5.971658 7.109109 41 1 0 1.957089 8.698100 2.405430 42 1 0 0.430833 10.827310 -0.992942 43 1 0 -1.601442 11.471645 0.359180 44 1 0 -0.937910 11.093210 4.816803 45 1 0 -0.267783 10.114796 6.135104 46 1 0 -0.468123 6.498716 3.631735 47 1 0 -2.243968 6.499159 3.635055 48 1 0 -1.360422 7.415289 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435509 3.911128 5.614114 2.839501 0.000000 6 N 5.901489 5.210506 6.244976 3.094266 1.350156 7 N 7.622756 5.378589 5.668858 4.478067 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707426 13.182721 9.039078 10.166477 10 C 7.187344 5.883308 6.222961 4.058816 2.081342 11 C 6.600490 4.068688 5.244378 3.787537 1.347137 12 C 4.086373 3.019577 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717682 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333314 9.534109 4.991318 5.910091 18 C 2.544038 6.352747 8.790161 4.090193 5.328090 19 C 8.191611 11.589318 12.279614 8.003524 9.164556 20 C 3.984007 7.639900 9.493464 4.770419 6.039050 21 C 4.701756 8.728508 10.848158 6.091712 7.029822 22 C 6.076025 9.956751 11.648550 6.980412 7.942011 23 C 6.766862 10.229110 11.236557 6.788438 7.994278 24 C 6.296973 9.321839 9.933939 5.631913 7.136093 25 C 4.981515 8.000392 8.992373 4.493180 6.111274 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645132 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693087 29 C 7.835974 3.617952 2.350964 4.944110 5.172414 30 C 6.920039 2.344263 3.608636 4.795567 4.737566 31 C 5.599669 1.355821 4.067471 3.684480 3.704401 32 H 7.964622 6.958414 6.885639 4.787622 3.123314 33 H 6.800471 3.471055 5.011636 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242852 10.613647 6.055386 6.833728 37 H 4.426249 8.734585 11.373282 6.590881 7.275801 38 H 6.774122 10.818128 12.696025 8.001182 8.788900 39 H 7.122378 9.764992 9.777264 5.820685 7.467595 40 H 4.923661 7.381820 7.984360 3.644949 5.616494 41 H 6.563624 4.514596 2.591490 2.244463 3.772793 42 H 8.869623 4.505945 2.593898 5.987968 6.142118 43 H 7.358553 2.554592 4.508891 5.765124 5.469801 44 H 4.161919 2.314436 6.137414 3.360147 2.074141 45 H 3.484467 3.837619 6.773774 2.732957 2.039984 46 H 4.214193 4.653056 5.476699 2.616750 5.173928 47 H 3.468745 4.393657 6.576747 3.938781 5.960585 48 H 4.611252 3.474215 4.883681 3.353690 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165482 11.236728 7.634362 0.000000 10 C 1.321554 1.358127 5.708962 9.921110 0.000000 11 C 2.204493 1.320416 5.658978 11.327909 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304726 4.413365 2.976946 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934632 3.173093 10.363773 6.782665 16 C 4.688481 6.419890 1.304078 8.895239 5.961917 17 C 5.991105 8.019419 2.306489 7.761467 7.307833 18 C 5.207084 7.343688 1.378451 6.864029 6.510042 19 C 8.227819 10.359760 6.488553 1.162767 9.069283 20 C 5.596152 7.837636 2.462669 5.394483 6.811162 21 C 6.499748 8.758605 3.732139 4.832547 7.669975 22 C 7.229029 9.479577 4.877439 3.510003 8.287613 23 C 7.167904 9.369277 5.090805 2.592461 8.130439 24 C 6.354297 8.509316 4.251788 3.512689 7.318756 25 C 5.518116 7.705855 2.870715 4.835512 6.619441 26 C 4.054976 4.392933 4.434675 11.366156 4.686264 27 C 4.436868 4.494139 5.194005 11.538957 4.815095 28 C 5.530629 5.086083 6.543595 12.854692 5.677264 29 C 6.223347 5.561141 7.216238 13.942412 6.358484 30 C 5.958079 5.475213 6.695392 13.809969 6.260954 31 C 4.942622 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322134 9.609767 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209975 4.980021 1.939928 8.177894 4.338847 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857944 8.908113 3.349940 7.715720 8.158523 37 H 6.858395 9.077592 4.072208 5.636128 8.055253 38 H 8.055177 10.287821 5.836282 3.489896 9.081659 39 H 6.625076 8.659682 4.892241 3.495313 7.467204 40 H 5.117402 7.194193 2.523083 5.650477 6.195326 41 H 4.219161 4.538856 4.937982 10.732933 4.603416 42 H 7.173528 6.291072 8.289606 14.944961 7.188414 43 H 6.753632 6.154168 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995532 4.117108 45 H 2.506692 4.183898 2.765158 9.239671 3.738895 46 H 5.634493 6.952889 2.992046 9.638415 6.658672 47 H 6.632909 7.925450 3.468256 10.536370 7.740585 48 H 6.093627 6.953549 4.180960 11.328241 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208046 4.788176 4.820241 3.915466 4.674643 18 C 6.664433 4.388016 4.275552 3.671816 4.348052 19 C 10.364870 8.981361 8.941572 8.924030 9.262664 20 C 7.375877 5.370804 5.290337 4.935094 5.478706 21 C 8.362447 6.411666 6.534249 6.147628 6.770245 22 C 9.241424 7.494032 7.602549 7.346149 7.885108 23 C 9.245764 7.690047 7.640433 7.546368 7.933460 24 C 8.361176 6.846811 6.609639 6.600962 6.870133 25 C 7.385032 5.646670 5.353199 5.238648 5.560269 26 C 3.315800 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395227 4.725833 3.809248 4.771639 4.660697 29 C 4.718082 5.085876 4.353233 5.125937 5.099414 30 C 4.397953 4.398237 3.851348 4.424174 4.640332 31 C 3.703080 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878674 5.915731 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127570 5.746468 5.879526 4.951718 5.673792 37 H 8.603117 6.560165 6.823098 6.313135 7.049171 38 H 10.077549 8.354328 8.563910 8.277697 8.864933 39 H 8.611905 7.306342 6.952721 7.077461 7.211552 40 H 6.837027 5.160007 4.636961 4.613526 4.786588 41 H 3.993246 3.821020 2.723372 3.863665 3.820094 42 H 5.551334 6.133884 5.437069 6.177025 6.063775 43 H 5.053263 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714168 3.515363 2.173011 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218708 7.969336 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505550 7.773930 32 H 6.741479 7.896108 7.011024 8.851192 7.099614 33 H 5.736687 7.635837 7.223041 11.285562 8.081094 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743825 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780178 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392240 5.150886 5.019918 9.901029 6.141738 45 H 2.548462 3.918940 3.537072 8.146971 4.487900 46 H 2.767501 4.802516 4.192119 8.574517 5.087113 47 H 2.691467 4.483716 4.393810 9.427054 5.577739 48 H 3.436176 5.707922 5.404757 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047083 7.940000 6.727509 27 C 8.712147 9.622832 9.383105 8.163021 7.075890 28 C 10.095524 11.006740 10.743113 9.501267 8.438005 29 C 10.854729 11.865663 11.728577 10.541323 9.396700 30 C 10.334793 11.445409 11.470925 10.378076 9.144935 31 C 8.979943 10.114066 10.200404 9.159588 7.895194 32 H 7.863270 8.312574 8.054177 7.301133 6.793863 33 H 9.097791 10.059908 10.117579 9.212755 8.157657 34 H 5.122231 6.015254 5.862930 4.746650 3.557329 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061621 8.690715 7.419075 6.433228 42 H 11.932221 12.932249 12.766460 11.558676 10.435730 43 H 11.063350 12.226196 12.334886 11.287931 10.022119 44 H 7.104899 8.264780 8.581044 7.804160 6.566974 45 H 5.426131 6.531031 6.836352 6.118683 4.925841 46 H 6.444849 7.430745 7.308453 6.149020 4.919347 47 H 6.777246 7.931298 8.083841 7.115972 5.805076 48 H 7.833632 8.935936 8.936109 7.821999 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657078 6.495042 7.264909 7.268796 33 H 3.144003 3.636077 4.050615 4.069368 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343083 9.152521 10.522666 11.167961 10.523650 38 H 10.065107 10.645771 12.031840 12.861318 12.395012 39 H 8.165883 8.204644 9.489149 10.621788 10.600085 40 H 5.909476 6.141799 7.481227 8.488870 8.328955 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974908 4.042825 45 H 3.462138 4.492179 5.717540 6.138477 5.431930 46 H 3.323532 3.655209 4.737292 5.442468 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127971 4.160725 0.000000 34 H 4.436906 4.969709 4.928096 0.000000 35 H 2.830111 7.123372 4.804311 3.491885 0.000000 36 H 7.853696 8.695367 8.562199 5.242910 5.204745 37 H 9.145784 8.313507 9.276261 5.649029 6.816193 38 H 11.047804 9.062155 10.901316 7.037897 8.943669 39 H 9.458343 7.363691 9.485201 5.033748 8.086504 40 H 7.138375 6.441013 7.567644 2.774488 5.629788 41 H 3.369232 5.303931 4.179184 3.168277 4.521699 42 H 3.390745 8.052875 4.836591 6.932970 6.062349 43 H 2.135914 8.060523 4.146364 6.558652 4.573265 44 H 2.800123 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586088 3.797627 2.551770 3.016624 46 H 4.248954 7.402227 6.237030 2.666748 3.062500 47 H 4.430939 8.585879 6.843246 3.901284 2.516596 48 H 3.068137 7.892709 5.739317 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315592 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816833 10.106200 7.359028 5.454686 42 H 11.094025 12.251207 13.933171 11.597920 9.507670 43 H 9.722771 11.168831 13.144497 11.562315 9.247867 44 H 6.042569 7.113357 9.072071 8.320286 6.123828 45 H 4.824903 5.522096 7.348617 6.693081 4.614355 46 H 5.813772 6.882160 8.457146 6.374369 4.037615 47 H 5.374003 6.966382 8.862346 7.533016 5.145528 48 H 6.704005 8.113989 9.926097 8.087153 5.701076 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522599 0.000000 45 H 4.568101 7.197553 6.081200 1.773212 0.000000 46 H 3.496107 6.397850 6.060038 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819584 48 H 3.556894 5.136204 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716465659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3517 3347. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2201 1115. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000016 -0.000000815 -0.000000615 2 9 0.000000049 0.000000010 -0.000000040 3 9 0.000000776 0.000001222 0.000000486 4 8 0.000000151 0.000000315 0.000000120 5 7 -0.000000220 -0.000000140 0.000000480 6 7 -0.000000713 0.000000502 0.000000692 7 7 -0.000000330 0.000000339 0.000000835 8 7 0.000000068 -0.000000261 -0.000000400 9 7 -0.000000381 -0.000000373 -0.000000126 10 6 -0.000000609 0.000000477 0.000001060 11 6 -0.000000724 0.000000708 0.000001030 12 6 -0.000000240 0.000000047 0.000000183 13 6 0.000000095 -0.000000039 0.000000031 14 6 0.000000223 -0.000000117 -0.000000317 15 6 0.000000572 0.000000011 -0.000000512 16 6 0.000000009 -0.000000384 -0.000000397 17 6 -0.000000288 -0.000000853 -0.000000574 18 6 -0.000000210 -0.000000541 -0.000000477 19 6 -0.000000210 -0.000000480 -0.000000079 20 6 -0.000000202 -0.000000531 -0.000000333 21 6 -0.000000383 -0.000000842 -0.000000253 22 6 -0.000000536 -0.000000714 -0.000000355 23 6 -0.000000263 -0.000000466 -0.000000208 24 6 0.000000039 -0.000000238 -0.000000132 25 6 0.000000040 -0.000000217 -0.000000317 26 6 0.000000224 0.000000406 0.000000106 27 6 0.000000419 0.000000706 0.000000301 28 6 0.000000652 0.000000897 0.000000315 29 6 0.000000537 0.000000849 0.000000320 30 6 0.000000349 0.000000528 0.000000207 31 6 0.000000279 0.000000246 0.000000065 32 1 -0.000000693 0.000000540 0.000001130 33 1 -0.000000406 0.000000420 0.000000713 34 1 0.000000113 0.000000153 -0.000000008 35 1 0.000000164 -0.000000251 -0.000000352 36 1 -0.000000347 -0.000001072 -0.000000773 37 1 -0.000000534 -0.000001053 -0.000000512 38 1 -0.000000621 -0.000000971 -0.000000397 39 1 0.000000127 0.000000028 -0.000000098 40 1 0.000000196 -0.000000043 -0.000000222 41 1 0.000000485 0.000000757 0.000000306 42 1 0.000000685 0.000001026 0.000000359 43 1 0.000000346 0.000000448 0.000000118 44 1 -0.000000344 -0.000000130 0.000000201 45 1 -0.000000388 -0.000000225 0.000000104 46 1 0.000000673 0.000000136 -0.000000449 47 1 0.000000676 -0.000000183 -0.000000757 48 1 0.000000711 0.000000167 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000488 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 0.000000042 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= -2.91D-11 DEPred=-1.05D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.16851751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.176123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976560 6.690076 2 9 0 -2.017278 10.804805 2.789887 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114039 11.201013 5.099613 6 7 0 2.097946 10.929545 5.983443 7 7 0 2.721435 12.601898 4.591108 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759693 4.203454 11.983765 10 6 0 3.035323 11.794272 5.636921 11 6 0 1.504552 12.195390 4.278946 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348773 8.336832 4.372333 15 6 0 -1.355689 7.109372 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280773 8.049668 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687714 11.271180 20 6 0 0.126611 6.441838 8.683644 21 6 0 -0.106631 6.377039 10.065283 22 6 0 0.822417 5.801237 10.916235 23 6 0 2.016673 5.281575 10.396190 24 6 0 2.265169 5.349598 9.018679 25 6 0 1.326806 5.924769 8.175836 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311471 10.509838 0.036798 30 6 0 -0.808049 10.865456 0.782487 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978298 11.847464 6.164139 33 1 0 0.877828 12.587127 3.489888 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965308 4.135450 36 1 0 -2.731223 7.072866 8.956079 37 1 0 -1.014799 6.796874 10.485659 38 1 0 0.635279 5.758256 11.983826 39 1 0 3.189848 4.949272 8.616829 40 1 0 1.514941 5.971728 7.109117 41 1 0 1.957080 8.698091 2.405425 42 1 0 0.430828 10.827305 -0.992945 43 1 0 -1.601443 11.471650 0.359179 44 1 0 -0.937901 11.093218 4.816799 45 1 0 -0.267784 10.114800 6.135101 46 1 0 -0.468138 6.498719 3.631730 47 1 0 -2.243983 6.499168 3.635059 48 1 0 -1.360440 7.415297 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911133 5.614119 2.839498 0.000000 6 N 5.901492 5.210511 6.244994 3.094270 1.350156 7 N 7.622768 5.378600 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182716 9.039075 10.166458 10 C 7.187350 5.883316 6.222976 4.058812 2.081342 11 C 6.600505 4.068699 5.244376 3.787529 1.347138 12 C 4.086386 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717673 3.812072 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333320 9.534108 4.991319 5.910098 18 C 2.544038 6.352750 8.790160 4.090193 5.328088 19 C 8.191613 11.589316 12.279610 8.003521 9.164538 20 C 3.984008 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728520 10.848167 6.091723 7.029840 22 C 6.076025 9.956760 11.648557 6.980420 7.942022 23 C 6.766863 10.229109 11.236554 6.788436 7.994262 24 C 6.296975 9.321828 9.933925 5.631897 7.136052 25 C 4.981517 8.000381 8.992359 4.493162 6.111233 26 C 5.262796 2.376571 3.625742 2.356062 3.029709 27 C 6.423863 3.626120 2.347927 2.645131 3.669794 28 C 7.592984 4.080524 1.342497 4.030982 4.693093 29 C 7.835977 3.617952 2.350964 4.944110 5.172421 30 C 6.920044 2.344263 3.608636 4.795567 4.737573 31 C 5.599675 1.355821 4.067471 3.684480 3.704407 32 H 7.964625 6.958422 6.885659 4.787620 3.123314 33 H 6.800492 3.471067 5.011622 4.268145 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833737 37 H 4.426248 8.734608 11.373301 6.590902 7.275843 38 H 6.774121 10.818144 12.696038 8.001196 8.788925 39 H 7.122380 9.764972 9.777239 5.820659 7.467534 40 H 4.923665 7.381799 7.984333 3.644913 5.616427 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142125 43 H 7.358559 2.554592 4.508891 5.765124 5.469808 44 H 4.161940 2.314434 6.137411 3.360147 2.074142 45 H 3.484478 3.837615 6.773776 2.732959 2.039983 46 H 4.214186 4.653053 5.476694 2.616752 5.173928 47 H 3.468731 4.393657 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353694 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414127 0.000000 9 N 9.165455 11.236690 7.634363 0.000000 10 C 1.321554 1.358127 5.708947 9.921072 0.000000 11 C 2.204493 1.320416 5.658969 11.327883 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468597 13 C 3.304731 4.413362 2.976944 10.026385 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173098 10.363782 6.782665 16 C 4.688476 6.419887 1.304078 8.895240 5.961912 17 C 5.991104 8.019425 2.306489 7.761469 7.307833 18 C 5.207075 7.343681 1.378452 6.864030 6.510031 19 C 8.227793 10.359726 6.488553 1.162767 9.069247 20 C 5.596138 7.837620 2.462670 5.394484 6.811143 21 C 6.499761 8.758620 3.732142 4.832547 7.669986 22 C 7.229035 9.479582 4.877441 3.510003 8.287616 23 C 7.167881 9.369247 5.090806 2.592461 8.130407 24 C 6.354245 8.509254 4.251786 3.512689 7.318692 25 C 5.518064 7.705798 2.870712 4.835513 6.619380 26 C 4.054987 4.392936 4.434674 11.366152 4.686272 27 C 4.436883 4.494138 5.194003 11.538953 4.815106 28 C 5.530646 5.086086 6.543593 12.854688 5.677278 29 C 6.223362 5.561150 7.216237 13.942408 6.358500 30 C 5.958091 5.475224 6.695392 13.809966 6.260968 31 C 4.942632 4.912751 5.369342 12.587756 5.475561 32 H 2.100226 2.150186 6.322117 9.609720 1.081661 33 H 3.233278 2.147509 6.161334 12.277503 3.145338 34 H 3.209971 4.980007 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857944 8.908122 3.349940 7.715724 8.158525 37 H 6.858433 9.077637 4.072215 5.636127 8.055293 38 H 8.055199 10.287845 5.836286 3.489895 9.081680 39 H 6.625001 8.659591 4.892238 3.495314 7.467112 40 H 5.117323 7.194106 2.523077 5.650477 6.195236 41 H 4.219176 4.538850 4.937980 10.732929 4.603424 42 H 7.173544 6.291082 8.289605 14.944957 7.188431 43 H 6.753643 6.154182 7.454869 14.720714 7.032654 44 H 3.256411 3.964567 4.097184 10.995528 4.117109 45 H 2.506689 4.183898 2.765155 9.239667 3.738894 46 H 5.634497 6.952882 2.992053 9.638427 6.658671 47 H 6.632910 7.925448 3.468261 10.536381 7.740584 48 H 6.093634 6.953549 4.180965 11.328251 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208056 4.788188 4.820245 3.915466 4.674638 18 C 6.664432 4.388021 4.275554 3.671817 4.348053 19 C 10.364846 8.981355 8.941570 8.924031 9.262673 20 C 7.375868 5.370805 5.290337 4.935095 5.478710 21 C 8.362465 6.411687 6.534261 6.147633 6.770245 22 C 9.241434 7.494047 7.602558 7.346153 7.885110 23 C 9.245744 7.690043 7.640431 7.546369 7.933467 24 C 8.361128 6.846788 6.609625 6.600960 6.870146 25 C 7.384987 5.646646 5.353184 5.238646 5.560281 26 C 3.315802 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667085 28 C 4.395228 4.725833 3.809248 4.771639 4.660695 29 C 4.718088 5.085876 4.353233 5.125937 5.099412 30 C 4.397962 4.398237 3.851348 4.424174 4.640330 31 C 3.703088 3.113824 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581322 4.878675 5.915729 34 H 4.348758 2.649793 1.923948 2.490864 3.089812 35 H 4.926146 2.741778 2.169480 1.093748 2.155305 36 H 8.127583 5.746481 5.879530 4.951717 5.673786 37 H 8.603162 6.560205 6.823121 6.313143 7.049166 38 H 10.077574 8.354353 8.563925 8.277702 8.864931 39 H 8.611834 7.306305 6.952698 7.077457 7.211568 40 H 6.836955 5.159962 4.636932 4.613521 4.786607 41 H 3.993240 3.821020 2.723372 3.863664 3.820093 42 H 5.551340 6.133884 5.437069 6.177025 6.063773 43 H 5.053274 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173354 46 H 6.063205 4.221517 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856554 6.616184 11.505547 7.773930 32 H 6.741472 7.896104 7.011010 8.851147 7.099590 33 H 5.736691 7.635851 7.223043 11.285542 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878354 44 H 3.392248 5.150903 5.019927 9.901026 6.141743 45 H 2.548462 3.918951 3.537077 8.146968 4.487902 46 H 2.767502 4.802512 4.192122 8.574529 5.087120 47 H 2.691466 4.483707 4.393809 9.427063 5.577742 48 H 3.436175 5.707918 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939986 6.727495 27 C 8.712157 9.622840 9.383102 8.163006 7.075875 28 C 10.095533 11.006747 10.743110 9.501253 8.437991 29 C 10.854739 11.865671 11.728575 10.541309 9.396687 30 C 10.334804 11.445417 11.470923 10.378064 9.144923 31 C 8.979955 10.114075 10.200402 9.159575 7.895181 32 H 7.863277 8.312572 8.054137 7.301059 6.793795 33 H 9.097812 10.059921 10.117563 9.212713 8.157617 34 H 5.122241 6.015262 5.862928 4.746636 3.557312 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252953 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419060 6.433211 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226205 12.334884 11.287919 10.022108 44 H 7.104924 8.264799 8.581044 7.804141 6.566955 45 H 5.426155 6.531049 6.836351 6.118662 4.925818 46 H 6.444850 7.430748 7.308464 6.149037 4.919364 47 H 6.777239 7.931295 8.083849 7.115991 5.805095 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657092 6.495060 7.264928 7.268812 33 H 3.143999 3.636066 4.050604 4.069364 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343105 9.152541 10.522686 11.167981 10.523671 38 H 10.065121 10.645785 12.031854 12.861333 12.395027 39 H 8.165860 8.204619 9.489125 10.621765 10.600063 40 H 5.909449 6.141771 7.481200 8.488846 8.328932 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323529 3.655205 4.737287 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436905 4.969698 4.928085 0.000000 35 H 2.830113 7.123370 4.804318 3.491884 0.000000 36 H 7.853700 8.695365 8.562217 5.242911 5.204745 37 H 9.145807 8.313544 9.276308 5.649048 6.816201 38 H 11.047819 9.062173 10.901344 7.037910 8.943673 39 H 9.458322 7.363586 9.485136 5.033725 8.086498 40 H 7.138351 6.440915 7.567579 2.774451 5.629782 41 H 3.369232 5.303942 4.179168 3.168277 4.521699 42 H 3.390745 8.052895 4.836587 6.932971 6.062351 43 H 2.135914 8.060540 4.146373 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551770 3.016617 46 H 4.248950 7.402226 6.237023 2.666754 3.062500 47 H 4.430938 8.585877 6.843246 3.901288 2.516597 48 H 3.068134 7.892715 5.739315 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816852 10.106214 7.359001 5.454655 42 H 11.094027 12.251227 13.933185 11.597898 9.507647 43 H 9.722776 11.168853 13.144512 11.562295 9.247846 44 H 6.042588 7.113400 9.072100 8.320253 6.123792 45 H 4.824915 5.522139 7.348645 6.693047 4.614311 46 H 5.813767 6.882156 8.457146 6.374391 4.037641 47 H 5.373992 6.966365 8.862337 7.533043 5.145560 48 H 6.703999 8.113987 9.926098 8.087169 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773211 0.000000 46 H 3.496104 6.397845 6.060033 4.768069 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819581 48 H 3.556896 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717142564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000012 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2852 1735. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000000750 -0.000000654 2 9 0.000000023 -0.000000015 -0.000000050 3 9 0.000000789 0.000001224 0.000000475 4 8 0.000000224 0.000000274 0.000000090 5 7 -0.000000681 0.000000567 0.000000620 6 7 -0.000000292 -0.000000118 0.000000691 7 7 -0.000000876 0.000000749 0.000001322 8 7 0.000000006 -0.000000369 -0.000000237 9 7 -0.000000317 -0.000000411 -0.000000082 10 6 -0.000000616 0.000000535 0.000000768 11 6 -0.000000077 0.000000088 0.000000462 12 6 -0.000000336 -0.000000100 0.000000269 13 6 0.000000102 0.000000274 0.000000041 14 6 0.000000221 -0.000000145 -0.000000317 15 6 0.000000611 0.000000014 -0.000000500 16 6 0.000000101 -0.000000362 -0.000000414 17 6 -0.000000145 -0.000000855 -0.000000660 18 6 -0.000000061 -0.000000593 -0.000000373 19 6 -0.000000145 -0.000000530 0.000000006 20 6 -0.000000155 -0.000000546 -0.000000365 21 6 -0.000000441 -0.000000716 -0.000000626 22 6 -0.000000515 -0.000000725 -0.000000280 23 6 -0.000000306 -0.000000436 -0.000000278 24 6 -0.000000088 -0.000000167 -0.000000377 25 6 -0.000000101 -0.000000239 -0.000000184 26 6 0.000000302 0.000000358 0.000000155 27 6 0.000000496 0.000000682 0.000000218 28 6 0.000000544 0.000000940 0.000000377 29 6 0.000000590 0.000000828 0.000000299 30 6 0.000000404 0.000000512 0.000000137 31 6 0.000000194 0.000000357 0.000000081 32 1 -0.000000755 0.000000532 0.000001139 33 1 -0.000000386 0.000000378 0.000000739 34 1 0.000000109 0.000000096 0.000000057 35 1 0.000000124 -0.000000249 -0.000000373 36 1 -0.000000310 -0.000001105 -0.000000734 37 1 -0.000000532 -0.000000993 -0.000000481 38 1 -0.000000588 -0.000000953 -0.000000307 39 1 0.000000126 -0.000000020 -0.000000047 40 1 0.000000162 -0.000000057 -0.000000169 41 1 0.000000494 0.000000769 0.000000303 42 1 0.000000680 0.000001012 0.000000393 43 1 0.000000331 0.000000443 0.000000141 44 1 -0.000000356 -0.000000121 0.000000166 45 1 -0.000000414 -0.000000203 0.000000216 46 1 0.000000676 0.000000141 -0.000000451 47 1 0.000000667 -0.000000170 -0.000000745 48 1 0.000000723 0.000000177 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000055 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 4.32D-11 DEPred=-1.18D-11 R=-3.67D+00 Trust test=-3.67D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.73373938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-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 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.108432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962496 7.976574 6.690079 2 9 0 -2.017280 10.804794 2.789885 3 9 0 2.371027 9.380291 -0.060151 4 8 0 1.086118 8.435275 4.457245 5 7 0 1.114026 11.201023 5.099611 6 7 0 2.097945 10.929558 5.983428 7 7 0 2.721399 12.601935 4.591106 8 7 0 -0.484285 7.381149 6.490647 9 7 0 3.759679 4.203422 11.983763 10 6 0 3.035307 11.794301 5.636906 11 6 0 1.504520 12.195410 4.278948 12 6 0 -0.112850 10.439030 5.104451 13 6 0 -0.055268 9.197290 4.171211 14 6 0 -1.348766 8.336824 4.372330 15 6 0 -1.355669 7.109362 3.451679 16 6 0 -1.468503 7.891448 5.803967 17 6 0 -2.181124 7.280786 8.049672 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978822 4.687689 11.271179 20 6 0 0.126611 6.441834 8.683643 21 6 0 -0.106607 6.377085 10.065289 22 6 0 0.822437 5.801277 10.916241 23 6 0 2.016665 5.281557 10.396189 24 6 0 2.265138 5.349530 9.018671 25 6 0 1.326779 5.924709 8.175829 26 6 0 0.059180 9.650890 2.719802 27 6 0 1.176795 9.302228 1.959868 28 6 0 1.284521 9.731910 0.645659 29 6 0 0.311478 10.509844 0.036802 30 6 0 -0.808045 10.865454 0.782488 31 6 0 -0.913192 10.435047 2.095241 32 1 0 3.978286 11.847501 6.164117 33 1 0 0.877783 12.587147 3.489898 34 1 0 0.930485 8.013149 5.323460 35 1 0 -2.212013 8.965294 4.135442 36 1 0 -2.731213 7.072887 8.956086 37 1 0 -1.014752 6.796967 10.485669 38 1 0 0.635319 5.758334 11.983837 39 1 0 3.189796 4.949160 8.616817 40 1 0 1.514896 5.971630 7.109105 41 1 0 1.957092 8.698104 2.405432 42 1 0 0.430836 10.827312 -0.992940 43 1 0 -1.601442 11.471643 0.359179 44 1 0 -0.937914 11.093207 4.816805 45 1 0 -0.267782 10.114795 6.135105 46 1 0 -0.468117 6.498714 3.631737 47 1 0 -2.243962 6.499155 3.635054 48 1 0 -1.360416 7.415285 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909560 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790711 0.000000 5 N 5.435504 3.911126 5.614112 2.839502 0.000000 6 N 5.901486 5.210504 6.244969 3.094265 1.350156 7 N 7.622750 5.378586 5.668857 4.478071 2.191980 8 N 2.556528 5.269446 7.420400 2.777062 4.368183 9 N 9.351331 12.707428 13.182723 9.039080 10.166486 10 C 7.187340 5.883305 6.222955 4.058817 2.081342 11 C 6.600483 4.068685 5.244378 3.787541 1.347137 12 C 4.086367 3.019578 5.827838 2.423105 1.444258 13 C 4.035693 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879845 2.438352 3.846807 15 C 3.717686 3.812075 5.601637 2.954917 5.055370 16 C 1.739097 4.227698 7.165649 2.938621 4.256626 17 C 1.715563 6.333311 9.534109 4.991317 5.910087 18 C 2.544037 6.352747 8.790161 4.090193 5.328090 19 C 8.191611 11.589320 12.279616 8.003526 9.164564 20 C 3.984007 7.639900 9.493465 4.770420 6.039053 21 C 4.701756 8.728504 10.848154 6.091707 7.029814 22 C 6.076025 9.956748 11.648547 6.980409 7.942007 23 C 6.766862 10.229112 11.236558 6.788440 7.994284 24 C 6.296972 9.321844 9.933944 5.631919 7.136109 25 C 4.981515 8.000397 8.992378 4.493187 6.111291 26 C 5.262790 2.376571 3.625742 2.356062 3.029703 27 C 6.423861 3.626120 2.347927 2.645131 3.669788 28 C 7.592982 4.080524 1.342497 4.030982 4.693085 29 C 7.835973 3.617952 2.350964 4.944110 5.172412 30 C 6.920037 2.344263 3.608636 4.795567 4.737564 31 C 5.599667 1.355821 4.067471 3.684480 3.704399 32 H 7.964620 6.958411 6.885631 4.787623 3.123314 33 H 6.800463 3.471050 5.011641 4.268161 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200990 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450496 7.242849 10.613647 6.055385 6.833723 37 H 4.426249 8.734577 11.373275 6.590873 7.275784 38 H 6.774122 10.818123 12.696019 8.001176 8.788890 39 H 7.122377 9.765000 9.777273 5.820696 7.467620 40 H 4.923660 7.381829 7.984370 3.644963 5.616521 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869622 4.505945 2.593898 5.987967 6.142116 43 H 7.358551 2.554592 4.508891 5.765124 5.469798 44 H 4.161910 2.314437 6.137415 3.360147 2.074141 45 H 3.484461 3.837621 6.773774 2.732956 2.039984 46 H 4.214197 4.653057 5.476702 2.616750 5.173929 47 H 3.468751 4.393658 6.576748 3.938780 5.960585 48 H 4.611255 3.474217 4.883682 3.353688 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417736 6.414146 0.000000 9 N 9.165493 11.236744 7.634363 0.000000 10 C 1.321554 1.358126 5.708968 9.921126 0.000000 11 C 2.204493 1.320416 5.658982 11.327920 2.085245 12 C 2.429163 3.602034 3.377890 10.060031 3.468596 13 C 3.304725 4.413366 2.976946 10.026390 4.294693 14 C 4.604099 5.899600 2.479498 10.055601 5.724806 15 C 5.738562 6.934633 3.173091 10.363770 6.782665 16 C 4.688483 6.419890 1.304078 8.895240 5.961919 17 C 5.991104 8.019416 2.306489 7.761467 7.307832 18 C 5.207086 7.343690 1.378451 6.864030 6.510045 19 C 8.227830 10.359775 6.488553 1.162767 9.069298 20 C 5.596158 7.837642 2.462669 5.394483 6.811169 21 C 6.499742 8.758599 3.732137 4.832547 7.669970 22 C 7.229027 9.479575 4.877438 3.510004 8.287612 23 C 7.167913 9.369289 5.090805 2.592462 8.130452 24 C 6.354318 8.509340 4.251788 3.512689 7.318782 25 C 5.518137 7.705878 2.870716 4.835513 6.619465 26 C 4.054973 4.392932 4.434675 11.366158 4.686260 27 C 4.436863 4.494138 5.194005 11.538959 4.815091 28 C 5.530623 5.086080 6.543595 12.854694 5.677258 29 C 6.223342 5.561137 7.216238 13.942414 6.358478 30 C 5.958075 5.475208 6.695392 13.809972 6.260949 31 C 4.942619 4.912738 5.369343 12.587761 5.475546 32 H 2.100226 2.150186 6.322141 9.609787 1.081661 33 H 3.233278 2.147509 6.161342 12.277536 3.145338 34 H 3.209978 4.980027 1.939929 8.177896 4.338852 35 H 5.084203 6.145839 3.322882 10.951376 6.147523 36 H 6.857942 8.908108 3.349940 7.715719 8.158521 37 H 6.858379 9.077574 4.072206 5.636129 8.055236 38 H 8.055168 10.287812 5.836281 3.489896 9.081651 39 H 6.625106 8.659718 4.892243 3.495313 7.467242 40 H 5.117435 7.194227 2.523085 5.650477 6.195363 41 H 4.219156 4.538858 4.937983 10.732935 4.603413 42 H 7.173522 6.291068 8.289606 14.944963 7.188407 43 H 6.753628 6.154162 7.454869 14.720719 7.032634 44 H 3.256413 3.964564 4.097182 10.995534 4.117108 45 H 2.506693 4.183898 2.765159 9.239673 3.738896 46 H 5.634492 6.952892 2.992043 9.638410 6.658673 47 H 6.632909 7.925451 3.468254 10.536366 7.740586 48 H 6.093625 6.953549 4.180958 11.328237 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523559 1.504088 2.481461 17 C 7.208041 4.788171 4.820240 3.915466 4.674645 18 C 6.664434 4.388014 4.275552 3.671816 4.348051 19 C 10.364880 8.981364 8.941574 8.924030 9.262661 20 C 7.375881 5.370804 5.290337 4.935093 5.478705 21 C 8.362439 6.411658 6.534244 6.147627 6.770246 22 C 9.241420 7.494026 7.602546 7.346148 7.885108 23 C 9.245772 7.690050 7.640434 7.546367 7.933457 24 C 8.361195 6.846821 6.609645 6.600962 6.870128 25 C 7.385051 5.646680 5.353206 5.238649 5.560263 26 C 3.315800 2.517401 1.524938 2.537702 2.999467 27 C 3.722370 3.583840 2.533580 3.623594 3.667088 28 C 4.395227 4.725832 3.809248 4.771639 4.660698 29 C 4.718081 5.085876 4.353233 5.125937 5.099415 30 C 4.397951 4.398238 3.851348 4.424174 4.640334 31 C 3.703078 3.113825 2.564708 3.126883 3.618824 32 H 3.129604 4.454669 5.221576 6.626676 7.632716 33 H 1.081136 2.864008 3.581327 4.878674 5.915733 34 H 4.348773 2.649795 1.923949 2.490863 3.089806 35 H 4.926141 2.741780 2.169481 1.093748 2.155305 36 H 8.127564 5.746463 5.879524 4.951718 5.673795 37 H 8.603099 6.560149 6.823089 6.313132 7.049172 38 H 10.077538 8.354318 8.563904 8.277695 8.864933 39 H 8.611934 7.306358 6.952731 7.077463 7.211545 40 H 6.837056 5.160025 4.636973 4.613528 4.786580 41 H 3.993248 3.821019 2.723372 3.863665 3.820094 42 H 5.551333 6.133884 5.437069 6.177025 6.063777 43 H 5.053259 5.079350 4.700523 5.098658 5.352892 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727102 4.173356 46 H 6.063211 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714168 3.515363 2.173011 1.093181 48 H 5.880298 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536021 1.469671 4.231722 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774770 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248508 5.761992 10.309399 6.772738 27 C 4.874935 7.242068 6.561822 10.547122 7.381998 28 C 6.129811 8.534524 7.914648 11.883454 8.762108 29 C 6.579097 8.991438 8.559316 12.931490 9.557759 30 C 5.873343 8.218707 7.969336 12.748246 9.103310 31 C 4.531326 6.856548 6.616181 11.505552 7.773930 32 H 6.741481 7.896108 7.011029 8.851210 7.099623 33 H 5.736686 7.635831 7.223040 11.285571 8.081096 34 H 2.449662 4.201273 3.186523 7.115457 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829297 2.743827 2.729640 4.584180 2.162435 38 H 6.867826 5.072265 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032260 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784111 6.917901 42 H 7.643607 10.058281 9.635940 13.949761 10.628323 43 H 6.517759 8.777413 8.669671 13.640842 9.878353 44 H 3.392237 5.150878 5.019915 9.901031 6.141736 45 H 2.548461 3.918934 3.537070 8.146973 4.487899 46 H 2.767501 4.802518 4.192118 8.574513 5.087111 47 H 2.691468 4.483720 4.393810 9.427050 5.577737 48 H 3.436176 5.707924 5.404756 10.243017 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043721 9.087556 9.047084 7.940005 6.727515 27 C 8.712143 9.622829 9.383107 8.163027 7.075896 28 C 10.095520 11.006736 10.743115 9.501273 8.438011 29 C 10.854725 11.865660 11.728579 10.541328 9.396705 30 C 10.334789 11.445406 11.470926 10.378081 9.144940 31 C 8.979939 10.114063 10.200405 9.159593 7.895199 32 H 7.863266 8.312574 8.054192 7.301163 6.793890 33 H 9.097783 10.059904 10.117586 9.212772 8.157673 34 H 5.122227 6.015251 5.862931 4.746656 3.557336 35 H 6.804016 8.074535 8.405271 7.547486 6.171947 36 H 2.933091 4.252955 5.274951 5.285583 4.288871 37 H 1.085241 2.133555 3.390275 3.873607 3.402787 38 H 2.148054 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061618 8.690716 7.419081 6.433234 42 H 11.932217 12.932246 12.766461 11.558681 10.435735 43 H 11.063346 12.226193 12.334887 11.287936 10.022124 44 H 7.104890 8.264773 8.581045 7.804168 6.566981 45 H 5.426122 6.531025 6.836354 6.118691 4.925851 46 H 6.444849 7.430743 7.308449 6.149013 4.919340 47 H 6.777249 7.931300 8.083838 7.115964 5.805068 48 H 7.833631 8.935935 8.936106 7.821994 6.540055 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661077 5.657073 6.495034 7.264902 7.268790 33 H 3.144005 3.636082 4.050619 4.069369 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302302 8.318025 9.605192 10.031165 9.213568 37 H 8.343074 9.152513 10.522658 11.167952 10.523641 38 H 10.065101 10.645766 12.031835 12.861313 12.395007 39 H 8.165892 8.204653 9.489158 10.621797 10.600093 40 H 5.909487 6.141810 7.481237 8.488879 8.328964 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918415 4.974909 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431931 46 H 3.323534 3.655211 4.737294 5.442471 5.225150 47 H 4.009437 4.729170 5.642462 5.963499 5.409581 48 H 2.667163 3.192813 3.930584 4.238963 3.851459 31 32 33 34 35 31 C 0.000000 32 H 6.517464 0.000000 33 H 3.127970 4.160725 0.000000 34 H 4.436906 4.969713 4.928101 0.000000 35 H 2.830111 7.123372 4.804309 3.491885 0.000000 36 H 7.853694 8.695367 8.562191 5.242909 5.204746 37 H 9.145776 8.313491 9.276243 5.649021 6.816190 38 H 11.047799 9.062148 10.901306 7.037893 8.943667 39 H 9.458352 7.363733 9.485227 5.033757 8.086506 40 H 7.138384 6.441052 7.567670 2.774502 5.629790 41 H 3.369232 5.303926 4.179190 3.168276 4.521699 42 H 3.390745 8.052866 4.836592 6.932970 6.062349 43 H 2.135914 8.060517 4.146361 6.558652 4.573264 44 H 2.800124 5.152982 2.699869 3.637907 2.572080 45 H 4.103610 4.586088 3.797626 2.551770 3.016626 46 H 4.248956 7.402227 6.237033 2.666745 3.062500 47 H 4.430939 8.585880 6.843246 3.901283 2.516595 48 H 3.068139 7.892707 5.739318 3.759886 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315598 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299497 4.958349 4.303132 0.000000 40 H 4.759574 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816825 10.106195 7.359038 5.454699 42 H 11.094025 12.251199 13.933165 11.597929 9.507679 43 H 9.722769 11.168822 13.144492 11.562323 9.247875 44 H 6.042561 7.113339 9.072060 8.320300 6.123843 45 H 4.824897 5.522079 7.348606 6.693096 4.614373 46 H 5.813774 6.882161 8.457146 6.374360 4.037604 47 H 5.374008 6.966388 8.862350 7.533005 5.145515 48 H 6.704007 8.113990 9.926097 8.087147 5.701069 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522600 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496109 6.397852 6.060040 4.768066 4.402616 47 H 4.898592 6.877923 5.989143 4.920123 4.819585 48 H 3.556893 5.136205 4.548400 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301472 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715471487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 307. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 307. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000013 -0.000000805 -0.000000644 2 9 0.000000075 0.000000004 -0.000000033 3 9 0.000000766 0.000001221 0.000000490 4 8 0.000000135 0.000000322 0.000000140 5 7 -0.000000101 -0.000000247 0.000000507 6 7 -0.000000801 0.000000631 0.000000617 7 7 -0.000000218 0.000000326 0.000000735 8 7 0.000000060 -0.000000255 -0.000000343 9 7 -0.000000366 -0.000000385 -0.000000110 10 6 -0.000000595 0.000000396 0.000001204 11 6 -0.000000925 0.000000742 0.000001085 12 6 -0.000000221 0.000000106 0.000000170 13 6 0.000000104 -0.000000082 0.000000032 14 6 0.000000223 -0.000000109 -0.000000320 15 6 0.000000564 0.000000008 -0.000000515 16 6 -0.000000026 -0.000000386 -0.000000394 17 6 -0.000000249 -0.000000862 -0.000000576 18 6 -0.000000167 -0.000000556 -0.000000510 19 6 -0.000000339 -0.000000397 -0.000000194 20 6 -0.000000189 -0.000000527 -0.000000389 21 6 -0.000000343 -0.000000879 -0.000000219 22 6 -0.000000458 -0.000000751 -0.000000366 23 6 -0.000000256 -0.000000465 -0.000000241 24 6 0.000000029 -0.000000244 -0.000000028 25 6 0.000000055 -0.000000216 -0.000000268 26 6 0.000000210 0.000000402 0.000000102 27 6 0.000000414 0.000000709 0.000000311 28 6 0.000000680 0.000000891 0.000000302 29 6 0.000000541 0.000000847 0.000000314 30 6 0.000000340 0.000000539 0.000000201 31 6 0.000000256 0.000000229 0.000000098 32 1 -0.000000661 0.000000550 0.000001134 33 1 -0.000000404 0.000000433 0.000000704 34 1 0.000000117 0.000000161 -0.000000016 35 1 0.000000173 -0.000000245 -0.000000353 36 1 -0.000000377 -0.000001068 -0.000000758 37 1 -0.000000552 -0.000001059 -0.000000500 38 1 -0.000000624 -0.000000974 -0.000000430 39 1 0.000000097 0.000000050 -0.000000089 40 1 0.000000206 -0.000000046 -0.000000210 41 1 0.000000473 0.000000759 0.000000301 42 1 0.000000684 0.000001029 0.000000352 43 1 0.000000345 0.000000451 0.000000113 44 1 -0.000000348 -0.000000138 0.000000207 45 1 -0.000000376 -0.000000229 0.000000052 46 1 0.000000671 0.000000138 -0.000000448 47 1 0.000000679 -0.000000185 -0.000000759 48 1 0.000000708 0.000000168 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000058 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= -3.87D-11 DEPred=-2.11D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.10045900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.543324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017278 10.804806 2.789887 3 9 0 2.371011 9.380272 -0.060161 4 8 0 1.086110 8.435271 4.457241 5 7 0 1.114041 11.201012 5.099614 6 7 0 2.097944 10.929544 5.983447 7 7 0 2.721440 12.601893 4.591111 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759695 4.203458 11.983765 10 6 0 3.035324 11.794268 5.636925 11 6 0 1.504557 12.195387 4.278947 12 6 0 -0.112846 10.439034 5.104447 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109373 3.451678 16 6 0 -1.468509 7.891453 5.803968 17 6 0 -2.181132 7.280771 8.049667 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978835 4.687717 11.271180 20 6 0 0.126611 6.441839 8.683643 21 6 0 -0.106633 6.377035 10.065282 22 6 0 0.822416 5.801235 10.916234 23 6 0 2.016674 5.281577 10.396190 24 6 0 2.265171 5.349604 9.018679 25 6 0 1.326808 5.924774 8.175837 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284509 9.731898 0.645652 29 6 0 0.311469 10.509838 0.036797 30 6 0 -0.808050 10.865457 0.782487 31 6 0 -0.913195 10.435051 2.095240 32 1 0 3.978298 11.847459 6.164146 33 1 0 0.877835 12.587124 3.489886 34 1 0 0.930478 8.013151 5.323459 35 1 0 -2.212018 8.965309 4.135451 36 1 0 -2.731223 7.072864 8.956078 37 1 0 -1.014803 6.796867 10.485658 38 1 0 0.635277 5.758251 11.983825 39 1 0 3.189853 4.949281 8.616830 40 1 0 1.514945 5.971735 7.109118 41 1 0 1.957079 8.698090 2.405424 42 1 0 0.430826 10.827304 -0.992946 43 1 0 -1.601443 11.471650 0.359179 44 1 0 -0.937900 11.093219 4.816797 45 1 0 -0.267786 10.114801 6.135100 46 1 0 -0.468140 6.498720 3.631729 47 1 0 -2.243985 6.499169 3.635059 48 1 0 -1.360443 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435521 3.911134 5.614120 2.839497 0.000000 6 N 5.901491 5.210512 6.244999 3.094270 1.350156 7 N 7.622769 5.378604 5.668860 4.478053 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368169 9 N 9.351332 12.707423 13.182716 9.039074 10.166454 10 C 7.187349 5.883319 6.222980 4.058811 2.081342 11 C 6.600508 4.068702 5.244375 3.787526 1.347138 12 C 4.086388 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717672 3.812071 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256624 17 C 1.715562 6.333321 9.534108 4.991320 5.910098 18 C 2.544038 6.352751 8.790160 4.090193 5.328087 19 C 8.191613 11.589316 12.279610 8.003520 9.164534 20 C 3.984008 7.639901 9.493463 4.770418 6.039040 21 C 4.701755 8.728521 10.848168 6.091724 7.029840 22 C 6.076025 9.956761 11.648558 6.980421 7.942021 23 C 6.766863 10.229109 11.236553 6.788435 7.994259 24 C 6.296975 9.321826 9.933923 5.631895 7.136046 25 C 4.981518 8.000379 8.992357 4.493160 6.111227 26 C 5.262796 2.376571 3.625742 2.356062 3.029710 27 C 6.423863 3.626120 2.347927 2.645132 3.669795 28 C 7.592984 4.080524 1.342497 4.030982 4.693094 29 C 7.835977 3.617952 2.350964 4.944110 5.172423 30 C 6.920045 2.344263 3.608636 4.795567 4.737575 31 C 5.599676 1.355821 4.067471 3.684480 3.704408 32 H 7.964623 6.958425 6.885665 4.787619 3.123314 33 H 6.800495 3.471071 5.011618 4.268142 2.137364 34 H 4.126052 4.785561 5.738251 0.976084 3.200978 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833737 37 H 4.426247 8.734611 11.373303 6.590904 7.275846 38 H 6.774121 10.818145 12.696039 8.001197 8.788926 39 H 7.122381 9.764970 9.777237 5.820656 7.467526 40 H 4.923665 7.381797 7.984331 3.644909 5.616419 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869626 4.505946 2.593898 5.987968 6.142127 43 H 7.358560 2.554592 4.508891 5.765124 5.469810 44 H 4.161944 2.314433 6.137410 3.360147 2.074142 45 H 3.484478 3.837613 6.773776 2.732959 2.039983 46 H 4.214184 4.653053 5.476694 2.616753 5.173928 47 H 3.468729 4.393656 6.576746 3.938783 5.960585 48 H 4.611242 3.474210 4.883682 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414124 0.000000 9 N 9.165450 11.236682 7.634363 0.000000 10 C 1.321554 1.358127 5.708943 9.921063 0.000000 11 C 2.204493 1.320416 5.658967 11.327877 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468597 13 C 3.304731 4.413362 2.976944 10.026385 4.294695 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934629 3.173099 10.363784 6.782665 16 C 4.688474 6.419886 1.304078 8.895241 5.961910 17 C 5.991102 8.019424 2.306489 7.761469 7.307831 18 C 5.207072 7.343678 1.378452 6.864030 6.510028 19 C 8.227788 10.359718 6.488553 1.162767 9.069238 20 C 5.596133 7.837616 2.462670 5.394484 6.811138 21 C 6.499759 8.758619 3.732142 4.832547 7.669984 22 C 7.229033 9.479579 4.877441 3.510004 8.287612 23 C 7.167875 9.369240 5.090806 2.592462 8.130399 24 C 6.354237 8.509244 4.251786 3.512689 7.318681 25 C 5.518056 7.705788 2.870712 4.835513 6.619370 26 C 4.054990 4.392937 4.434674 11.366152 4.686275 27 C 4.436886 4.494139 5.194003 11.538952 4.815109 28 C 5.530650 5.086088 6.543593 12.854688 5.677282 29 C 6.223367 5.561153 7.216237 13.942408 6.358504 30 C 5.958095 5.475228 6.695392 13.809966 6.260973 31 C 4.942634 4.912754 5.369342 12.587755 5.475564 32 H 2.100226 2.150186 6.322112 9.609709 1.081661 33 H 3.233278 2.147509 6.161333 12.277498 3.145339 34 H 3.209970 4.980003 1.939926 8.177891 4.338834 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857942 8.908122 3.349940 7.715724 8.158523 37 H 6.858434 9.077639 4.072215 5.636127 8.055294 38 H 8.055198 10.287844 5.836286 3.489895 9.081678 39 H 6.624992 8.659578 4.892238 3.495315 7.467099 40 H 5.117313 7.194093 2.523077 5.650477 6.195223 41 H 4.219180 4.538849 4.937980 10.732929 4.603426 42 H 7.173548 6.291086 8.289605 14.944957 7.188436 43 H 6.753646 6.154187 7.454869 14.720714 7.032659 44 H 3.256411 3.964568 4.097185 10.995528 4.117109 45 H 2.506688 4.183898 2.765154 9.239668 3.738893 46 H 5.634498 6.952881 2.992054 9.638429 6.658671 47 H 6.632910 7.925447 3.468262 10.536382 7.740584 48 H 6.093636 6.953549 4.180966 11.328252 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788189 4.820246 3.915466 4.674637 18 C 6.664431 4.388021 4.275554 3.671817 4.348053 19 C 10.364841 8.981354 8.941569 8.924032 9.262674 20 C 7.375866 5.370805 5.290337 4.935095 5.478711 21 C 8.362465 6.411689 6.534262 6.147633 6.770245 22 C 9.241433 7.494048 7.602559 7.346153 7.885110 23 C 9.245739 7.690043 7.640430 7.546369 7.933469 24 C 8.361121 6.846786 6.609624 6.600960 6.870147 25 C 7.384980 5.646643 5.353182 5.238646 5.560283 26 C 3.315803 2.517401 1.524938 2.537701 2.999464 27 C 3.722367 3.583840 2.533580 3.623593 3.667085 28 C 4.395228 4.725833 3.809248 4.771639 4.660695 29 C 4.718089 5.085876 4.353233 5.125937 5.099411 30 C 4.397965 4.398237 3.851348 4.424174 4.640329 31 C 3.703091 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864009 3.581321 4.878676 5.915729 34 H 4.348755 2.649792 1.923948 2.490864 3.089813 35 H 4.926147 2.741777 2.169480 1.093748 2.155305 36 H 8.127584 5.746482 5.879530 4.951717 5.673785 37 H 8.603166 6.560209 6.823123 6.313144 7.049166 38 H 10.077575 8.354356 8.563927 8.277703 8.864932 39 H 8.611823 7.306301 6.952696 7.077457 7.211571 40 H 6.836945 5.159958 4.636929 4.613520 4.786610 41 H 3.993238 3.821021 2.723372 3.863664 3.820093 42 H 5.551342 6.133884 5.437069 6.177025 6.063773 43 H 5.053277 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880300 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741469 7.896101 7.011005 8.851137 7.099584 33 H 5.736691 7.635854 7.223044 11.285538 8.081088 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140802 6.284264 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878354 44 H 3.392250 5.150906 5.019930 9.901027 6.141744 45 H 2.548462 3.918952 3.537078 8.146969 4.487902 46 H 2.767502 4.802512 4.192123 8.574531 5.087121 47 H 2.691465 4.483706 4.393809 9.427065 5.577743 48 H 3.436175 5.707917 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095534 11.006748 10.743110 9.501252 8.437989 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334805 11.445418 11.470922 10.378062 9.144921 31 C 8.979956 10.114076 10.200402 9.159574 7.895180 32 H 7.863273 8.312566 8.054128 7.301047 6.793784 33 H 9.097813 10.059921 10.117559 9.212706 8.157611 34 H 5.122242 6.015262 5.862927 4.746634 3.557310 35 H 6.804022 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419058 6.433209 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063363 12.226206 12.334884 11.287918 10.022107 44 H 7.104927 8.264801 8.581044 7.804140 6.566953 45 H 5.426158 6.531051 6.836351 6.118660 4.925816 46 H 6.444851 7.430749 7.308466 6.149040 4.919366 47 H 6.777238 7.931295 8.083850 7.115993 5.805097 48 H 7.833633 8.935940 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657096 6.495065 7.264934 7.268817 33 H 3.143998 3.636063 4.050602 4.069363 3.624411 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343107 9.152543 10.522688 11.167983 10.523674 38 H 10.065123 10.645787 12.031856 12.861334 12.395028 39 H 8.165857 8.204616 9.489122 10.621763 10.600061 40 H 5.909446 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042820 45 H 3.462138 4.492181 5.717541 6.138476 5.431928 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517484 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436905 4.969696 4.928082 0.000000 35 H 2.830113 7.123370 4.804319 3.491884 0.000000 36 H 7.853701 8.695362 8.562220 5.242911 5.204745 37 H 9.145809 8.313543 9.276313 5.649050 6.816202 38 H 11.047821 9.062169 10.901346 7.037911 8.943673 39 H 9.458319 7.363570 9.485126 5.033722 8.086498 40 H 7.138349 6.440901 7.567570 2.774447 5.629781 41 H 3.369232 5.303946 4.179165 3.168277 4.521699 42 H 3.390745 8.052902 4.836586 6.932971 6.062351 43 H 2.135914 8.060545 4.146376 6.558652 4.573267 44 H 2.800119 5.152982 2.699877 3.637907 2.572083 45 H 4.103606 4.586085 3.797629 2.551770 3.016615 46 H 4.248950 7.402226 6.237021 2.666756 3.062500 47 H 4.430937 8.585877 6.843247 3.901288 2.516597 48 H 3.068134 7.892717 5.739315 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299011 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358999 5.454652 42 H 11.094028 12.251229 13.933187 11.597895 9.507645 43 H 9.722777 11.168855 13.144514 11.562292 9.247844 44 H 6.042591 7.113406 9.072104 8.320250 6.123788 45 H 4.824916 5.522144 7.348648 6.693044 4.614307 46 H 5.813766 6.882156 8.457147 6.374394 4.037645 47 H 5.373990 6.966364 8.862336 7.533046 5.145564 48 H 6.703998 8.113987 9.926098 8.087171 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974716 4.522594 0.000000 45 H 4.568104 7.197552 6.081196 1.773211 0.000000 46 H 3.496103 6.397844 6.060032 4.768069 4.402618 47 H 4.898590 6.877921 5.989141 4.920128 4.819581 48 H 3.556896 5.136202 4.548394 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717335287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000018 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3291 3010. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 -0.000000758 -0.000000654 2 9 0.000000029 -0.000000019 -0.000000072 3 9 0.000000817 0.000001216 0.000000453 4 8 0.000000208 0.000000260 0.000000096 5 7 -0.000000617 0.000000754 0.000000649 6 7 -0.000000272 -0.000000184 0.000000640 7 7 -0.000000986 0.000000975 0.000001226 8 7 -0.000000034 -0.000000348 -0.000000304 9 7 -0.000000311 -0.000000417 -0.000000076 10 6 -0.000000698 0.000000334 0.000000871 11 6 -0.000000068 -0.000000109 0.000000405 12 6 -0.000000339 -0.000000131 0.000000309 13 6 0.000000113 0.000000384 0.000000039 14 6 0.000000210 -0.000000170 -0.000000302 15 6 0.000000638 0.000000009 -0.000000499 16 6 0.000000147 -0.000000359 -0.000000410 17 6 -0.000000166 -0.000000843 -0.000000667 18 6 -0.000000085 -0.000000588 -0.000000349 19 6 -0.000000275 -0.000000451 -0.000000117 20 6 -0.000000165 -0.000000544 -0.000000341 21 6 -0.000000420 -0.000000725 -0.000000575 22 6 -0.000000387 -0.000000785 -0.000000323 23 6 -0.000000294 -0.000000445 -0.000000214 24 6 -0.000000102 -0.000000174 -0.000000272 25 6 -0.000000028 -0.000000289 -0.000000184 26 6 0.000000336 0.000000344 0.000000146 27 6 0.000000471 0.000000683 0.000000242 28 6 0.000000515 0.000000938 0.000000413 29 6 0.000000584 0.000000833 0.000000283 30 6 0.000000392 0.000000508 0.000000161 31 6 0.000000213 0.000000368 0.000000082 32 1 -0.000000720 0.000000557 0.000001143 33 1 -0.000000341 0.000000370 0.000000765 34 1 0.000000122 0.000000097 0.000000045 35 1 0.000000120 -0.000000260 -0.000000370 36 1 -0.000000300 -0.000001119 -0.000000722 37 1 -0.000000550 -0.000000990 -0.000000494 38 1 -0.000000601 -0.000000954 -0.000000349 39 1 0.000000101 0.000000006 -0.000000045 40 1 0.000000151 -0.000000035 -0.000000186 41 1 0.000000497 0.000000773 0.000000296 42 1 0.000000682 0.000001011 0.000000390 43 1 0.000000334 0.000000442 0.000000144 44 1 -0.000000337 -0.000000130 0.000000170 45 1 -0.000000421 -0.000000184 0.000000212 46 1 0.000000661 0.000000150 -0.000000456 47 1 0.000000658 -0.000000174 -0.000000743 48 1 0.000000723 0.000000173 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000057 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.91D-11 DEPred=-2.54D-11 R=-7.51D-01 Trust test=-7.51D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.71424407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-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 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-1.861583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976571 6.690079 2 9 0 -2.017278 10.804798 2.789886 3 9 0 2.371024 9.380285 -0.060153 4 8 0 1.086117 8.435274 4.457245 5 7 0 1.114030 11.201022 5.099609 6 7 0 2.097949 10.929556 5.983426 7 7 0 2.721405 12.601930 4.591102 8 7 0 -0.484286 7.381152 6.490649 9 7 0 3.759680 4.203427 11.983763 10 6 0 3.035312 11.794298 5.636903 11 6 0 1.504526 12.195406 4.278944 12 6 0 -0.112848 10.439031 5.104451 13 6 0 -0.055269 9.197290 4.171211 14 6 0 -1.348767 8.336826 4.372332 15 6 0 -1.355674 7.109365 3.451680 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181126 7.280783 8.049671 18 6 0 -0.860604 7.035205 7.770818 19 6 0 2.978823 4.687693 11.271180 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106615 6.377070 10.065288 22 6 0 0.822430 5.801263 10.916240 23 6 0 2.016666 5.281559 10.396190 24 6 0 2.265146 5.349549 9.018674 25 6 0 1.326786 5.924725 8.175832 26 6 0 0.059179 9.650889 2.719803 27 6 0 1.176793 9.302225 1.959868 28 6 0 1.284519 9.731906 0.645658 29 6 0 0.311477 10.509842 0.036801 30 6 0 -0.808045 10.865455 0.782489 31 6 0 -0.913192 10.435048 2.095242 32 1 0 3.978291 11.847497 6.164114 33 1 0 0.877790 12.587142 3.489894 34 1 0 0.930484 8.013149 5.323460 35 1 0 -2.212013 8.965298 4.135445 36 1 0 -2.731216 7.072881 8.956084 37 1 0 -1.014767 6.796938 10.485667 38 1 0 0.635306 5.758308 11.983834 39 1 0 3.189810 4.949191 8.616821 40 1 0 1.514909 5.971659 7.109109 41 1 0 1.957089 8.698100 2.405431 42 1 0 0.430834 10.827309 -0.992941 43 1 0 -1.601441 11.471645 0.359180 44 1 0 -0.937910 11.093209 4.816806 45 1 0 -0.267779 10.114796 6.135105 46 1 0 -0.468122 6.498716 3.631737 47 1 0 -2.243967 6.499159 3.635057 48 1 0 -1.360421 7.415288 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435510 3.911126 5.614112 2.839502 0.000000 6 N 5.901492 5.210504 6.244970 3.094265 1.350156 7 N 7.622756 5.378585 5.668856 4.478070 2.191980 8 N 2.556528 5.269446 7.420400 2.777061 4.368182 9 N 9.351331 12.707428 13.182722 9.039079 10.166483 10 C 7.187346 5.883305 6.222956 4.058817 2.081342 11 C 6.600489 4.068684 5.244376 3.787539 1.347137 12 C 4.086372 3.019578 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717682 3.812075 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256627 17 C 1.715562 6.333314 9.534109 4.991318 5.910093 18 C 2.544037 6.352748 8.790161 4.090194 5.328092 19 C 8.191612 11.589320 12.279615 8.003525 9.164561 20 C 3.984007 7.639901 9.493465 4.770420 6.039053 21 C 4.701756 8.728509 10.848159 6.091713 7.029826 22 C 6.076025 9.956753 11.648551 6.980413 7.942016 23 C 6.766862 10.229111 11.236558 6.788439 7.994282 24 C 6.296973 9.321839 9.933939 5.631913 7.136096 25 C 4.981515 8.000393 8.992373 4.493180 6.111278 26 C 5.262792 2.376571 3.625742 2.356061 3.029703 27 C 6.423861 3.626120 2.347927 2.645131 3.669788 28 C 7.592982 4.080524 1.342497 4.030981 4.693085 29 C 7.835974 3.617952 2.350964 4.944109 5.172412 30 C 6.920039 2.344263 3.608636 4.795567 4.737564 31 C 5.599669 1.355821 4.067471 3.684480 3.704398 32 H 7.964626 6.958411 6.885632 4.787624 3.123314 33 H 6.800468 3.471049 5.011638 4.268159 2.137364 34 H 4.126051 4.785562 5.738250 0.976084 3.200989 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242852 10.613647 6.055386 6.833730 37 H 4.426249 8.734587 11.373283 6.590882 7.275805 38 H 6.774122 10.818130 12.696026 8.001183 8.788906 39 H 7.122378 9.764992 9.777264 5.820685 7.467599 40 H 4.923661 7.381820 7.984359 3.644949 5.616497 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869623 4.505945 2.593898 5.987967 6.142116 43 H 7.358553 2.554592 4.508891 5.765124 5.469798 44 H 4.161915 2.314437 6.137416 3.360147 2.074141 45 H 3.484468 3.837622 6.773774 2.732956 2.039984 46 H 4.214194 4.653057 5.476700 2.616750 5.173929 47 H 3.468746 4.393658 6.576747 3.938780 5.960585 48 H 4.611252 3.474216 4.883681 3.353689 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417735 6.414145 0.000000 9 N 9.165490 11.236740 7.634363 0.000000 10 C 1.321554 1.358127 5.708967 9.921122 0.000000 11 C 2.204493 1.320416 5.658980 11.327917 2.085245 12 C 2.429163 3.602033 3.377889 10.060028 3.468596 13 C 3.304726 4.413365 2.976946 10.026389 4.294693 14 C 4.604099 5.899599 2.479498 10.055601 5.724806 15 C 5.738563 6.934632 3.173093 10.363772 6.782665 16 C 4.688483 6.419891 1.304078 8.895240 5.961920 17 C 5.991110 8.019421 2.306489 7.761468 7.307838 18 C 5.207089 7.343692 1.378451 6.864030 6.510047 19 C 8.227826 10.359771 6.488553 1.162767 9.069294 20 C 5.596159 7.837642 2.462669 5.394483 6.811170 21 C 6.499756 8.758613 3.732139 4.832547 7.669984 22 C 7.229038 9.479586 4.877439 3.510004 8.287624 23 C 7.167911 9.369286 5.090805 2.592462 8.130449 24 C 6.354303 8.509324 4.251788 3.512689 7.318765 25 C 5.518121 7.705862 2.870715 4.835513 6.619448 26 C 4.054973 4.392931 4.434675 11.366157 4.686260 27 C 4.436863 4.494137 5.194005 11.538958 4.815092 28 C 5.530624 5.086079 6.543595 12.854693 5.677258 29 C 6.223342 5.561136 7.216238 13.942413 6.358478 30 C 5.958075 5.475207 6.695392 13.809971 6.260949 31 C 4.942619 4.912737 5.369343 12.587760 5.475546 32 H 2.100226 2.150186 6.322140 9.609782 1.081661 33 H 3.233278 2.147509 6.161341 12.277532 3.145338 34 H 3.209978 4.980026 1.939929 8.177895 4.338851 35 H 5.084203 6.145838 3.322882 10.951376 6.147523 36 H 6.857949 8.908116 3.349940 7.715720 8.158528 37 H 6.858403 9.077599 4.072209 5.636128 8.055262 38 H 8.055186 10.287831 5.836283 3.489896 9.081670 39 H 6.625080 8.659690 4.892241 3.495314 7.467213 40 H 5.117406 7.194199 2.523083 5.650477 6.195332 41 H 4.219157 4.538857 4.937983 10.732934 4.603413 42 H 7.173522 6.291067 8.289606 14.944962 7.188407 43 H 6.753628 6.154161 7.454869 14.720719 7.032634 44 H 3.256413 3.964564 4.097181 10.995532 4.117108 45 H 2.506693 4.183898 2.765158 9.239671 3.738895 46 H 5.634493 6.952891 2.992045 9.638414 6.658673 47 H 6.632910 7.925450 3.468255 10.536369 7.740586 48 H 6.093626 6.953548 4.180959 11.328240 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788176 4.820241 3.915466 4.674643 18 C 6.664436 4.388016 4.275553 3.671816 4.348051 19 C 10.364877 8.981362 8.941573 8.924030 9.262663 20 C 7.375881 5.370805 5.290337 4.935094 5.478706 21 C 8.362451 6.411667 6.534250 6.147629 6.770245 22 C 9.241430 7.494033 7.602550 7.346149 7.885107 23 C 9.245770 7.690048 7.640433 7.546368 7.933459 24 C 8.361181 6.846811 6.609640 6.600961 6.870132 25 C 7.385037 5.646670 5.353199 5.238648 5.560267 26 C 3.315798 2.517401 1.524938 2.537701 2.999466 27 C 3.722367 3.583840 2.533580 3.623594 3.667087 28 C 4.395225 4.725833 3.809248 4.771639 4.660697 29 C 4.718079 5.085877 4.353233 5.125937 5.099414 30 C 4.397949 4.398238 3.851348 4.424174 4.640333 31 C 3.703076 3.113825 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626677 7.632717 33 H 1.081136 2.864008 3.581325 4.878672 5.915730 34 H 4.348772 2.649794 1.923948 2.490863 3.089807 35 H 4.926140 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746468 5.879526 4.951718 5.673792 37 H 8.603122 6.560166 6.823099 6.313135 7.049170 38 H 10.077555 8.354329 8.563911 8.277697 8.864932 39 H 8.611910 7.306342 6.952721 7.077461 7.211550 40 H 6.837030 5.160006 4.636961 4.613525 4.786587 41 H 3.993246 3.821020 2.723372 3.863665 3.820094 42 H 5.551331 6.133885 5.437070 6.177025 6.063776 43 H 5.053257 5.079350 4.700523 5.098659 5.352891 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727102 4.173357 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173011 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873344 8.218708 7.969337 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741482 7.896114 7.011031 8.851206 7.099624 33 H 5.736686 7.635836 7.223042 11.285568 8.081096 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058282 9.635940 13.949760 10.628323 43 H 6.517759 8.777415 8.669672 13.640842 9.878353 44 H 3.392238 5.150883 5.019916 9.901029 6.141736 45 H 2.548463 3.918940 3.537072 8.146971 4.487900 46 H 2.767501 4.802516 4.192119 8.574516 5.087112 47 H 2.691467 4.483716 4.393809 9.427052 5.577738 48 H 3.436176 5.707922 5.404756 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047083 7.940000 6.727509 27 C 8.712147 9.622833 9.383106 8.163021 7.075890 28 C 10.095524 11.006740 10.743114 9.501267 8.438005 29 C 10.854729 11.865663 11.728578 10.541323 9.396700 30 C 10.334794 11.445410 11.470926 10.378077 9.144935 31 C 8.979944 10.114067 10.200405 9.159588 7.895194 32 H 7.863281 8.312587 8.054190 7.301144 6.793873 33 H 9.097794 10.059912 10.117584 9.212759 8.157660 34 H 5.122232 6.015255 5.862931 4.746651 3.557329 35 H 6.804018 8.074536 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285586 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265559 9.061622 8.690715 7.419075 6.433228 42 H 11.932221 12.932249 12.766460 11.558676 10.435730 43 H 11.063351 12.226197 12.334887 11.287931 10.022119 44 H 7.104898 8.264779 8.581044 7.804159 6.566972 45 H 5.426132 6.531031 6.836352 6.118681 4.925840 46 H 6.444848 7.430743 7.308452 6.149019 4.919346 47 H 6.777245 7.931297 8.083840 7.115970 5.805075 48 H 7.833631 8.935935 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661077 5.657074 6.495035 7.264902 7.268790 33 H 3.144002 3.636078 4.050615 4.069366 3.624402 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343083 9.152521 10.522667 11.167961 10.523651 38 H 10.065108 10.645772 12.031841 12.861319 12.395013 39 H 8.165883 8.204644 9.489149 10.621788 10.600085 40 H 5.909476 6.141799 7.481226 8.488869 8.328955 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918416 4.974910 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729169 5.642461 5.963499 5.409580 48 H 2.667163 3.192813 3.930583 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517464 0.000000 33 H 3.127967 4.160725 0.000000 34 H 4.436906 4.969713 4.928099 0.000000 35 H 2.830112 7.123372 4.804308 3.491885 0.000000 36 H 7.853696 8.695374 8.562198 5.242910 5.204745 37 H 9.145785 8.313518 9.276264 5.649030 6.816194 38 H 11.047805 9.062169 10.901321 7.037899 8.943669 39 H 9.458343 7.363701 9.485205 5.033748 8.086504 40 H 7.138375 6.441020 7.567646 2.774487 5.629787 41 H 3.369232 5.303928 4.179186 3.168276 4.521699 42 H 3.390745 8.052867 4.836589 6.932970 6.062349 43 H 2.135914 8.060517 4.146359 6.558652 4.573265 44 H 2.800125 5.152982 2.699870 3.637906 2.572080 45 H 4.103610 4.586088 3.797626 2.551769 3.016626 46 H 4.248955 7.402228 6.237030 2.666747 3.062500 47 H 4.430939 8.585880 6.843244 3.901284 2.516595 48 H 3.068138 7.892708 5.739315 3.759887 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315591 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816834 10.106201 7.359028 5.454686 42 H 11.094025 12.251208 13.933172 11.597920 9.507670 43 H 9.722771 11.168832 13.144499 11.562315 9.247867 44 H 6.042566 7.113355 9.072070 8.320285 6.123827 45 H 4.824903 5.522097 7.348618 6.693080 4.614353 46 H 5.813771 6.882159 8.457144 6.374368 4.037614 47 H 5.374003 6.966381 8.862345 7.533015 5.145527 48 H 6.704005 8.113989 9.926097 8.087152 5.701074 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974724 4.522601 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768066 4.402617 47 H 4.898591 6.877922 5.989142 4.920123 4.819585 48 H 3.556893 5.136204 4.548399 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715766123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000011 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000046 -0.000000795 -0.000000632 2 9 0.000000065 0.000000006 -0.000000006 3 9 0.000000750 0.000001226 0.000000502 4 8 0.000000192 0.000000295 0.000000133 5 7 -0.000000281 -0.000000457 0.000000358 6 7 -0.000000750 0.000000756 0.000000777 7 7 -0.000000137 0.000000089 0.000000852 8 7 0.000000084 -0.000000254 -0.000000331 9 7 -0.000000352 -0.000000382 -0.000000103 10 6 -0.000000485 0.000000581 0.000001018 11 6 -0.000000828 0.000000970 0.000001247 12 6 -0.000000212 0.000000008 0.000000089 13 6 0.000000061 -0.000000072 0.000000056 14 6 0.000000220 -0.000000093 -0.000000333 15 6 0.000000558 0.000000007 -0.000000506 16 6 -0.000000009 -0.000000411 -0.000000399 17 6 -0.000000272 -0.000000854 -0.000000582 18 6 -0.000000161 -0.000000572 -0.000000515 19 6 -0.000000333 -0.000000418 -0.000000181 20 6 -0.000000180 -0.000000534 -0.000000357 21 6 -0.000000390 -0.000000851 -0.000000279 22 6 -0.000000474 -0.000000745 -0.000000351 23 6 -0.000000216 -0.000000486 -0.000000207 24 6 0.000000019 -0.000000235 -0.000000083 25 6 0.000000039 -0.000000207 -0.000000283 26 6 0.000000187 0.000000399 0.000000114 27 6 0.000000450 0.000000703 0.000000273 28 6 0.000000672 0.000000903 0.000000293 29 6 0.000000554 0.000000841 0.000000319 30 6 0.000000365 0.000000534 0.000000168 31 6 0.000000223 0.000000243 0.000000094 32 1 -0.000000733 0.000000526 0.000001106 33 1 -0.000000457 0.000000445 0.000000668 34 1 0.000000108 0.000000159 0.000000011 35 1 0.000000161 -0.000000234 -0.000000363 36 1 -0.000000354 -0.000001067 -0.000000766 37 1 -0.000000537 -0.000001050 -0.000000502 38 1 -0.000000623 -0.000000968 -0.000000400 39 1 0.000000110 0.000000037 -0.000000090 40 1 0.000000196 -0.000000049 -0.000000203 41 1 0.000000481 0.000000757 0.000000309 42 1 0.000000684 0.000001025 0.000000363 43 1 0.000000340 0.000000451 0.000000121 44 1 -0.000000374 -0.000000112 0.000000181 45 1 -0.000000385 -0.000000241 0.000000092 46 1 0.000000680 0.000000134 -0.000000447 47 1 0.000000679 -0.000000180 -0.000000758 48 1 0.000000711 0.000000174 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001247 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000064 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.41D-11 DEPred=-1.86D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.85008775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.205502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690075 2 9 0 -2.017278 10.804806 2.789888 3 9 0 2.371010 9.380271 -0.060162 4 8 0 1.086110 8.435271 4.457241 5 7 0 1.114041 11.201011 5.099615 6 7 0 2.097943 10.929543 5.983450 7 7 0 2.721443 12.601890 4.591113 8 7 0 -0.484288 7.381161 6.490650 9 7 0 3.759696 4.203460 11.983765 10 6 0 3.035324 11.794265 5.636928 11 6 0 1.504559 12.195386 4.278948 12 6 0 -0.112846 10.439034 5.104447 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348775 8.336833 4.372332 15 6 0 -1.355691 7.109373 3.451678 16 6 0 -1.468509 7.891453 5.803968 17 6 0 -2.181132 7.280771 8.049667 18 6 0 -0.860607 7.035204 7.770816 19 6 0 2.978835 4.687719 11.271180 20 6 0 0.126611 6.441840 8.683643 21 6 0 -0.106633 6.377035 10.065282 22 6 0 0.822416 5.801236 10.916234 23 6 0 2.016675 5.281578 10.396190 24 6 0 2.265172 5.349606 9.018679 25 6 0 1.326809 5.924775 8.175837 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176784 9.302218 1.959861 28 6 0 1.284508 9.731898 0.645651 29 6 0 0.311468 10.509838 0.036797 30 6 0 -0.808050 10.865457 0.782487 31 6 0 -0.913196 10.435051 2.095240 32 1 0 3.978298 11.847455 6.164149 33 1 0 0.877838 12.587124 3.489887 34 1 0 0.930478 8.013151 5.323459 35 1 0 -2.212018 8.965309 4.135450 36 1 0 -2.731223 7.072864 8.956077 37 1 0 -1.014803 6.796866 10.485658 38 1 0 0.635277 5.758251 11.983825 39 1 0 3.189854 4.949284 8.616830 40 1 0 1.514946 5.971737 7.109118 41 1 0 1.957078 8.698089 2.405423 42 1 0 0.430825 10.827304 -0.992946 43 1 0 -1.601444 11.471650 0.359179 44 1 0 -0.937899 11.093220 4.816795 45 1 0 -0.267788 10.114801 6.135100 46 1 0 -0.468141 6.498720 3.631728 47 1 0 -2.243985 6.499170 3.635058 48 1 0 -1.360443 7.415299 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790712 0.000000 5 N 5.435521 3.911135 5.614122 2.839496 0.000000 6 N 5.901490 5.210512 6.245002 3.094271 1.350156 7 N 7.622769 5.378606 5.668861 4.478051 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368168 9 N 9.351333 12.707422 13.182716 9.039074 10.166451 10 C 7.187348 5.883320 6.222983 4.058810 2.081342 11 C 6.600508 4.068704 5.244377 3.787526 1.347138 12 C 4.086388 3.019575 5.827838 2.423105 1.444259 13 C 4.035701 2.888185 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717672 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256624 17 C 1.715562 6.333321 9.534108 4.991319 5.910098 18 C 2.544038 6.352750 8.790160 4.090193 5.328085 19 C 8.191613 11.589315 12.279610 8.003520 9.164532 20 C 3.984008 7.639901 9.493463 4.770418 6.039038 21 C 4.701755 8.728521 10.848168 6.091724 7.029839 22 C 6.076025 9.956761 11.648558 6.980421 7.942020 23 C 6.766864 10.229108 11.236554 6.788435 7.994256 24 C 6.296975 9.321826 9.933923 5.631895 7.136043 25 C 4.981518 8.000379 8.992357 4.493159 6.111225 26 C 5.262796 2.376571 3.625742 2.356062 3.029711 27 C 6.423863 3.626120 2.347927 2.645132 3.669796 28 C 7.592984 4.080524 1.342497 4.030982 4.693095 29 C 7.835977 3.617952 2.350964 4.944110 5.172424 30 C 6.920045 2.344263 3.608636 4.795567 4.737576 31 C 5.599676 1.355821 4.067471 3.684480 3.704410 32 H 7.964622 6.958426 6.885668 4.787618 3.123315 33 H 6.800497 3.471074 5.011618 4.268141 2.137364 34 H 4.126052 4.785560 5.738251 0.976084 3.200976 35 H 2.840241 2.287403 6.227319 3.355911 4.121971 36 H 2.450494 7.242859 10.613646 6.055388 6.833737 37 H 4.426247 8.734610 11.373303 6.590905 7.275845 38 H 6.774121 10.818144 12.696040 8.001197 8.788925 39 H 7.122381 9.764969 9.777236 5.820655 7.467522 40 H 4.923666 7.381796 7.984330 3.644908 5.616416 41 H 6.563624 4.514596 2.591490 2.244463 3.772797 42 H 8.869626 4.505946 2.593898 5.987968 6.142128 43 H 7.358560 2.554592 4.508891 5.765124 5.469811 44 H 4.161946 2.314432 6.137409 3.360147 2.074142 45 H 3.484478 3.837612 6.773777 2.732960 2.039983 46 H 4.214184 4.653053 5.476693 2.616753 5.173928 47 H 3.468728 4.393656 6.576745 3.938783 5.960585 48 H 4.611242 3.474210 4.883682 3.353695 5.265763 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414122 0.000000 9 N 9.165446 11.236676 7.634363 0.000000 10 C 1.321554 1.358126 5.708941 9.921058 0.000000 11 C 2.204492 1.320416 5.658966 11.327874 2.085245 12 C 2.429163 3.602034 3.377887 10.060019 3.468597 13 C 3.304732 4.413362 2.976944 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173100 10.363784 6.782665 16 C 4.688473 6.419885 1.304078 8.895241 5.961909 17 C 5.991100 8.019423 2.306489 7.761470 7.307829 18 C 5.207069 7.343676 1.378452 6.864030 6.510025 19 C 8.227784 10.359713 6.488553 1.162767 9.069233 20 C 5.596130 7.837613 2.462670 5.394484 6.811134 21 C 6.499757 8.758616 3.732142 4.832547 7.669980 22 C 7.229029 9.479576 4.877441 3.510004 8.287608 23 C 7.167872 9.369236 5.090806 2.592462 8.130394 24 C 6.354233 8.509239 4.251786 3.512689 7.318675 25 C 5.518053 7.705784 2.870712 4.835513 6.619365 26 C 4.054991 4.392938 4.434673 11.366152 4.686276 27 C 4.436889 4.494139 5.194003 11.538952 4.815111 28 C 5.530653 5.086089 6.543593 12.854688 5.677285 29 C 6.223369 5.561156 7.216236 13.942408 6.358507 30 C 5.958097 5.475231 6.695391 13.809965 6.260975 31 C 4.942636 4.912756 5.369342 12.587755 5.475566 32 H 2.100226 2.150186 6.322109 9.609702 1.081661 33 H 3.233277 2.147509 6.161332 12.277495 3.145338 34 H 3.209969 4.980000 1.939925 8.177891 4.338832 35 H 5.084199 6.145843 3.322881 10.951375 6.147522 36 H 6.857940 8.908121 3.349940 7.715724 8.158521 37 H 6.858432 9.077637 4.072215 5.636127 8.055291 38 H 8.055195 10.287841 5.836286 3.489895 9.081674 39 H 6.624987 8.659572 4.892238 3.495315 7.467092 40 H 5.117309 7.194088 2.523077 5.650477 6.195218 41 H 4.219182 4.538849 4.937980 10.732929 4.603427 42 H 7.173551 6.291089 8.289605 14.944957 7.188439 43 H 6.753648 6.154190 7.454869 14.720713 7.032662 44 H 3.256411 3.964569 4.097186 10.995529 4.117109 45 H 2.506688 4.183899 2.765154 9.239668 3.738894 46 H 5.634498 6.952880 2.992055 9.638430 6.658670 47 H 6.632910 7.925447 3.468262 10.536383 7.740583 48 H 6.093636 6.953549 4.180966 11.328253 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799861 2.546127 1.566520 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788189 4.820246 3.915466 4.674637 18 C 6.664430 4.388021 4.275554 3.671817 4.348053 19 C 10.364837 8.981354 8.941569 8.924032 9.262675 20 C 7.375864 5.370805 5.290337 4.935095 5.478711 21 C 8.362464 6.411689 6.534262 6.147633 6.770245 22 C 9.241430 7.494048 7.602559 7.346153 7.885111 23 C 9.245736 7.690043 7.640430 7.546369 7.933469 24 C 8.361117 6.846785 6.609623 6.600960 6.870148 25 C 7.384977 5.646643 5.353182 5.238646 5.560283 26 C 3.315804 2.517401 1.524938 2.537701 2.999464 27 C 3.722368 3.583840 2.533580 3.623593 3.667085 28 C 4.395230 4.725833 3.809248 4.771639 4.660694 29 C 4.718092 5.085876 4.353233 5.125937 5.099411 30 C 4.397967 4.398236 3.851348 4.424174 4.640329 31 C 3.703093 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626672 7.632716 33 H 1.081136 2.864009 3.581321 4.878677 5.915730 34 H 4.348753 2.649792 1.923948 2.490864 3.089814 35 H 4.926148 2.741777 2.169480 1.093748 2.155305 36 H 8.127584 5.746483 5.879530 4.951717 5.673785 37 H 8.603165 6.560210 6.823124 6.313144 7.049166 38 H 10.077573 8.354356 8.563927 8.277703 8.864932 39 H 8.611819 7.306300 6.952695 7.077457 7.211571 40 H 6.836942 5.159957 4.636928 4.613520 4.786611 41 H 3.993238 3.821021 2.723372 3.863664 3.820092 42 H 5.551344 6.133884 5.437069 6.177025 6.063772 43 H 5.053280 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727096 4.173354 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880300 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579097 8.991441 8.559317 12.931484 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741468 7.896098 7.011001 8.851130 7.099579 33 H 5.736692 7.635854 7.223043 11.285535 8.081086 34 H 2.449661 4.201275 3.186522 7.115452 3.795531 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392251 5.150908 5.019931 9.901027 6.141745 45 H 2.548461 3.918952 3.537078 8.146969 4.487903 46 H 2.767502 4.802512 4.192123 8.574532 5.087121 47 H 2.691465 4.483706 4.393810 9.427066 5.577743 48 H 3.436175 5.707917 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939984 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095535 11.006748 10.743110 9.501251 8.437989 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334805 11.445418 11.470922 10.378062 9.144921 31 C 8.979955 10.114076 10.200401 9.159573 7.895179 32 H 7.863268 8.312561 8.054121 7.301040 6.793778 33 H 9.097813 10.059919 10.117557 9.212703 8.157609 34 H 5.122242 6.015262 5.862927 4.746634 3.557309 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419058 6.433209 42 H 11.932232 12.932257 12.766457 11.558661 10.435715 43 H 11.063362 12.226205 12.334884 11.287918 10.022106 44 H 7.104929 8.264802 8.581045 7.804140 6.566953 45 H 5.426158 6.531052 6.836351 6.118660 4.925816 46 H 6.444851 7.430750 7.308466 6.149041 4.919367 47 H 6.777239 7.931295 8.083851 7.115994 5.805098 48 H 7.833633 8.935940 8.936119 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661095 5.657097 6.495068 7.264937 7.268820 33 H 3.143999 3.636063 4.050602 4.069364 3.624414 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343107 9.152543 10.522689 11.167984 10.523674 38 H 10.065123 10.645787 12.031856 12.861334 12.395028 39 H 8.165857 8.204616 9.489122 10.621762 10.600060 40 H 5.909446 6.141767 7.481197 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980156 4.918408 4.974901 4.042819 45 H 3.462138 4.492181 5.717542 6.138476 5.431927 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930583 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517486 0.000000 33 H 3.127980 4.160726 0.000000 34 H 4.436905 4.969693 4.928081 0.000000 35 H 2.830113 7.123370 4.804321 3.491884 0.000000 36 H 7.853701 8.695359 8.562221 5.242911 5.204745 37 H 9.145809 8.313540 9.276313 5.649050 6.816202 38 H 11.047820 9.062165 10.901345 7.037911 8.943674 39 H 9.458319 7.363562 9.485123 5.033722 8.086498 40 H 7.138348 6.440895 7.567567 2.774446 5.629781 41 H 3.369232 5.303947 4.179164 3.168277 4.521699 42 H 3.390745 8.052905 4.836588 6.932971 6.062351 43 H 2.135914 8.060548 4.146378 6.558652 4.573267 44 H 2.800118 5.152983 2.699877 3.637907 2.572083 45 H 4.103605 4.586086 3.797629 2.551771 3.016614 46 H 4.248949 7.402225 6.237022 2.666756 3.062500 47 H 4.430937 8.585876 6.843248 3.901289 2.516597 48 H 3.068133 7.892717 5.739316 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358998 5.454651 42 H 11.094027 12.251230 13.933187 11.597895 9.507644 43 H 9.722776 11.168855 13.144514 11.562292 9.247843 44 H 6.042593 7.113408 9.072105 8.320250 6.123788 45 H 4.824916 5.522145 7.348649 6.693044 4.614307 46 H 5.813766 6.882157 8.457147 6.374395 4.037646 47 H 5.373990 6.966364 8.862337 7.533048 5.145565 48 H 6.703998 8.113987 9.926099 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974714 4.522592 0.000000 45 H 4.568105 7.197552 6.081195 1.773211 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402618 47 H 4.898590 6.877920 5.989141 4.920128 4.819580 48 H 3.556896 5.136201 4.548393 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717515949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2745 2598. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2814 2694. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000183 -0.000000772 -0.000000646 2 9 0.000000010 -0.000000014 -0.000000087 3 9 0.000000814 0.000001218 0.000000456 4 8 0.000000171 0.000000286 0.000000096 5 7 -0.000000569 0.000000928 0.000000815 6 7 -0.000000242 -0.000000370 0.000000530 7 7 -0.000001075 0.000001100 0.000001277 8 7 -0.000000029 -0.000000355 -0.000000331 9 7 -0.000000332 -0.000000412 -0.000000091 10 6 -0.000000792 0.000000310 0.000000906 11 6 -0.000000030 -0.000000271 0.000000188 12 6 -0.000000351 -0.000000042 0.000000384 13 6 0.000000148 0.000000356 0.000000023 14 6 0.000000213 -0.000000176 -0.000000292 15 6 0.000000633 0.000000015 -0.000000507 16 6 0.000000153 -0.000000344 -0.000000393 17 6 -0.000000192 -0.000000847 -0.000000644 18 6 -0.000000103 -0.000000552 -0.000000385 19 6 -0.000000261 -0.000000442 -0.000000115 20 6 -0.000000179 -0.000000545 -0.000000327 21 6 -0.000000401 -0.000000741 -0.000000514 22 6 -0.000000383 -0.000000790 -0.000000345 23 6 -0.000000314 -0.000000442 -0.000000210 24 6 -0.000000084 -0.000000183 -0.000000225 25 6 -0.000000010 -0.000000292 -0.000000209 26 6 0.000000351 0.000000352 0.000000147 27 6 0.000000459 0.000000682 0.000000253 28 6 0.000000525 0.000000933 0.000000403 29 6 0.000000571 0.000000837 0.000000295 30 6 0.000000390 0.000000507 0.000000169 31 6 0.000000248 0.000000363 0.000000064 32 1 -0.000000693 0.000000559 0.000001168 33 1 -0.000000333 0.000000363 0.000000765 34 1 0.000000124 0.000000093 0.000000025 35 1 0.000000129 -0.000000268 -0.000000364 36 1 -0.000000307 -0.000001120 -0.000000724 37 1 -0.000000551 -0.000000993 -0.000000498 38 1 -0.000000602 -0.000000952 -0.000000366 39 1 0.000000099 0.000000006 -0.000000053 40 1 0.000000153 -0.000000033 -0.000000200 41 1 0.000000495 0.000000772 0.000000298 42 1 0.000000681 0.000001013 0.000000387 43 1 0.000000336 0.000000442 0.000000140 44 1 -0.000000324 -0.000000143 0.000000187 45 1 -0.000000413 -0.000000176 0.000000206 46 1 0.000000664 0.000000147 -0.000000454 47 1 0.000000663 -0.000000174 -0.000000744 48 1 0.000000722 0.000000168 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000071 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= 2.09D-11 DEPred=-2.21D-11 R=-9.48D-01 Trust test=-9.48D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.24342815D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.410462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976570 6.690079 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371023 9.380284 -0.060153 4 8 0 1.086116 8.435273 4.457245 5 7 0 1.114032 11.201021 5.099608 6 7 0 2.097952 10.929555 5.983423 7 7 0 2.721405 12.601930 4.591099 8 7 0 -0.484286 7.381152 6.490649 9 7 0 3.759681 4.203428 11.983764 10 6 0 3.035313 11.794297 5.636900 11 6 0 1.504526 12.195405 4.278942 12 6 0 -0.112847 10.439031 5.104452 13 6 0 -0.055269 9.197290 4.171212 14 6 0 -1.348768 8.336827 4.372332 15 6 0 -1.355675 7.109366 3.451680 16 6 0 -1.468504 7.891450 5.803969 17 6 0 -2.181127 7.280782 8.049671 18 6 0 -0.860605 7.035205 7.770819 19 6 0 2.978823 4.687694 11.271180 20 6 0 0.126610 6.441834 8.683645 21 6 0 -0.106618 6.377065 10.065288 22 6 0 0.822427 5.801258 10.916239 23 6 0 2.016666 5.281560 10.396190 24 6 0 2.265148 5.349554 9.018675 25 6 0 1.326788 5.924730 8.175833 26 6 0 0.059179 9.650889 2.719803 27 6 0 1.176793 9.302225 1.959868 28 6 0 1.284519 9.731905 0.645658 29 6 0 0.311477 10.509842 0.036802 30 6 0 -0.808045 10.865455 0.782489 31 6 0 -0.913192 10.435049 2.095242 32 1 0 3.978293 11.847497 6.164110 33 1 0 0.877789 12.587141 3.489892 34 1 0 0.930484 8.013148 5.323460 35 1 0 -2.212014 8.965299 4.135446 36 1 0 -2.731217 7.072879 8.956084 37 1 0 -1.014772 6.796929 10.485666 38 1 0 0.635301 5.758300 11.983834 39 1 0 3.189815 4.949200 8.616823 40 1 0 1.514913 5.971667 7.109111 41 1 0 1.957089 8.698099 2.405431 42 1 0 0.430835 10.827309 -0.992941 43 1 0 -1.601440 11.471646 0.359180 44 1 0 -0.937909 11.093209 4.816808 45 1 0 -0.267776 10.114796 6.135106 46 1 0 -0.468124 6.498716 3.631737 47 1 0 -2.243969 6.499160 3.635057 48 1 0 -1.360423 7.415289 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245679 4.790711 0.000000 5 N 5.435512 3.911125 5.614111 2.839502 0.000000 6 N 5.901495 5.210504 6.244967 3.094265 1.350156 7 N 7.622758 5.378583 5.668855 4.478071 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368182 9 N 9.351331 12.707428 13.182721 9.039079 10.166483 10 C 7.187349 5.883304 6.222953 4.058818 2.081342 11 C 6.600491 4.068682 5.244374 3.787539 1.347137 12 C 4.086374 3.019579 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879845 2.438352 3.846807 15 C 3.717681 3.812075 5.601635 2.954917 5.055369 16 C 1.739097 4.227699 7.165648 2.938621 4.256627 17 C 1.715562 6.333315 9.534109 4.991318 5.910095 18 C 2.544037 6.352749 8.790161 4.090194 5.328094 19 C 8.191612 11.589320 12.279614 8.003525 9.164561 20 C 3.984007 7.639902 9.493464 4.770420 6.039054 21 C 4.701756 8.728511 10.848160 6.091714 7.029830 22 C 6.076025 9.956754 11.648552 6.980414 7.942020 23 C 6.766862 10.229112 11.236557 6.788439 7.994283 24 C 6.296973 9.321838 9.933937 5.631911 7.136093 25 C 4.981516 8.000391 8.992371 4.493178 6.111274 26 C 5.262792 2.376571 3.625742 2.356061 3.029702 27 C 6.423862 3.626120 2.347927 2.645131 3.669787 28 C 7.592983 4.080524 1.342497 4.030981 4.693084 29 C 7.835974 3.617952 2.350964 4.944109 5.172411 30 C 6.920040 2.344263 3.608636 4.795567 4.737562 31 C 5.599670 1.355821 4.067471 3.684480 3.704398 32 H 7.964629 6.958410 6.885630 4.787624 3.123314 33 H 6.800469 3.471047 5.011637 4.268159 2.137364 34 H 4.126051 4.785562 5.738249 0.976084 3.200989 35 H 2.840240 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242853 10.613647 6.055387 6.833733 37 H 4.426248 8.734590 11.373285 6.590885 7.275813 38 H 6.774122 10.818132 12.696027 8.001185 8.788911 39 H 7.122378 9.764990 9.777260 5.820682 7.467593 40 H 4.923661 7.381817 7.984356 3.644944 5.616489 41 H 6.563624 4.514596 2.591490 2.244462 3.772791 42 H 8.869624 4.505945 2.593898 5.987967 6.142114 43 H 7.358554 2.554592 4.508891 5.765123 5.469797 44 H 4.161917 2.314439 6.137417 3.360147 2.074141 45 H 3.484471 3.837623 6.773773 2.732955 2.039984 46 H 4.214193 4.653057 5.476700 2.616749 5.173929 47 H 3.468744 4.393658 6.576747 3.938780 5.960585 48 H 4.611251 3.474216 4.883682 3.353689 5.265758 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417736 6.414146 0.000000 9 N 9.165490 11.236741 7.634363 0.000000 10 C 1.321554 1.358127 5.708968 9.921123 0.000000 11 C 2.204493 1.320416 5.658980 11.327917 2.085245 12 C 2.429163 3.602033 3.377889 10.060027 3.468596 13 C 3.304725 4.413365 2.976946 10.026389 4.294693 14 C 4.604099 5.899599 2.479498 10.055601 5.724806 15 C 5.738562 6.934632 3.173093 10.363773 6.782665 16 C 4.688485 6.419892 1.304078 8.895240 5.961921 17 C 5.991113 8.019424 2.306489 7.761468 7.307841 18 C 5.207091 7.343694 1.378451 6.864030 6.510050 19 C 8.227827 10.359772 6.488553 1.162767 9.069295 20 C 5.596161 7.837644 2.462669 5.394483 6.811172 21 C 6.499762 8.758619 3.732139 4.832547 7.669991 22 C 7.229043 9.479591 4.877439 3.510004 8.287630 23 C 7.167912 9.369288 5.090805 2.592462 8.130451 24 C 6.354299 8.509322 4.251787 3.512689 7.318762 25 C 5.518117 7.705859 2.870714 4.835513 6.619445 26 C 4.054971 4.392930 4.434675 11.366156 4.686259 27 C 4.436861 4.494136 5.194005 11.538957 4.815090 28 C 5.530621 5.086078 6.543595 12.854693 5.677256 29 C 6.223340 5.561134 7.216238 13.942412 6.358475 30 C 5.958073 5.475205 6.695392 13.809970 6.260947 31 C 4.942618 4.912735 5.369343 12.587760 5.475544 32 H 2.100226 2.150186 6.322142 9.609784 1.081661 33 H 3.233278 2.147509 6.161340 12.277532 3.145338 34 H 3.209978 4.980027 1.939929 8.177895 4.338852 35 H 5.084203 6.145838 3.322882 10.951376 6.147523 36 H 6.857953 8.908119 3.349940 7.715721 8.158532 37 H 6.858413 9.077608 4.072209 5.636128 8.055272 38 H 8.055194 10.287839 5.836283 3.489896 9.081679 39 H 6.625073 8.659684 4.892241 3.495314 7.467206 40 H 5.117397 7.194192 2.523082 5.650477 6.195325 41 H 4.219154 4.538857 4.937982 10.732933 4.603412 42 H 7.173520 6.291065 8.289606 14.944961 7.188405 43 H 6.753627 6.154159 7.454870 14.720718 7.032632 44 H 3.256413 3.964564 4.097180 10.995530 4.117107 45 H 2.506693 4.183897 2.765158 9.239669 3.738895 46 H 5.634492 6.952891 2.992046 9.638414 6.658673 47 H 6.632910 7.925450 3.468256 10.536370 7.740586 48 H 6.093625 6.953547 4.180960 11.328240 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893463 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208049 4.788178 4.820242 3.915466 4.674642 18 C 6.664437 4.388017 4.275553 3.671816 4.348051 19 C 10.364877 8.981361 8.941573 8.924030 9.262664 20 C 7.375882 5.370805 5.290337 4.935094 5.478706 21 C 8.362456 6.411669 6.534251 6.147629 6.770244 22 C 9.241434 7.494034 7.602551 7.346150 7.885107 23 C 9.245771 7.690047 7.640433 7.546368 7.933459 24 C 8.361178 6.846808 6.609638 6.600961 6.870133 25 C 7.385033 5.646666 5.353197 5.238647 5.560269 26 C 3.315796 2.517401 1.524938 2.537702 2.999466 27 C 3.722366 3.583840 2.533580 3.623594 3.667087 28 C 4.395223 4.725833 3.809248 4.771639 4.660697 29 C 4.718076 5.085877 4.353233 5.125937 5.099414 30 C 4.397946 4.398238 3.851349 4.424174 4.640333 31 C 3.703074 3.113826 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626677 7.632717 33 H 1.081136 2.864008 3.581324 4.878671 5.915729 34 H 4.348772 2.649794 1.923948 2.490863 3.089806 35 H 4.926139 2.741780 2.169481 1.093748 2.155305 36 H 8.127574 5.746470 5.879526 4.951718 5.673791 37 H 8.603130 6.560171 6.823102 6.313136 7.049169 38 H 10.077561 8.354332 8.563913 8.277698 8.864931 39 H 8.611904 7.306337 6.952718 7.077460 7.211552 40 H 6.837023 5.160000 4.636957 4.613524 4.786589 41 H 3.993245 3.821019 2.723372 3.863665 3.820093 42 H 5.551328 6.133885 5.437070 6.177025 6.063776 43 H 5.053255 5.079351 4.700523 5.098659 5.352891 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727103 4.173357 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173011 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772739 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579098 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531326 6.856551 6.616183 11.505551 7.773931 32 H 6.741484 7.896119 7.011034 8.851208 7.099627 33 H 5.736685 7.635837 7.223043 11.285568 8.081097 34 H 2.449661 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780177 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392237 5.150883 5.019916 9.901027 6.141735 45 H 2.548464 3.918943 3.537073 8.146969 4.487899 46 H 2.767501 4.802515 4.192119 8.574517 5.087113 47 H 2.691467 4.483715 4.393809 9.427053 5.577738 48 H 3.436175 5.707922 5.404756 10.243020 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383105 8.163019 7.075888 28 C 10.095525 11.006741 10.743113 9.501265 8.438003 29 C 10.854731 11.865665 11.728578 10.541321 9.396698 30 C 10.334795 11.445411 11.470925 10.378075 9.144933 31 C 8.979945 10.114068 10.200405 9.159586 7.895193 32 H 7.863289 8.312594 8.054192 7.301142 6.793870 33 H 9.097798 10.059916 10.117584 9.212756 8.157656 34 H 5.122233 6.015257 5.862931 4.746649 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061622 8.690714 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435728 43 H 11.063352 12.226198 12.334886 11.287930 10.022118 44 H 7.104900 8.264780 8.581042 7.804155 6.566968 45 H 5.426134 6.531033 6.836351 6.118677 4.925836 46 H 6.444848 7.430743 7.308453 6.149020 4.919347 47 H 6.777244 7.931296 8.083840 7.115972 5.805077 48 H 7.833631 8.935935 8.936108 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661076 5.657072 6.495033 7.264899 7.268788 33 H 3.144000 3.636077 4.050613 4.069364 3.624400 34 H 3.196936 3.610560 4.996128 5.879235 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343086 9.152524 10.522670 11.167964 10.523654 38 H 10.065110 10.645774 12.031843 12.861321 12.395015 39 H 8.165880 8.204640 9.489145 10.621785 10.600082 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733478 3.980163 4.918417 4.974911 4.042829 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323533 3.655210 4.737292 5.442469 5.225148 47 H 4.009436 4.729169 5.642461 5.963499 5.409580 48 H 2.667163 3.192813 3.930583 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517462 0.000000 33 H 3.127965 4.160725 0.000000 34 H 4.436906 4.969714 4.928099 0.000000 35 H 2.830112 7.123372 4.804307 3.491884 0.000000 36 H 7.853697 8.695379 8.562200 5.242911 5.204746 37 H 9.145789 8.313530 9.276271 5.649033 6.816195 38 H 11.047808 9.062180 10.901326 7.037901 8.943670 39 H 9.458340 7.363694 9.485200 5.033745 8.086503 40 H 7.138372 6.441013 7.567640 2.774482 5.629786 41 H 3.369232 5.303926 4.179186 3.168276 4.521699 42 H 3.390745 8.052864 4.836587 6.932970 6.062349 43 H 2.135914 8.060514 4.146356 6.558652 4.573265 44 H 2.800126 5.152981 2.699870 3.637906 2.572080 45 H 4.103611 4.586088 3.797626 2.551768 3.016628 46 H 4.248955 7.402229 6.237029 2.666746 3.062500 47 H 4.430939 8.585881 6.843242 3.901283 2.516596 48 H 3.068138 7.892708 5.739313 3.759887 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359024 5.454682 42 H 11.094026 12.251210 13.933174 11.597917 9.507667 43 H 9.722772 11.168835 13.144501 11.562313 9.247864 44 H 6.042567 7.113359 9.072073 8.320280 6.123821 45 H 4.824906 5.522103 7.348620 6.693074 4.614346 46 H 5.813770 6.882158 8.457144 6.374370 4.037616 47 H 5.374001 6.966379 8.862344 7.533018 5.145531 48 H 6.704004 8.113988 9.926096 8.087154 5.701076 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464561 5.974725 4.522602 0.000000 45 H 4.568099 7.197554 6.081202 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768066 4.402617 47 H 4.898591 6.877922 5.989143 4.920123 4.819586 48 H 3.556893 5.136204 4.548399 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715931527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000009 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 499. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1108 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 499. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3589 1031. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000047 -0.000000783 -0.000000651 2 9 0.000000093 -0.000000001 0.000000006 3 9 0.000000755 0.000001224 0.000000498 4 8 0.000000211 0.000000280 0.000000139 5 7 -0.000000254 -0.000000645 0.000000189 6 7 -0.000000832 0.000000949 0.000000875 7 7 -0.000000031 -0.000000055 0.000000751 8 7 0.000000086 -0.000000250 -0.000000287 9 7 -0.000000326 -0.000000392 -0.000000083 10 6 -0.000000393 0.000000606 0.000001020 11 6 -0.000000948 0.000001167 0.000001473 12 6 -0.000000203 -0.000000045 0.000000020 13 6 0.000000030 -0.000000083 0.000000063 14 6 0.000000223 -0.000000078 -0.000000343 15 6 0.000000552 -0.000000003 -0.000000504 16 6 -0.000000048 -0.000000414 -0.000000428 17 6 -0.000000233 -0.000000853 -0.000000604 18 6 -0.000000141 -0.000000611 -0.000000475 19 6 -0.000000348 -0.000000421 -0.000000185 20 6 -0.000000166 -0.000000531 -0.000000384 21 6 -0.000000401 -0.000000843 -0.000000322 22 6 -0.000000490 -0.000000731 -0.000000332 23 6 -0.000000200 -0.000000487 -0.000000227 24 6 0.000000002 -0.000000226 -0.000000125 25 6 0.000000023 -0.000000202 -0.000000253 26 6 0.000000163 0.000000400 0.000000106 27 6 0.000000451 0.000000708 0.000000273 28 6 0.000000676 0.000000900 0.000000304 29 6 0.000000560 0.000000842 0.000000308 30 6 0.000000360 0.000000539 0.000000167 31 6 0.000000198 0.000000229 0.000000122 32 1 -0.000000733 0.000000524 0.000001096 33 1 -0.000000452 0.000000445 0.000000686 34 1 0.000000107 0.000000167 0.000000021 35 1 0.000000160 -0.000000230 -0.000000365 36 1 -0.000000353 -0.000001064 -0.000000763 37 1 -0.000000536 -0.000001049 -0.000000496 38 1 -0.000000623 -0.000000968 -0.000000386 39 1 0.000000108 0.000000034 -0.000000086 40 1 0.000000197 -0.000000057 -0.000000187 41 1 0.000000478 0.000000760 0.000000305 42 1 0.000000685 0.000001027 0.000000360 43 1 0.000000338 0.000000452 0.000000121 44 1 -0.000000379 -0.000000110 0.000000171 45 1 -0.000000388 -0.000000249 0.000000080 46 1 0.000000679 0.000000134 -0.000000449 47 1 0.000000679 -0.000000181 -0.000000759 48 1 0.000000712 0.000000177 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001473 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000082 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 3.14D-11 DEPred=-2.41D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.66427378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332933D-03 Quartic linear search produced a step of -0.79994. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 -0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 -0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 -0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 0.00000 -0.00000 1.91341 A4 2.10689 0.00000 -0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 0.00000 1.90184 A17 1.85508 -0.00000 -0.00000 0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 -0.00000 0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 0.00000 1.87002 A24 1.90830 0.00000 -0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 -0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 0.00000 -0.00000 1.91121 A31 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A32 1.88964 0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 -0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 -0.00000 0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 -0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 -0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 -0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 -0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 -0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 -0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 -0.00000 0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 -0.00000 0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 -0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A74 2.13579 -0.00000 -0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 -0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 -0.00000 0.00000 -0.00000 2.08228 A79 2.12037 0.00000 -0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 -0.00000 0.00000 2.08054 A81 2.08400 -0.00000 -0.00000 0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 0.00000 2.05163 A83 2.14755 0.00000 -0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 -0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 -0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11014 0.00000 -0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 -0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 -0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 -0.00000 -0.00000 -0.00001 -2.96212 D8 0.00269 -0.00000 -0.00001 0.00000 -0.00000 0.00269 D9 3.11227 -0.00000 -0.00001 0.00000 -0.00000 3.11226 D10 -0.00411 0.00000 0.00001 -0.00001 0.00001 -0.00410 D11 -3.13706 0.00000 0.00000 -0.00000 0.00000 -3.13705 D12 -3.10996 0.00000 0.00001 -0.00000 0.00001 -3.10996 D13 0.04028 -0.00000 -0.00000 0.00000 0.00000 0.04028 D14 -1.57991 -0.00000 -0.00001 -0.00000 -0.00001 -1.57992 D15 2.55660 -0.00000 -0.00001 -0.00000 -0.00002 2.55658 D16 0.51626 -0.00000 -0.00001 -0.00000 -0.00002 0.51624 D17 1.52253 0.00000 -0.00000 -0.00001 -0.00001 1.52252 D18 -0.62415 0.00000 -0.00001 -0.00001 -0.00001 -0.62417 D19 -2.66449 0.00000 -0.00001 -0.00001 -0.00001 -2.66450 D20 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D21 3.13354 0.00000 0.00000 -0.00000 0.00000 3.13354 D22 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00184 D23 -3.13575 0.00000 0.00000 -0.00000 0.00000 -3.13575 D24 0.00349 -0.00000 -0.00001 0.00000 -0.00001 0.00348 D25 3.13605 0.00000 0.00000 -0.00000 0.00000 3.13605 D26 -0.00753 0.00000 0.00000 -0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00000 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D82 0.00315 -0.00000 -0.00000 -0.00000 -0.00000 0.00315 D83 0.00839 -0.00000 -0.00000 -0.00000 -0.00000 0.00838 D84 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 -0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 -0.00000 0.00000 3.13814 D87 -3.11530 -0.00000 -0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 -0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 -0.00000 -0.00000 0.00000 0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13957 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 -0.00000 0.00000 3.13834 D100 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 -0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01268 D106 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 -0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.952653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976553 6.690074 2 9 0 -2.017281 10.804806 2.789885 3 9 0 2.371008 9.380271 -0.060163 4 8 0 1.086107 8.435271 4.457239 5 7 0 1.114044 11.201005 5.099618 6 7 0 2.097939 10.929533 5.983458 7 7 0 2.721454 12.601876 4.591123 8 7 0 -0.484289 7.381163 6.490649 9 7 0 3.759702 4.203470 11.983764 10 6 0 3.035325 11.794253 5.636942 11 6 0 1.504573 12.195372 4.278948 12 6 0 -0.112847 10.439035 5.104445 13 6 0 -0.055275 9.197291 4.171207 14 6 0 -1.348778 8.336834 4.372332 15 6 0 -1.355697 7.109376 3.451676 16 6 0 -1.468511 7.891453 5.803968 17 6 0 -2.181133 7.280768 8.049666 18 6 0 -0.860607 7.035205 7.770816 19 6 0 2.978841 4.687728 11.271179 20 6 0 0.126612 6.441842 8.683642 21 6 0 -0.106636 6.377030 10.065280 22 6 0 0.822414 5.801232 10.916232 23 6 0 2.016678 5.281585 10.396189 24 6 0 2.265179 5.349621 9.018679 25 6 0 1.326815 5.924789 8.175837 26 6 0 0.059171 9.650888 2.719797 27 6 0 1.176781 9.302218 1.959860 28 6 0 1.284506 9.731897 0.645650 29 6 0 0.311467 10.509838 0.036795 30 6 0 -0.808052 10.865457 0.782485 31 6 0 -0.913198 10.435051 2.095238 32 1 0 3.978295 11.847442 6.164171 33 1 0 0.877859 12.587109 3.489881 34 1 0 0.930476 8.013152 5.323458 35 1 0 -2.212021 8.965312 4.135453 36 1 0 -2.731224 7.072859 8.956076 37 1 0 -1.014810 6.796852 10.485655 38 1 0 0.635272 5.758240 11.983822 39 1 0 3.189865 4.949307 8.616831 40 1 0 1.514955 5.971757 7.109119 41 1 0 1.957075 8.698089 2.405422 42 1 0 0.430824 10.827305 -0.992947 43 1 0 -1.601446 11.471651 0.359177 44 1 0 -0.937896 11.093225 4.816789 45 1 0 -0.267796 10.114803 6.135098 46 1 0 -0.468146 6.498723 3.631722 47 1 0 -2.243991 6.499172 3.635059 48 1 0 -1.360454 7.415303 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911142 5.614122 2.839492 0.000000 6 N 5.901486 5.210518 6.245009 3.094268 1.350156 7 N 7.622771 5.378617 5.668864 4.478045 2.191980 8 N 2.556527 5.269445 7.420397 2.777057 4.368161 9 N 9.351332 12.707422 13.182713 9.039072 10.166438 10 C 7.187345 5.883329 6.222992 4.058807 2.081342 11 C 6.600514 4.068714 5.244367 3.787514 1.347137 12 C 4.086393 3.019577 5.827838 2.423105 1.444258 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879845 2.438353 3.846805 15 C 3.717669 3.812068 5.601634 2.954922 5.055369 16 C 1.739097 4.227703 7.165648 2.938620 4.256622 17 C 1.715562 6.333324 9.534108 4.991319 5.910096 18 C 2.544038 6.352752 8.790159 4.090193 5.328080 19 C 8.191613 11.589315 12.279607 8.003518 9.164519 20 C 3.984007 7.639902 9.493461 4.770417 6.039029 21 C 4.701755 8.728524 10.848169 6.091726 7.029836 22 C 6.076024 9.956763 11.648558 6.980422 7.942014 23 C 6.766863 10.229108 11.236551 6.788433 7.994244 24 C 6.296975 9.321823 9.933917 5.631890 7.136024 25 C 4.981518 8.000376 8.992352 4.493154 6.111207 26 C 5.262798 2.376571 3.625742 2.356062 3.029713 27 C 6.423864 3.626120 2.347927 2.645131 3.669797 28 C 7.592986 4.080524 1.342497 4.030982 4.693097 29 C 7.835979 3.617952 2.350964 4.944109 5.172428 30 C 6.920048 2.344263 3.608636 4.795567 4.737582 31 C 5.599679 1.355821 4.067471 3.684480 3.704415 32 H 7.964616 6.958435 6.885683 4.787617 3.123314 33 H 6.800507 3.471085 5.011598 4.268128 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200969 35 H 2.840241 2.287403 6.227321 3.355911 4.121970 36 H 2.450494 7.242863 10.613646 6.055388 6.833735 37 H 4.426247 8.734617 11.373307 6.590909 7.275849 38 H 6.774120 10.818149 12.696041 8.001200 8.788923 39 H 7.122381 9.764964 9.777228 5.820648 7.467499 40 H 4.923666 7.381791 7.984322 3.644898 5.616392 41 H 6.563625 4.514596 2.591490 2.244462 3.772795 42 H 8.869629 4.505945 2.593898 5.987967 6.142133 43 H 7.358563 2.554592 4.508891 5.765124 5.469818 44 H 4.161958 2.314432 6.137403 3.360146 2.074141 45 H 3.484478 3.837609 6.773779 2.732964 2.039983 46 H 4.214183 4.653049 5.476690 2.616754 5.173925 47 H 3.468723 4.393655 6.576748 3.938783 5.960584 48 H 4.611238 3.474205 4.883686 3.353699 5.265764 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417701 6.414112 0.000000 9 N 9.165427 11.236651 7.634363 0.000000 10 C 1.321554 1.358127 5.708929 9.921031 0.000000 11 C 2.204493 1.320416 5.658958 11.327855 2.085245 12 C 2.429163 3.602033 3.377886 10.060016 3.468596 13 C 3.304732 4.413361 2.976943 10.026383 4.294695 14 C 4.604093 5.899596 2.479499 10.055603 5.724801 15 C 5.738565 6.934628 3.173102 10.363789 6.782665 16 C 4.688466 6.419882 1.304078 8.895241 5.961903 17 C 5.991090 8.019418 2.306489 7.761469 7.307819 18 C 5.207057 7.343666 1.378452 6.864030 6.510011 19 C 8.227765 10.359688 6.488553 1.162767 9.069207 20 C 5.596114 7.837597 2.462669 5.394484 6.811115 21 C 6.499747 8.758607 3.732143 4.832547 7.669968 22 C 7.229017 9.479563 4.877442 3.510004 8.287592 23 C 7.167853 9.369213 5.090806 2.592462 8.130370 24 C 6.354207 8.509209 4.251785 3.512689 7.318644 25 C 5.518027 7.705757 2.870710 4.835513 6.619336 26 C 4.054996 4.392942 4.434673 11.366150 4.686282 27 C 4.436895 4.494141 5.194002 11.538950 4.815118 28 C 5.530660 5.086094 6.543593 12.854685 5.677295 29 C 6.223378 5.561166 7.216236 13.942405 6.358520 30 C 5.958105 5.475243 6.695392 13.809964 6.260988 31 C 4.942643 4.912765 5.369342 12.587753 5.475576 32 H 2.100226 2.150186 6.322096 9.609670 1.081661 33 H 3.233278 2.147509 6.161326 12.277478 3.145338 34 H 3.209961 4.979990 1.939924 8.177889 4.338823 35 H 5.084196 6.145844 3.322881 10.951374 6.147521 36 H 6.857930 8.908117 3.349940 7.715724 8.158511 37 H 6.858429 9.077637 4.072216 5.636127 8.055286 38 H 8.055187 10.287833 5.836287 3.489895 9.081662 39 H 6.624957 8.659535 4.892236 3.495315 7.467054 40 H 5.117277 7.194055 2.523075 5.650477 6.195183 41 H 4.219186 4.538845 4.937979 10.732926 4.603431 42 H 7.173560 6.291100 8.289605 14.944954 7.188453 43 H 6.753657 6.154205 7.454869 14.720712 7.032675 44 H 3.256410 3.964567 4.097191 10.995529 4.117108 45 H 2.506688 4.183898 2.765154 9.239670 3.738893 46 H 5.634496 6.952876 2.992060 9.638438 6.658668 47 H 6.632906 7.925446 3.468264 10.536387 7.740581 48 H 6.093639 6.953553 4.180969 11.328259 6.997047 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381305 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448728 2.969399 2.523560 1.504088 2.481461 17 C 7.208057 4.788192 4.820247 3.915466 4.674637 18 C 6.664424 4.388022 4.275554 3.671817 4.348055 19 C 10.364820 8.981351 8.941567 8.924032 9.262680 20 C 7.375853 5.370804 5.290336 4.935095 5.478715 21 C 8.362460 6.411693 6.534265 6.147634 6.770247 22 C 9.241424 7.494051 7.602560 7.346154 7.885113 23 C 9.245720 7.690040 7.640429 7.546369 7.933473 24 C 8.361093 6.846778 6.609619 6.600960 6.870154 25 C 7.384955 5.646635 5.353177 5.238645 5.560289 26 C 3.315801 2.517401 1.524938 2.537701 2.999464 27 C 3.722359 3.583840 2.533580 3.623594 3.667086 28 C 4.395224 4.725832 3.809248 4.771640 4.660695 29 C 4.718092 5.085876 4.353233 5.125938 5.099410 30 C 4.397972 4.398236 3.851348 4.424175 4.640327 31 C 3.703098 3.113824 2.564708 3.126884 3.618818 32 H 3.129604 4.454669 5.221579 6.626670 7.632717 33 H 1.081136 2.864008 3.581314 4.878675 5.915725 34 H 4.348742 2.649792 1.923948 2.490865 3.089817 35 H 4.926149 2.741775 2.169480 1.093748 2.155305 36 H 8.127585 5.746486 5.879531 4.951717 5.673785 37 H 8.603170 6.560218 6.823128 6.313145 7.049166 38 H 10.077571 8.354361 8.563929 8.277704 8.864934 39 H 8.611788 7.306290 6.952688 7.077456 7.211578 40 H 6.836912 5.159944 4.636920 4.613519 4.786618 41 H 3.993225 3.821020 2.723372 3.863665 3.820094 42 H 5.551345 6.133883 5.437069 6.177026 6.063772 43 H 5.053288 5.079349 4.700523 5.098659 5.352885 44 H 2.733067 1.091520 2.188689 2.822066 4.231919 45 H 3.303839 1.091503 2.178040 2.727093 4.173353 46 H 6.063195 4.221517 2.782764 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829618 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030343 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453808 2.424596 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309392 6.772737 27 C 4.874935 7.242070 6.561822 10.547113 7.381995 28 C 6.129811 8.534527 7.914648 11.883446 8.762106 29 C 6.579098 8.991443 8.559317 12.931482 9.557757 30 C 5.873346 8.218714 7.969339 12.748239 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773930 32 H 6.741460 7.896085 7.010985 8.851098 7.099557 33 H 5.736692 7.635859 7.223040 11.285520 8.081079 34 H 2.449661 4.201275 3.186522 7.115450 3.795530 35 H 2.118944 4.261421 4.332147 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829306 2.743816 2.729642 4.584179 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032270 2.685528 4.595045 2.151185 41 H 4.892383 7.140802 6.284264 9.784102 6.917897 42 H 7.643608 10.058285 9.635941 13.949753 10.628321 43 H 6.517762 8.777423 8.669676 13.640836 9.878353 44 H 3.392258 5.150918 5.019937 9.901028 6.141749 45 H 2.548460 3.918952 3.537078 8.146970 4.487903 46 H 2.767503 4.802514 4.192128 8.574539 5.087128 47 H 2.691464 4.483703 4.393810 9.427069 5.577745 48 H 3.436175 5.707916 5.404761 10.243037 6.527615 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087570 9.047078 7.939980 6.727488 27 C 8.712159 9.622842 9.383100 8.162999 7.075868 28 C 10.095536 11.006749 10.743108 9.501246 8.437984 29 C 10.854742 11.865673 11.728572 10.541303 9.396681 30 C 10.334808 11.445419 11.470921 10.378058 9.144917 31 C 8.979958 10.114077 10.200400 9.159570 7.895176 32 H 7.863252 8.312540 8.054091 7.301004 6.793745 33 H 9.097813 10.059915 10.117543 9.212682 8.157589 34 H 5.122243 6.015263 5.862925 4.746629 3.557304 35 H 6.804021 8.074538 8.405270 7.547479 6.171940 36 H 2.933083 4.252951 5.274956 5.285595 4.288883 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061629 8.690708 7.419052 6.433204 42 H 11.932234 12.932258 12.766455 11.558657 10.435711 43 H 11.063365 12.226207 12.334883 11.287914 10.022103 44 H 7.104938 8.264810 8.581047 7.804137 6.566951 45 H 5.426164 6.531057 6.836353 6.118657 4.925811 46 H 6.444856 7.430755 7.308474 6.149049 4.919376 47 H 6.777237 7.931295 8.083854 7.116000 5.805104 48 H 7.833636 8.935943 8.936124 7.822020 6.540079 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661103 5.657108 6.495082 7.264953 7.268834 33 H 3.143990 3.636046 4.050586 4.069356 3.624414 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762681 4.041124 4.999207 5.054952 4.101715 36 H 7.302309 8.318028 9.605194 10.031170 9.213576 37 H 8.343112 9.152547 10.522693 11.167988 10.523679 38 H 10.065126 10.645789 12.031858 12.861337 12.395031 39 H 8.165850 8.204608 9.489114 10.621756 10.600054 40 H 5.909438 6.141759 7.481189 8.488836 8.328923 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733469 3.980152 4.918403 4.974896 4.042814 45 H 3.462138 4.492183 5.717543 6.138476 5.431926 46 H 3.323525 3.655201 4.737282 5.442457 5.225137 47 H 4.009435 4.729169 5.642462 5.963498 5.409579 48 H 2.667162 3.192817 3.930585 4.238959 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517497 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436906 4.969685 4.928068 0.000000 35 H 2.830114 7.123368 4.804324 3.491884 0.000000 36 H 7.853703 8.695345 8.562227 5.242911 5.204744 37 H 9.145814 8.313531 9.276322 5.649054 6.816202 38 H 11.047824 9.062148 10.901346 7.037913 8.943673 39 H 9.458313 7.363520 9.485094 5.033715 8.086496 40 H 7.138342 6.440857 7.567540 2.774436 5.629779 41 H 3.369232 5.303955 4.179143 3.168277 4.521701 42 H 3.390745 8.052923 4.836580 6.932971 6.062353 43 H 2.135914 8.060563 4.146384 6.558652 4.573269 44 H 2.800114 5.152981 2.699878 3.637908 2.572086 45 H 4.103604 4.586085 3.797630 2.551774 3.016607 46 H 4.248945 7.402225 6.237011 2.666760 3.062500 47 H 4.430937 8.585874 6.843245 3.901291 2.516598 48 H 3.068131 7.892723 5.739310 3.759901 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315571 0.000000 38 H 4.714739 2.458860 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759592 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816858 10.106217 7.358990 5.454642 42 H 11.094029 12.251234 13.933189 11.597888 9.507637 43 H 9.722779 11.168860 13.144517 11.562286 9.247837 44 H 6.042604 7.113423 9.072115 8.320243 6.123780 45 H 4.824917 5.522154 7.348656 6.693039 4.614298 46 H 5.813768 6.882160 8.457152 6.374405 4.037657 47 H 5.373987 6.966360 8.862335 7.533055 5.145574 48 H 6.703997 8.113988 9.926101 8.087180 5.701103 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464552 5.974709 4.522589 0.000000 45 H 4.568108 7.197552 6.081193 1.773212 0.000000 46 H 3.496101 6.397839 6.060027 4.768070 4.402620 47 H 4.898592 6.877922 5.989141 4.920131 4.819577 48 H 3.556902 5.136202 4.548390 4.419694 4.734164 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722047 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2720535620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000008 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3139 1656. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000000711 -0.000000597 2 9 0.000000051 -0.000000014 -0.000000049 3 9 0.000000821 0.000001205 0.000000460 4 8 0.000000212 0.000000251 0.000000140 5 7 -0.000000429 0.000000057 0.000000415 6 7 -0.000000529 0.000000342 0.000000766 7 7 -0.000000382 0.000000469 0.000001018 8 7 -0.000000022 -0.000000268 -0.000000372 9 7 -0.000000357 -0.000000375 -0.000000114 10 6 -0.000000603 0.000000505 0.000000860 11 6 -0.000000572 0.000000559 0.000001000 12 6 -0.000000267 -0.000000124 0.000000144 13 6 0.000000011 0.000000165 0.000000087 14 6 0.000000150 -0.000000155 -0.000000352 15 6 0.000000628 0.000000024 -0.000000476 16 6 0.000000230 -0.000000382 -0.000000398 17 6 -0.000000304 -0.000000874 -0.000000678 18 6 -0.000000121 -0.000000544 -0.000000456 19 6 -0.000000255 -0.000000481 -0.000000115 20 6 -0.000000207 -0.000000553 -0.000000300 21 6 -0.000000381 -0.000000722 -0.000000370 22 6 -0.000000400 -0.000000790 -0.000000332 23 6 -0.000000319 -0.000000430 -0.000000185 24 6 -0.000000014 -0.000000208 -0.000000182 25 6 0.000000041 -0.000000354 -0.000000291 26 6 0.000000295 0.000000388 0.000000172 27 6 0.000000487 0.000000692 0.000000246 28 6 0.000000538 0.000000951 0.000000369 29 6 0.000000572 0.000000829 0.000000303 30 6 0.000000395 0.000000517 0.000000165 31 6 0.000000201 0.000000325 0.000000067 32 1 -0.000000734 0.000000530 0.000001112 33 1 -0.000000425 0.000000424 0.000000706 34 1 0.000000101 0.000000106 -0.000000004 35 1 0.000000096 -0.000000279 -0.000000404 36 1 -0.000000316 -0.000001117 -0.000000745 37 1 -0.000000527 -0.000001009 -0.000000500 38 1 -0.000000609 -0.000000953 -0.000000384 39 1 0.000000111 0.000000010 -0.000000070 40 1 0.000000166 -0.000000029 -0.000000197 41 1 0.000000496 0.000000754 0.000000305 42 1 0.000000683 0.000001015 0.000000380 43 1 0.000000335 0.000000444 0.000000143 44 1 -0.000000403 -0.000000167 0.000000211 45 1 -0.000000349 -0.000000151 0.000000167 46 1 0.000000673 0.000000128 -0.000000441 47 1 0.000000672 -0.000000171 -0.000000763 48 1 0.000000724 0.000000172 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 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= -7.28D-12 DEPred=-1.95D-11 R= 3.73D-01 Trust test= 3.73D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.20276541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.716578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976571 6.690079 2 9 0 -2.017278 10.804799 2.789886 3 9 0 2.371022 9.380283 -0.060154 4 8 0 1.086115 8.435273 4.457244 5 7 0 1.114031 11.201020 5.099610 6 7 0 2.097948 10.929553 5.983429 7 7 0 2.721411 12.601922 4.591102 8 7 0 -0.484287 7.381153 6.490649 9 7 0 3.759683 4.203433 11.983764 10 6 0 3.035315 11.794290 5.636904 11 6 0 1.504529 12.195405 4.278947 12 6 0 -0.112848 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372332 15 6 0 -1.355677 7.109366 3.451680 16 6 0 -1.468505 7.891451 5.803968 17 6 0 -2.181127 7.280783 8.049671 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687697 11.271180 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106619 6.377062 10.065287 22 6 0 0.822426 5.801256 10.916239 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265151 5.349560 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176792 9.302224 1.959867 28 6 0 1.284518 9.731904 0.645657 29 6 0 0.311476 10.509841 0.036801 30 6 0 -0.808045 10.865455 0.782488 31 6 0 -0.913192 10.435049 2.095241 32 1 0 3.978295 11.847486 6.164114 33 1 0 0.877794 12.587144 3.489897 34 1 0 0.930483 8.013149 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072881 8.956084 37 1 0 -1.014775 6.796922 10.485665 38 1 0 0.635299 5.758294 11.983833 39 1 0 3.189820 4.949211 8.616823 40 1 0 1.514917 5.971676 7.109112 41 1 0 1.957087 8.698098 2.405430 42 1 0 0.430834 10.827309 -0.992942 43 1 0 -1.601441 11.471646 0.359180 44 1 0 -0.937909 11.093210 4.816805 45 1 0 -0.267781 10.114797 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635058 48 1 0 -1.360426 7.415290 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435510 3.911127 5.614114 2.839502 0.000000 6 N 5.901491 5.210506 6.244974 3.094266 1.350156 7 N 7.622757 5.378587 5.668855 4.478066 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368180 9 N 9.351332 12.707427 13.182720 9.039079 10.166478 10 C 7.187346 5.883307 6.222957 4.058815 2.081342 11 C 6.600490 4.068687 5.244380 3.787540 1.347137 12 C 4.086373 3.019578 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879845 2.438353 3.846807 15 C 3.717681 3.812074 5.601636 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910092 18 C 2.544038 6.352749 8.790160 4.090194 5.328091 19 C 8.191612 11.589320 12.279613 8.003524 9.164557 20 C 3.984008 7.639902 9.493464 4.770420 6.039051 21 C 4.701756 8.728513 10.848161 6.091716 7.029830 22 C 6.076025 9.956755 11.648552 6.980415 7.942018 23 C 6.766863 10.229111 11.236556 6.788439 7.994278 24 C 6.296974 9.321837 9.933935 5.631910 7.136086 25 C 4.981516 8.000390 8.992369 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356061 3.029704 27 C 6.423861 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030981 4.693087 29 C 7.835974 3.617952 2.350964 4.944109 5.172414 30 C 6.920040 2.344263 3.608636 4.795567 4.737565 31 C 5.599670 1.355821 4.067471 3.684480 3.704400 32 H 7.964625 6.958412 6.885632 4.787620 3.123314 33 H 6.800471 3.471053 5.011641 4.268160 2.137364 34 H 4.126051 4.785562 5.738249 0.976084 3.200988 35 H 2.840240 2.287403 6.227318 3.355912 4.121970 36 H 2.450495 7.242853 10.613646 6.055386 6.833729 37 H 4.426249 8.734593 11.373288 6.590888 7.275815 38 H 6.774122 10.818134 12.696029 8.001187 8.788911 39 H 7.122379 9.764987 9.777257 5.820679 7.467584 40 H 4.923662 7.381815 7.984352 3.644940 5.616480 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869624 4.505945 2.593898 5.987967 6.142118 43 H 7.358554 2.554592 4.508891 5.765123 5.469800 44 H 4.161918 2.314437 6.137415 3.360147 2.074141 45 H 3.484468 3.837620 6.773774 2.732957 2.039984 46 H 4.214193 4.653056 5.476698 2.616750 5.173929 47 H 3.468744 4.393658 6.576748 3.938781 5.960585 48 H 4.611250 3.474215 4.883683 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417732 6.414141 0.000000 9 N 9.165483 11.236730 7.634363 0.000000 10 C 1.321554 1.358127 5.708963 9.921112 0.000000 11 C 2.204493 1.320416 5.658979 11.327910 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294692 14 C 4.604099 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363774 6.782664 16 C 4.688482 6.419890 1.304078 8.895240 5.961917 17 C 5.991108 8.019421 2.306489 7.761469 7.307836 18 C 5.207086 7.343689 1.378452 6.864030 6.510044 19 C 8.227820 10.359762 6.488553 1.162767 9.069285 20 C 5.596155 7.837638 2.462670 5.394484 6.811164 21 C 6.499759 8.758616 3.732140 4.832547 7.669987 22 C 7.229039 9.479587 4.877440 3.510004 8.287624 23 C 7.167905 9.369279 5.090806 2.592462 8.130441 24 C 6.354290 8.509309 4.251787 3.512689 7.318748 25 C 5.518108 7.705847 2.870714 4.835513 6.619432 26 C 4.054976 4.392931 4.434675 11.366156 4.686261 27 C 4.436867 4.494136 5.194004 11.538956 4.815092 28 C 5.530628 5.086079 6.543594 12.854692 5.677259 29 C 6.223346 5.561137 7.216238 13.942412 6.358480 30 C 5.958078 5.475209 6.695392 13.809970 6.260951 31 C 4.942621 4.912739 5.369343 12.587759 5.475548 32 H 2.100226 2.150186 6.322135 9.609769 1.081661 33 H 3.233278 2.147509 6.161340 12.277527 3.145338 34 H 3.209977 4.980022 1.939928 8.177895 4.338847 35 H 5.084202 6.145839 3.322882 10.951376 6.147522 36 H 6.857947 8.908115 3.349940 7.715722 8.158526 37 H 6.858412 9.077610 4.072211 5.636128 8.055272 38 H 8.055191 10.287836 5.836284 3.489896 9.081675 39 H 6.625062 8.659667 4.892241 3.495314 7.467189 40 H 5.117386 7.194176 2.523081 5.650477 6.195308 41 H 4.219160 4.538854 4.937982 10.732933 4.603413 42 H 7.173526 6.291068 8.289606 14.944961 7.188409 43 H 6.753631 6.154164 7.454870 14.720718 7.032637 44 H 3.256413 3.964565 4.097181 10.995531 4.117109 45 H 2.506692 4.183898 2.765157 9.239670 3.738896 46 H 5.634493 6.952888 2.992047 9.638417 6.658671 47 H 6.632910 7.925449 3.468256 10.536371 7.740584 48 H 6.093628 6.953548 4.180961 11.328243 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788177 4.820242 3.915466 4.674642 18 C 6.664435 4.388017 4.275553 3.671816 4.348052 19 C 10.364871 8.981361 8.941573 8.924031 9.262666 20 C 7.375879 5.370805 5.290337 4.935094 5.478707 21 C 8.362455 6.411672 6.534253 6.147630 6.770245 22 C 9.241432 7.494036 7.602553 7.346151 7.885108 23 C 9.245765 7.690047 7.640433 7.546368 7.933461 24 C 8.361170 6.846806 6.609636 6.600961 6.870135 25 C 7.385026 5.646664 5.353196 5.238647 5.560271 26 C 3.315801 2.517401 1.524938 2.537702 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667087 28 C 4.395229 4.725833 3.809248 4.771639 4.660697 29 C 4.718083 5.085877 4.353233 5.125937 5.099415 30 C 4.397953 4.398238 3.851348 4.424174 4.640333 31 C 3.703080 3.113825 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581327 4.878675 5.915733 34 H 4.348771 2.649794 1.923948 2.490863 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746469 5.879526 4.951718 5.673791 37 H 8.603132 6.560176 6.823105 6.313138 7.049169 38 H 10.077560 8.354335 8.563915 8.277699 8.864932 39 H 8.611894 7.306333 6.952716 7.077460 7.211555 40 H 6.837013 5.159995 4.636953 4.613524 4.786592 41 H 3.993249 3.821020 2.723372 3.863665 3.820094 42 H 5.551335 6.133885 5.437070 6.177026 6.063776 43 H 5.053261 5.079350 4.700523 5.098659 5.352891 44 H 2.733062 1.091520 2.188688 2.822058 4.231915 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030347 2.503245 3.718615 1.402686 22 C 5.979347 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543982 4.943479 3.764160 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531326 6.856551 6.616183 11.505551 7.773931 32 H 6.741479 7.896112 7.011026 8.851194 7.099617 33 H 5.736687 7.635837 7.223042 11.285564 8.081095 34 H 2.449661 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140802 6.284265 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517760 8.777416 8.669673 13.640841 9.878354 44 H 3.392239 5.150885 5.019918 9.901028 6.141737 45 H 2.548462 3.918941 3.537073 8.146971 4.487900 46 H 2.767501 4.802516 4.192120 8.574519 5.087115 47 H 2.691467 4.483714 4.393809 9.427054 5.577738 48 H 3.436176 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087563 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095527 11.006742 10.743113 9.501264 8.438001 29 C 10.854732 11.865666 11.728577 10.541319 9.396696 30 C 10.334797 11.445412 11.470925 10.378074 9.144932 31 C 8.979947 10.114070 10.200404 9.159585 7.895191 32 H 7.863283 8.312586 8.054179 7.301124 6.793854 33 H 9.097799 10.059915 10.117580 9.212750 8.157651 34 H 5.122235 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285588 4.288876 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419071 6.433223 42 H 11.932224 12.932252 12.766460 11.558673 10.435727 43 H 11.063354 12.226199 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581044 7.804154 6.566967 45 H 5.426138 6.531036 6.836352 6.118677 4.925834 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777243 7.931296 8.083841 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661077 5.657073 6.495036 7.264904 7.268792 33 H 3.144005 3.636082 4.050619 4.069371 3.624407 34 H 3.196936 3.610560 4.996128 5.879235 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343089 9.152527 10.522672 11.167967 10.523657 38 H 10.065111 10.645776 12.031845 12.861323 12.395017 39 H 8.165877 8.204638 9.489143 10.621782 10.600079 40 H 5.909469 6.141791 7.481220 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918415 4.974909 4.042826 45 H 3.462139 4.492179 5.717540 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009437 4.729169 5.642462 5.963499 5.409581 48 H 2.667163 3.192814 3.930584 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517465 0.000000 33 H 3.127972 4.160725 0.000000 34 H 4.436906 4.969708 4.928099 0.000000 35 H 2.830112 7.123371 4.804311 3.491884 0.000000 36 H 7.853696 8.695372 8.562199 5.242910 5.204745 37 H 9.145791 8.313528 9.276274 5.649035 6.816196 38 H 11.047809 9.062174 10.901327 7.037902 8.943671 39 H 9.458338 7.363673 9.485191 5.033743 8.086503 40 H 7.138369 6.440993 7.567632 2.774478 5.629786 41 H 3.369232 5.303926 4.179189 3.168276 4.521699 42 H 3.390745 8.052868 4.836594 6.932970 6.062350 43 H 2.135914 8.060519 4.146364 6.558652 4.573266 44 H 2.800124 5.152983 2.699870 3.637906 2.572080 45 H 4.103610 4.586089 3.797626 2.551769 3.016624 46 H 4.248954 7.402225 6.237032 2.666748 3.062500 47 H 4.430940 8.585878 6.843247 3.901284 2.516596 48 H 3.068138 7.892708 5.739319 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299504 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359021 5.454678 42 H 11.094026 12.251213 13.933176 11.597915 9.507664 43 H 9.722772 11.168838 13.144503 11.562310 9.247861 44 H 6.042568 7.113366 9.072078 8.320277 6.123817 45 H 4.824904 5.522108 7.348625 6.693072 4.614342 46 H 5.813772 6.882159 8.457145 6.374373 4.037620 47 H 5.374001 6.966377 8.862342 7.533021 5.145534 48 H 6.704004 8.113989 9.926097 8.087156 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522600 0.000000 45 H 4.568101 7.197554 6.081200 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877923 5.989144 4.920124 4.819584 48 H 3.556895 5.136205 4.548399 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715710425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000007 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1396 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3435 2047. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000808 -0.000000679 2 9 0.000000054 0.000000005 -0.000000016 3 9 0.000000731 0.000001240 0.000000504 4 8 0.000000108 0.000000326 0.000000150 5 7 -0.000000449 0.000000188 0.000000747 6 7 -0.000000590 0.000000231 0.000000396 7 7 -0.000000571 0.000000543 0.000001160 8 7 0.000000105 -0.000000331 -0.000000241 9 7 -0.000000303 -0.000000431 -0.000000060 10 6 -0.000000527 0.000000517 0.000001085 11 6 -0.000000495 0.000000271 0.000000600 12 6 -0.000000240 0.000000150 0.000000298 13 6 0.000000178 0.000000039 -0.000000030 14 6 0.000000257 -0.000000021 -0.000000308 15 6 0.000000587 -0.000000001 -0.000000525 16 6 -0.000000161 -0.000000374 -0.000000418 17 6 -0.000000168 -0.000000904 -0.000000560 18 6 -0.000000125 -0.000000574 -0.000000421 19 6 -0.000000378 -0.000000355 -0.000000211 20 6 -0.000000137 -0.000000543 -0.000000410 21 6 -0.000000386 -0.000000815 -0.000000429 22 6 -0.000000505 -0.000000737 -0.000000357 23 6 -0.000000160 -0.000000520 -0.000000252 24 6 -0.000000039 -0.000000206 -0.000000124 25 6 -0.000000083 -0.000000184 -0.000000192 26 6 0.000000242 0.000000390 0.000000066 27 6 0.000000399 0.000000709 0.000000293 28 6 0.000000700 0.000000861 0.000000330 29 6 0.000000558 0.000000855 0.000000299 30 6 0.000000343 0.000000535 0.000000169 31 6 0.000000275 0.000000219 0.000000145 32 1 -0.000000706 0.000000548 0.000001148 33 1 -0.000000394 0.000000403 0.000000689 34 1 0.000000128 0.000000138 0.000000033 35 1 0.000000177 -0.000000270 -0.000000350 36 1 -0.000000353 -0.000001072 -0.000000763 37 1 -0.000000551 -0.000001038 -0.000000496 38 1 -0.000000619 -0.000000972 -0.000000373 39 1 0.000000099 0.000000039 -0.000000076 40 1 0.000000198 -0.000000050 -0.000000193 41 1 0.000000470 0.000000781 0.000000294 42 1 0.000000681 0.000001029 0.000000357 43 1 0.000000333 0.000000457 0.000000110 44 1 -0.000000342 -0.000000135 0.000000157 45 1 -0.000000395 -0.000000268 0.000000112 46 1 0.000000671 0.000000140 -0.000000449 47 1 0.000000668 -0.000000181 -0.000000751 48 1 0.000000720 0.000000175 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000039 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.82D-11 DEPred=-1.72D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.63522886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 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0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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=-9.358497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976556 6.690075 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371009 9.380271 -0.060162 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114042 11.201011 5.099613 6 7 0 2.097947 10.929542 5.983444 7 7 0 2.721441 12.601893 4.591110 8 7 0 -0.484289 7.381161 6.490650 9 7 0 3.759695 4.203460 11.983766 10 6 0 3.035325 11.794268 5.636924 11 6 0 1.504559 12.195384 4.278944 12 6 0 -0.112844 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109374 3.451678 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280768 8.049666 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978835 4.687720 11.271181 20 6 0 0.126610 6.441839 8.683643 21 6 0 -0.106635 6.377034 10.065282 22 6 0 0.822414 5.801234 10.916234 23 6 0 2.016674 5.281578 10.396190 24 6 0 2.265172 5.349607 9.018680 25 6 0 1.326808 5.924776 8.175837 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284508 9.731898 0.645652 29 6 0 0.311469 10.509839 0.036798 30 6 0 -0.808050 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978299 11.847459 6.164144 33 1 0 0.877837 12.587121 3.489884 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212018 8.965310 4.135451 36 1 0 -2.731225 7.072860 8.956077 37 1 0 -1.014805 6.796863 10.485658 38 1 0 0.635274 5.758248 11.983825 39 1 0 3.189855 4.949286 8.616831 40 1 0 1.514947 5.971739 7.109119 41 1 0 1.957078 8.698089 2.405424 42 1 0 0.430825 10.827305 -0.992945 43 1 0 -1.601444 11.471651 0.359181 44 1 0 -0.937899 11.093219 4.816798 45 1 0 -0.267784 10.114800 6.135101 46 1 0 -0.468141 6.498721 3.631729 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415300 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790712 0.000000 5 N 5.435524 3.911133 5.614119 2.839497 0.000000 6 N 5.901495 5.210511 6.244996 3.094269 1.350156 7 N 7.622772 5.378603 5.668860 4.478054 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368169 9 N 9.351332 12.707422 13.182716 9.039074 10.166452 10 C 7.187353 5.883318 6.222979 4.058812 2.081342 11 C 6.600510 4.068700 5.244371 3.787524 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444258 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812071 5.601633 2.954920 5.055369 16 C 1.739097 4.227701 7.165647 2.938621 4.256625 17 C 1.715562 6.333321 9.534109 4.991320 5.910101 18 C 2.544038 6.352750 8.790160 4.090194 5.328088 19 C 8.191613 11.589315 12.279610 8.003520 9.164533 20 C 3.984007 7.639901 9.493463 4.770418 6.039040 21 C 4.701755 8.728521 10.848169 6.091724 7.029842 22 C 6.076025 9.956760 11.648559 6.980421 7.942022 23 C 6.766863 10.229108 11.236554 6.788435 7.994258 24 C 6.296975 9.321825 9.933923 5.631894 7.136043 25 C 4.981517 8.000378 8.992357 4.493159 6.111225 26 C 5.262797 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645132 3.669794 28 C 7.592984 4.080524 1.342497 4.030982 4.693093 29 C 7.835977 3.617952 2.350964 4.944110 5.172422 30 C 6.920045 2.344263 3.608636 4.795567 4.737574 31 C 5.599676 1.355821 4.067471 3.684480 3.704407 32 H 7.964627 6.958424 6.885665 4.787620 3.123314 33 H 6.800498 3.471069 5.011613 4.268140 2.137364 34 H 4.126053 4.785560 5.738251 0.976084 3.200977 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055389 6.833741 37 H 4.426247 8.734610 11.373304 6.590905 7.275849 38 H 6.774121 10.818144 12.696041 8.001198 8.788928 39 H 7.122380 9.764968 9.777236 5.820654 7.467521 40 H 4.923665 7.381795 7.984330 3.644907 5.616415 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869626 4.505946 2.593898 5.987968 6.142126 43 H 7.358560 2.554592 4.508891 5.765124 5.469809 44 H 4.161946 2.314433 6.137410 3.360147 2.074142 45 H 3.484482 3.837614 6.773776 2.732959 2.039983 46 H 4.214183 4.653052 5.476693 2.616752 5.173927 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414125 0.000000 9 N 9.165448 11.236681 7.634363 0.000000 10 C 1.321554 1.358126 5.708944 9.921062 0.000000 11 C 2.204493 1.320416 5.658967 11.327875 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304730 4.413362 2.976944 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173100 10.363785 6.782665 16 C 4.688475 6.419887 1.304078 8.895240 5.961911 17 C 5.991106 8.019427 2.306489 7.761469 7.307834 18 C 5.207073 7.343680 1.378452 6.864030 6.510030 19 C 8.227786 10.359717 6.488553 1.162767 9.069238 20 C 5.596134 7.837617 2.462669 5.394484 6.811139 21 C 6.499762 8.758621 3.732142 4.832547 7.669987 22 C 7.229034 9.479581 4.877441 3.510004 8.287614 23 C 7.167874 9.369240 5.090806 2.592462 8.130399 24 C 6.354234 8.509242 4.251785 3.512689 7.318679 25 C 5.518054 7.705787 2.870711 4.835513 6.619369 26 C 4.054988 4.392937 4.434673 11.366151 4.686274 27 C 4.436884 4.494139 5.194003 11.538952 4.815108 28 C 5.530648 5.086088 6.543593 12.854688 5.677281 29 C 6.223364 5.561153 7.216237 13.942407 6.358503 30 C 5.958093 5.475227 6.695391 13.809965 6.260972 31 C 4.942633 4.912753 5.369342 12.587754 5.475563 32 H 2.100226 2.150186 6.322113 9.609709 1.081661 33 H 3.233278 2.147509 6.161331 12.277496 3.145338 34 H 3.209969 4.980004 1.939926 8.177890 4.338835 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857947 8.908125 3.349940 7.715724 8.158527 37 H 6.858439 9.077643 4.072215 5.636127 8.055298 38 H 8.055200 10.287847 5.836286 3.489896 9.081681 39 H 6.624986 8.659574 4.892237 3.495314 7.467094 40 H 5.117307 7.194090 2.523076 5.650477 6.195220 41 H 4.219177 4.538850 4.937980 10.732929 4.603426 42 H 7.173546 6.291085 8.289605 14.944957 7.188435 43 H 6.753645 6.154186 7.454869 14.720713 7.032658 44 H 3.256411 3.964568 4.097185 10.995526 4.117108 45 H 2.506688 4.183898 2.765154 9.239665 3.738893 46 H 5.634496 6.952881 2.992055 9.638430 6.658671 47 H 6.632909 7.925447 3.468263 10.536384 7.740584 48 H 6.093634 6.953549 4.180966 11.328253 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969398 2.523560 1.504088 2.481460 17 C 7.208059 4.788191 4.820247 3.915466 4.674636 18 C 6.664432 4.388022 4.275554 3.671817 4.348053 19 C 10.364839 8.981353 8.941568 8.924031 9.262675 20 C 7.375866 5.370805 5.290337 4.935095 5.478711 21 C 8.362467 6.411689 6.534263 6.147633 6.770245 22 C 9.241434 7.494048 7.602559 7.346153 7.885111 23 C 9.245738 7.690041 7.640430 7.546369 7.933469 24 C 8.361118 6.846783 6.609623 6.600960 6.870148 25 C 7.384977 5.646641 5.353181 5.238646 5.560284 26 C 3.315799 2.517401 1.524938 2.537701 2.999464 27 C 3.722363 3.583840 2.533580 3.623593 3.667085 28 C 4.395224 4.725833 3.809248 4.771639 4.660694 29 C 4.718086 5.085876 4.353233 5.125937 5.099411 30 C 4.397962 4.398237 3.851348 4.424174 4.640329 31 C 3.703088 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221579 6.626673 7.632717 33 H 1.081136 2.864008 3.581318 4.878674 5.915726 34 H 4.348754 2.649792 1.923948 2.490864 3.089813 35 H 4.926146 2.741778 2.169480 1.093748 2.155305 36 H 8.127588 5.746485 5.879531 4.951717 5.673784 37 H 8.603169 6.560210 6.823124 6.313144 7.049165 38 H 10.077577 8.354356 8.563927 8.277703 8.864932 39 H 8.611818 7.306297 6.952694 7.077457 7.211572 40 H 6.836940 5.159954 4.636927 4.613520 4.786611 41 H 3.993234 3.821021 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053275 5.079349 4.700523 5.098658 5.352887 44 H 2.733067 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727097 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505546 7.773930 32 H 6.741471 7.896105 7.011007 8.851137 7.099585 33 H 5.736691 7.635856 7.223044 11.285536 8.081087 34 H 2.449661 4.201275 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392250 5.150908 5.019929 9.901024 6.141743 45 H 2.548463 3.918954 3.537078 8.146966 4.487902 46 H 2.767501 4.802511 4.192123 8.574532 5.087121 47 H 2.691465 4.483705 4.393809 9.427066 5.577743 48 H 3.436175 5.707916 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939984 6.727492 27 C 8.712158 9.622841 9.383102 8.163004 7.075873 28 C 10.095535 11.006749 10.743110 9.501251 8.437989 29 C 10.854740 11.865672 11.728574 10.541307 9.396684 30 C 10.334805 11.445418 11.470922 10.378061 9.144920 31 C 8.979955 10.114076 10.200401 9.159573 7.895179 32 H 7.863276 8.312569 8.054128 7.301045 6.793783 33 H 9.097815 10.059921 10.117558 9.212703 8.157608 34 H 5.122242 6.015263 5.862927 4.746633 3.557309 35 H 6.804021 8.074539 8.405270 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419058 6.433209 42 H 11.932232 12.932258 12.766457 11.558661 10.435715 43 H 11.063362 12.226205 12.334883 11.287917 10.022106 44 H 7.104927 8.264801 8.581042 7.804137 6.566951 45 H 5.426158 6.531051 6.836349 6.118657 4.925813 46 H 6.444851 7.430749 7.308466 6.149041 4.919368 47 H 6.777238 7.931295 8.083852 7.115995 5.805099 48 H 7.833633 8.935940 8.936119 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657096 6.495065 7.264933 7.268816 33 H 3.143994 3.636058 4.050596 4.069358 3.624407 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343107 9.152544 10.522689 11.167984 10.523674 38 H 10.065123 10.645788 12.031856 12.861335 12.395028 39 H 8.165856 8.204615 9.489121 10.621762 10.600059 40 H 5.909445 6.141766 7.481197 8.488842 8.328929 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042820 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517483 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969697 4.928080 0.000000 35 H 2.830113 7.123370 4.804318 3.491884 0.000000 36 H 7.853701 8.695366 8.562223 5.242912 5.204745 37 H 9.145809 8.313549 9.276316 5.649051 6.816201 38 H 11.047821 9.062174 10.901348 7.037912 8.943673 39 H 9.458318 7.363566 9.485122 5.033721 8.086497 40 H 7.138347 6.440898 7.567565 2.774445 5.629781 41 H 3.369232 5.303946 4.179160 3.168277 4.521699 42 H 3.390745 8.052901 4.836582 6.932971 6.062351 43 H 2.135914 8.060544 4.146372 6.558652 4.573266 44 H 2.800119 5.152982 2.699877 3.637906 2.572083 45 H 4.103606 4.586085 3.797630 2.551770 3.016616 46 H 4.248949 7.402227 6.237018 2.666755 3.062500 47 H 4.430937 8.585878 6.843244 3.901289 2.516597 48 H 3.068133 7.892716 5.739310 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816855 10.106216 7.358998 5.454651 42 H 11.094028 12.251230 13.933187 11.597894 9.507644 43 H 9.722777 11.168855 13.144514 11.562291 9.247842 44 H 6.042593 7.113407 9.072104 8.320247 6.123785 45 H 4.824919 5.522145 7.348649 6.693040 4.614303 46 H 5.813765 6.882156 8.457147 6.374396 4.037646 47 H 5.373989 6.966363 8.862336 7.533049 5.145566 48 H 6.703997 8.113987 9.926099 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974716 4.522594 0.000000 45 H 4.568104 7.197553 6.081196 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402618 47 H 4.898590 6.877920 5.989140 4.920128 4.819581 48 H 3.556895 5.136201 4.548393 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718367604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000008 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2957 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2454 579. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000179 -0.000000761 -0.000000629 2 9 0.000000033 -0.000000011 -0.000000068 3 9 0.000000809 0.000001216 0.000000465 4 8 0.000000233 0.000000253 0.000000086 5 7 -0.000000322 0.000000275 0.000000316 6 7 -0.000000461 0.000000212 0.000000937 7 7 -0.000000726 0.000000584 0.000000847 8 7 -0.000000013 -0.000000296 -0.000000357 9 7 -0.000000346 -0.000000389 -0.000000103 10 6 -0.000000684 0.000000327 0.000000944 11 6 -0.000000445 0.000000538 0.000000880 12 6 -0.000000304 -0.000000190 0.000000194 13 6 0.000000046 0.000000238 0.000000094 14 6 0.000000209 -0.000000173 -0.000000311 15 6 0.000000615 -0.000000014 -0.000000497 16 6 0.000000154 -0.000000384 -0.000000393 17 6 -0.000000223 -0.000000821 -0.000000659 18 6 -0.000000129 -0.000000575 -0.000000431 19 6 -0.000000278 -0.000000463 -0.000000129 20 6 -0.000000197 -0.000000531 -0.000000342 21 6 -0.000000396 -0.000000776 -0.000000398 22 6 -0.000000378 -0.000000775 -0.000000336 23 6 -0.000000313 -0.000000434 -0.000000187 24 6 -0.000000056 -0.000000206 -0.000000196 25 6 0.000000065 -0.000000299 -0.000000250 26 6 0.000000291 0.000000360 0.000000165 27 6 0.000000487 0.000000682 0.000000252 28 6 0.000000549 0.000000948 0.000000350 29 6 0.000000561 0.000000832 0.000000309 30 6 0.000000388 0.000000513 0.000000174 31 6 0.000000203 0.000000364 0.000000039 32 1 -0.000000692 0.000000542 0.000001139 33 1 -0.000000349 0.000000386 0.000000789 34 1 0.000000106 0.000000130 0.000000019 35 1 0.000000125 -0.000000254 -0.000000366 36 1 -0.000000322 -0.000001109 -0.000000722 37 1 -0.000000544 -0.000001001 -0.000000497 38 1 -0.000000607 -0.000000951 -0.000000387 39 1 0.000000100 0.000000008 -0.000000065 40 1 0.000000160 -0.000000045 -0.000000199 41 1 0.000000500 0.000000757 0.000000310 42 1 0.000000685 0.000001011 0.000000389 43 1 0.000000345 0.000000436 0.000000144 44 1 -0.000000341 -0.000000118 0.000000185 45 1 -0.000000405 -0.000000180 0.000000170 46 1 0.000000661 0.000000149 -0.000000457 47 1 0.000000668 -0.000000172 -0.000000752 48 1 0.000000718 0.000000169 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000484 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 0.000000035 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= -2.64D-11 DEPred=-9.36D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.18883767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 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3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.825120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976570 6.690079 2 9 0 -2.017278 10.804799 2.789886 3 9 0 2.371021 9.380283 -0.060154 4 8 0 1.086115 8.435274 4.457244 5 7 0 1.114032 11.201020 5.099611 6 7 0 2.097947 10.929554 5.983432 7 7 0 2.721412 12.601921 4.591104 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203433 11.983763 10 6 0 3.035314 11.794290 5.636908 11 6 0 1.504531 12.195404 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372332 15 6 0 -1.355677 7.109366 3.451680 16 6 0 -1.468505 7.891451 5.803968 17 6 0 -2.181127 7.280782 8.049671 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687697 11.271179 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377063 10.065287 22 6 0 0.822427 5.801257 10.916238 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265151 5.349560 9.018675 25 6 0 1.326791 5.924735 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284517 9.731904 0.645657 29 6 0 0.311475 10.509840 0.036800 30 6 0 -0.808046 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978293 11.847486 6.164120 33 1 0 0.877798 12.587142 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072879 8.956084 37 1 0 -1.014774 6.796924 10.485665 38 1 0 0.635300 5.758296 11.983832 39 1 0 3.189819 4.949209 8.616823 40 1 0 1.514917 5.971674 7.109111 41 1 0 1.957087 8.698098 2.405430 42 1 0 0.430833 10.827308 -0.992942 43 1 0 -1.601442 11.471645 0.359179 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114798 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635057 48 1 0 -1.360425 7.415290 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435511 3.911128 5.614115 2.839501 0.000000 6 N 5.901490 5.210506 6.244978 3.094267 1.350156 7 N 7.622758 5.378589 5.668856 4.478065 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368179 9 N 9.351332 12.707427 13.182720 9.039078 10.166477 10 C 7.187345 5.883308 6.222960 4.058815 2.081342 11 C 6.600492 4.068689 5.244379 3.787538 1.347137 12 C 4.086374 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910093 18 C 2.544038 6.352749 8.790160 4.090194 5.328091 19 C 8.191612 11.589319 12.279614 8.003524 9.164556 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728512 10.848160 6.091715 7.029828 22 C 6.076025 9.956755 11.648552 6.980415 7.942017 23 C 6.766863 10.229111 11.236557 6.788439 7.994278 24 C 6.296973 9.321837 9.933935 5.631910 7.136086 25 C 4.981516 8.000390 8.992369 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356061 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030981 4.693088 29 C 7.835974 3.617952 2.350964 4.944109 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958414 6.885638 4.787621 3.123314 33 H 6.800473 3.471055 5.011638 4.268157 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287403 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734592 11.373287 6.590887 7.275813 38 H 6.774122 10.818134 12.696028 8.001186 8.788910 39 H 7.122379 9.764988 9.777258 5.820680 7.467584 40 H 4.923662 7.381815 7.984353 3.644941 5.616481 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161921 2.314436 6.137414 3.360147 2.074141 45 H 3.484468 3.837619 6.773774 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616751 5.173929 47 H 3.468743 4.393658 6.576747 3.938781 5.960585 48 H 4.611250 3.474215 4.883682 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165482 11.236727 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921109 0.000000 11 C 2.204493 1.320416 5.658978 11.327909 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304727 4.413364 2.976945 10.026389 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991106 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227818 10.359759 6.488553 1.162767 9.069282 20 C 5.596153 7.837636 2.462670 5.394483 6.811162 21 C 6.499756 8.758613 3.732140 4.832547 7.669983 22 C 7.229036 9.479584 4.877440 3.510004 8.287620 23 C 7.167904 9.369276 5.090806 2.592462 8.130438 24 C 6.354289 8.509307 4.251787 3.512689 7.318747 25 C 5.518107 7.705846 2.870714 4.835513 6.619431 26 C 4.054977 4.392932 4.434675 11.366156 4.686263 27 C 4.436869 4.494137 5.194004 11.538956 4.815095 28 C 5.530631 5.086081 6.543594 12.854692 5.677263 29 C 6.223349 5.561140 7.216237 13.942412 6.358484 30 C 5.958080 5.475212 6.695392 13.809970 6.260954 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609766 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209976 4.980020 1.939928 8.177894 4.338846 35 H 5.084202 6.145839 3.322882 10.951376 6.147522 36 H 6.857945 8.908115 3.349940 7.715721 8.158525 37 H 6.858408 9.077607 4.072210 5.636128 8.055268 38 H 8.055188 10.287833 5.836284 3.489896 9.081671 39 H 6.625063 8.659666 4.892241 3.495314 7.467188 40 H 5.117387 7.194176 2.523081 5.650477 6.195308 41 H 4.219163 4.538854 4.937982 10.732933 4.603415 42 H 7.173529 6.291071 8.289605 14.944961 7.188414 43 H 6.753633 6.154168 7.454869 14.720718 7.032640 44 H 3.256413 3.964565 4.097182 10.995532 4.117108 45 H 2.506692 4.183898 2.765158 9.239672 3.738896 46 H 5.634494 6.952888 2.992047 9.638416 6.658672 47 H 6.632910 7.925449 3.468256 10.536371 7.740585 48 H 6.093629 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364870 8.981361 8.941573 8.924031 9.262665 20 C 7.375878 5.370805 5.290337 4.935094 5.478707 21 C 8.362454 6.411672 6.534253 6.147630 6.770245 22 C 9.241430 7.494036 7.602552 7.346150 7.885108 23 C 9.245764 7.690048 7.640433 7.546368 7.933460 24 C 8.361169 6.846807 6.609637 6.600961 6.870135 25 C 7.385025 5.646665 5.353196 5.238647 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667087 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397954 4.398238 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603130 6.560175 6.823104 6.313137 7.049169 38 H 10.077559 8.354335 8.563915 8.277699 8.864932 39 H 8.611893 7.306335 6.952716 7.077460 7.211554 40 H 6.837013 5.159997 4.636954 4.613524 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820094 42 H 5.551336 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098659 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616183 11.505551 7.773930 32 H 6.741479 7.896110 7.011024 8.851191 7.099614 33 H 5.736687 7.635838 7.223042 11.285563 8.081095 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392241 5.150888 5.019919 9.901030 6.141739 45 H 2.548462 3.918941 3.537073 8.146972 4.487901 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393809 9.427054 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622835 9.383105 8.163018 7.075886 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854732 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863278 8.312582 8.054175 7.301122 6.793852 33 H 9.097798 10.059914 10.117579 9.212749 8.157650 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932224 12.932251 12.766459 11.558673 10.435727 43 H 11.063353 12.226199 12.334886 11.287929 10.022117 44 H 7.104905 8.264785 8.581045 7.804156 6.566969 45 H 5.426138 6.531037 6.836353 6.118678 4.925836 46 H 6.444848 7.430744 7.308454 6.149023 4.919350 47 H 6.777243 7.931296 8.083841 7.115974 5.805079 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495040 7.264908 7.268796 33 H 3.144004 3.636079 4.050617 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522671 11.167966 10.523656 38 H 10.065111 10.645775 12.031844 12.861323 12.395017 39 H 8.165878 8.204638 9.489143 10.621783 10.600080 40 H 5.909470 6.141792 7.481220 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974908 4.042825 45 H 3.462138 4.492179 5.717541 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667163 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969707 4.928097 0.000000 35 H 2.830112 7.123372 4.804312 3.491884 0.000000 36 H 7.853697 8.695370 8.562201 5.242910 5.204745 37 H 9.145791 8.313522 9.276273 5.649034 6.816196 38 H 11.047809 9.062168 10.901326 7.037901 8.943670 39 H 9.458338 7.363672 9.485190 5.033743 8.086503 40 H 7.138369 6.440993 7.567632 2.774479 5.629786 41 H 3.369232 5.303929 4.179185 3.168276 4.521699 42 H 3.390745 8.052874 4.836593 6.932970 6.062350 43 H 2.135914 8.060523 4.146365 6.558652 4.573265 44 H 2.800123 5.152983 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237031 2.666749 3.062500 47 H 4.430939 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454679 42 H 11.094026 12.251212 13.933175 11.597915 9.507664 43 H 9.722772 11.168837 13.144502 11.562311 9.247862 44 H 6.042571 7.113367 9.072079 8.320279 6.123819 45 H 4.824905 5.522107 7.348625 6.693074 4.614345 46 H 5.813771 6.882158 8.457145 6.374373 4.037620 47 H 5.374001 6.966377 8.862343 7.533021 5.145534 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522599 0.000000 45 H 4.568101 7.197554 6.081200 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819584 48 H 3.556894 5.136204 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715729181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000008 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3143 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000038 -0.000000801 -0.000000657 2 9 0.000000051 0.000000003 -0.000000021 3 9 0.000000748 0.000001230 0.000000499 4 8 0.000000150 0.000000316 0.000000132 5 7 -0.000000548 0.000000090 0.000000759 6 7 -0.000000543 0.000000250 0.000000438 7 7 -0.000000458 0.000000532 0.000001201 8 7 0.000000084 -0.000000321 -0.000000288 9 7 -0.000000331 -0.000000410 -0.000000084 10 6 -0.000000571 0.000000592 0.000000974 11 6 -0.000000387 0.000000302 0.000000696 12 6 -0.000000277 0.000000117 0.000000253 13 6 0.000000139 0.000000011 0.000000003 14 6 0.000000239 -0.000000087 -0.000000314 15 6 0.000000576 0.000000025 -0.000000514 16 6 -0.000000056 -0.000000359 -0.000000407 17 6 -0.000000223 -0.000000882 -0.000000581 18 6 -0.000000129 -0.000000559 -0.000000446 19 6 -0.000000317 -0.000000397 -0.000000164 20 6 -0.000000157 -0.000000546 -0.000000381 21 6 -0.000000396 -0.000000815 -0.000000386 22 6 -0.000000495 -0.000000746 -0.000000347 23 6 -0.000000198 -0.000000502 -0.000000243 24 6 -0.000000013 -0.000000215 -0.000000122 25 6 -0.000000041 -0.000000197 -0.000000233 26 6 0.000000236 0.000000394 0.000000099 27 6 0.000000437 0.000000702 0.000000267 28 6 0.000000660 0.000000891 0.000000328 29 6 0.000000565 0.000000844 0.000000311 30 6 0.000000365 0.000000531 0.000000167 31 6 0.000000243 0.000000249 0.000000110 32 1 -0.000000747 0.000000541 0.000001119 33 1 -0.000000438 0.000000417 0.000000662 34 1 0.000000119 0.000000130 0.000000024 35 1 0.000000163 -0.000000244 -0.000000363 36 1 -0.000000349 -0.000001073 -0.000000767 37 1 -0.000000543 -0.000001040 -0.000000498 38 1 -0.000000618 -0.000000967 -0.000000374 39 1 0.000000107 0.000000033 -0.000000080 40 1 0.000000193 -0.000000045 -0.000000198 41 1 0.000000476 0.000000768 0.000000300 42 1 0.000000681 0.000001026 0.000000363 43 1 0.000000335 0.000000454 0.000000116 44 1 -0.000000370 -0.000000130 0.000000180 45 1 -0.000000390 -0.000000241 0.000000125 46 1 0.000000682 0.000000135 -0.000000444 47 1 0.000000674 -0.000000180 -0.000000752 48 1 0.000000715 0.000000175 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 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= 4.14D-11 DEPred=-8.83D-12 R=-4.69D+00 Trust test=-4.69D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.75051425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.853527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804806 2.789889 3 9 0 2.371011 9.380272 -0.060161 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097948 10.929543 5.983441 7 7 0 2.721437 12.601897 4.591108 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759694 4.203457 11.983766 10 6 0 3.035324 11.794271 5.636920 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112844 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451678 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181133 7.280770 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978834 4.687717 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377036 10.065283 22 6 0 0.822415 5.801236 10.916235 23 6 0 2.016673 5.281576 10.396191 24 6 0 2.265170 5.349602 9.018680 25 6 0 1.326807 5.924772 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959862 28 6 0 1.284509 9.731899 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095242 32 1 0 3.978300 11.847463 6.164139 33 1 0 0.877830 12.587124 3.489886 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731224 7.072862 8.956077 37 1 0 -1.014802 6.796869 10.485659 38 1 0 0.635277 5.758253 11.983826 39 1 0 3.189851 4.949278 8.616831 40 1 0 1.514943 5.971732 7.109118 41 1 0 1.957079 8.698090 2.405424 42 1 0 0.430826 10.827306 -0.992945 43 1 0 -1.601443 11.471651 0.359181 44 1 0 -0.937900 11.093218 4.816800 45 1 0 -0.267783 10.114799 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243984 6.499170 3.635058 48 1 0 -1.360441 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790712 0.000000 5 N 5.435523 3.911132 5.614118 2.839498 0.000000 6 N 5.901495 5.210510 6.244992 3.094268 1.350156 7 N 7.622771 5.378600 5.668860 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707422 13.182717 9.039074 10.166455 10 C 7.187353 5.883316 6.222976 4.058813 2.081342 11 C 6.600508 4.068698 5.244373 3.787527 1.347138 12 C 4.086388 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333320 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328088 19 C 8.191613 11.589315 12.279611 8.003520 9.164536 20 C 3.984007 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728520 10.848168 6.091723 7.029841 22 C 6.076025 9.956760 11.648558 6.980421 7.942022 23 C 6.766863 10.229108 11.236554 6.788435 7.994260 24 C 6.296975 9.321826 9.933924 5.631896 7.136048 25 C 4.981517 8.000379 8.992358 4.493161 6.111230 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645132 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920044 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964628 6.958422 6.885660 4.787621 3.123314 33 H 6.800494 3.471066 5.011618 4.268143 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833740 37 H 4.426247 8.734609 11.373302 6.590904 7.275846 38 H 6.774121 10.818143 12.696039 8.001197 8.788927 39 H 7.122380 9.764970 9.777238 5.820657 7.467528 40 H 4.923665 7.381797 7.984332 3.644910 5.616422 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869626 4.505945 2.593898 5.987968 6.142124 43 H 7.358559 2.554592 4.508891 5.765124 5.469807 44 H 4.161942 2.314434 6.137411 3.360147 2.074142 45 H 3.484481 3.837615 6.773776 2.732959 2.039983 46 H 4.214184 4.653053 5.476694 2.616752 5.173927 47 H 3.468729 4.393656 6.576745 3.938782 5.960585 48 H 4.611242 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165453 11.236688 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921069 0.000000 11 C 2.204493 1.320416 5.658968 11.327880 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468597 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738565 6.934629 3.173099 10.363784 6.782665 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991107 8.019427 2.306489 7.761469 7.307836 18 C 5.207076 7.343682 1.378452 6.864030 6.510032 19 C 8.227791 10.359724 6.488553 1.162767 9.069245 20 C 5.596138 7.837620 2.462670 5.394484 6.811144 21 C 6.499763 8.758622 3.732142 4.832547 7.669988 22 C 7.229036 9.479583 4.877441 3.510004 8.287617 23 C 7.167879 9.369246 5.090806 2.592462 8.130406 24 C 6.354241 8.509251 4.251786 3.512689 7.318688 25 C 5.518060 7.705795 2.870712 4.835513 6.619377 26 C 4.054986 4.392936 4.434674 11.366152 4.686272 27 C 4.436881 4.494139 5.194003 11.538953 4.815106 28 C 5.530644 5.086086 6.543594 12.854688 5.677278 29 C 6.223361 5.561150 7.216237 13.942408 6.358499 30 C 5.958090 5.475224 6.695391 13.809966 6.260968 31 C 4.942631 4.912750 5.369342 12.587755 5.475561 32 H 2.100226 2.150186 6.322117 9.609718 1.081661 33 H 3.233277 2.147509 6.161333 12.277500 3.145338 34 H 3.209970 4.980007 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857948 8.908125 3.349940 7.715724 8.158528 37 H 6.858437 9.077640 4.072215 5.636127 8.055297 38 H 8.055201 10.287847 5.836286 3.489896 9.081683 39 H 6.624995 8.659586 4.892238 3.495314 7.467106 40 H 5.117316 7.194101 2.523077 5.650477 6.195230 41 H 4.219174 4.538851 4.937980 10.732929 4.603424 42 H 7.173542 6.291082 8.289605 14.944957 7.188430 43 H 6.753642 6.154182 7.454869 14.720714 7.032654 44 H 3.256411 3.964567 4.097184 10.995526 4.117109 45 H 2.506689 4.183898 2.765154 9.239665 3.738894 46 H 5.634496 6.952883 2.992054 9.638429 6.658671 47 H 6.632909 7.925448 3.468262 10.536383 7.740584 48 H 6.093633 6.953549 4.180965 11.328252 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664432 4.388021 4.275554 3.671817 4.348053 19 C 10.364844 8.981353 8.941569 8.924031 9.262674 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362466 6.411687 6.534262 6.147633 6.770245 22 C 9.241434 7.494047 7.602558 7.346153 7.885110 23 C 9.245742 7.690042 7.640430 7.546369 7.933468 24 C 8.361124 6.846785 6.609624 6.600960 6.870147 25 C 7.384984 5.646643 5.353183 5.238646 5.560282 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348757 2.649792 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127586 5.746483 5.879531 4.951717 5.673785 37 H 8.603165 6.560206 6.823122 6.313143 7.049166 38 H 10.077576 8.354354 8.563926 8.277702 8.864932 39 H 8.611828 7.306301 6.952696 7.077457 7.211570 40 H 6.836949 5.159958 4.636929 4.613520 4.786609 41 H 3.993237 3.821021 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896107 7.011011 8.851145 7.099591 33 H 5.736690 7.635853 7.223044 11.285540 8.081088 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392248 5.150904 5.019927 9.901024 6.141742 45 H 2.548463 3.918953 3.537077 8.146966 4.487901 46 H 2.767501 4.802511 4.192122 8.574530 5.087120 47 H 2.691465 4.483706 4.393810 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939985 6.727494 27 C 8.712158 9.622841 9.383102 8.163006 7.075874 28 C 10.095534 11.006748 10.743111 9.501253 8.437990 29 C 10.854739 11.865671 11.728575 10.541309 9.396686 30 C 10.334804 11.445417 11.470922 10.378063 9.144922 31 C 8.979955 10.114075 10.200401 9.159574 7.895180 32 H 7.863279 8.312574 8.054136 7.301056 6.793792 33 H 9.097813 10.059921 10.117561 9.212709 8.157613 34 H 5.122242 6.015262 5.862927 4.746635 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419059 6.433211 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063361 12.226205 12.334884 11.287918 10.022107 44 H 7.104924 8.264798 8.581042 7.804138 6.566952 45 H 5.426155 6.531048 6.836349 6.118658 4.925814 46 H 6.444850 7.430749 7.308465 6.149039 4.919366 47 H 6.777239 7.931295 8.083851 7.115993 5.805097 48 H 7.833633 8.935939 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657092 6.495060 7.264928 7.268812 33 H 3.143996 3.636062 4.050601 4.069360 3.624407 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041122 4.999205 5.054949 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395027 39 H 8.165858 8.204618 9.489123 10.621764 10.600062 40 H 5.909447 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729167 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436906 4.969699 4.928083 0.000000 35 H 2.830113 7.123371 4.804317 3.491884 0.000000 36 H 7.853701 8.695369 8.562220 5.242912 5.204745 37 H 9.145807 8.313549 9.276311 5.649050 6.816201 38 H 11.047819 9.062176 10.901346 7.037911 8.943673 39 H 9.458320 7.363579 9.485130 5.033723 8.086498 40 H 7.138350 6.440910 7.567573 2.774448 5.629781 41 H 3.369232 5.303943 4.179165 3.168277 4.521699 42 H 3.390745 8.052895 4.836584 6.932971 6.062350 43 H 2.135914 8.060539 4.146370 6.558652 4.573266 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016618 46 H 4.248950 7.402227 6.237020 2.666754 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516596 48 H 3.068134 7.892715 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106215 7.359000 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722776 11.168853 13.144512 11.562293 9.247844 44 H 6.042589 7.113402 9.072100 8.320250 6.123788 45 H 4.824917 5.522141 7.348645 6.693043 4.614307 46 H 5.813765 6.882156 8.457147 6.374394 4.037644 47 H 5.373990 6.966365 8.862337 7.533046 5.145563 48 H 6.703998 8.113987 9.926098 8.087170 5.701094 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717792264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 752. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000129 -0.000000768 -0.000000629 2 9 0.000000041 -0.000000016 -0.000000064 3 9 0.000000811 0.000001218 0.000000464 4 8 0.000000229 0.000000266 0.000000093 5 7 -0.000000357 0.000000226 0.000000377 6 7 -0.000000498 0.000000228 0.000000870 7 7 -0.000000637 0.000000520 0.000001002 8 7 0.000000021 -0.000000284 -0.000000397 9 7 -0.000000313 -0.000000406 -0.000000075 10 6 -0.000000620 0.000000426 0.000000878 11 6 -0.000000505 0.000000497 0.000000837 12 6 -0.000000266 -0.000000133 0.000000189 13 6 0.000000046 0.000000226 0.000000058 14 6 0.000000200 -0.000000160 -0.000000306 15 6 0.000000593 -0.000000004 -0.000000501 16 6 0.000000102 -0.000000385 -0.000000414 17 6 -0.000000266 -0.000000812 -0.000000649 18 6 -0.000000155 -0.000000588 -0.000000391 19 6 -0.000000509 -0.000000322 -0.000000335 20 6 -0.000000168 -0.000000539 -0.000000327 21 6 -0.000000389 -0.000000786 -0.000000358 22 6 -0.000000236 -0.000000839 -0.000000388 23 6 -0.000000227 -0.000000485 -0.000000135 24 6 -0.000000069 -0.000000226 -0.000000016 25 6 0.000000098 -0.000000315 -0.000000236 26 6 0.000000284 0.000000368 0.000000145 27 6 0.000000470 0.000000690 0.000000258 28 6 0.000000550 0.000000940 0.000000369 29 6 0.000000564 0.000000835 0.000000303 30 6 0.000000389 0.000000511 0.000000170 31 6 0.000000217 0.000000341 0.000000071 32 1 -0.000000713 0.000000532 0.000001140 33 1 -0.000000380 0.000000403 0.000000751 34 1 0.000000108 0.000000124 0.000000031 35 1 0.000000138 -0.000000261 -0.000000361 36 1 -0.000000312 -0.000001104 -0.000000728 37 1 -0.000000548 -0.000000988 -0.000000503 38 1 -0.000000616 -0.000000930 -0.000000418 39 1 0.000000057 0.000000016 -0.000000076 40 1 0.000000150 -0.000000051 -0.000000217 41 1 0.000000498 0.000000764 0.000000305 42 1 0.000000683 0.000001014 0.000000384 43 1 0.000000339 0.000000439 0.000000139 44 1 -0.000000332 -0.000000125 0.000000179 45 1 -0.000000408 -0.000000194 0.000000176 46 1 0.000000671 0.000000140 -0.000000456 47 1 0.000000675 -0.000000171 -0.000000753 48 1 0.000000720 0.000000169 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000484 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 0.000000042 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= -2.27D-11 DEPred=-6.85D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.56313624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.533593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976573 6.690079 2 9 0 -2.017280 10.804794 2.789884 3 9 0 2.371026 9.380290 -0.060152 4 8 0 1.086117 8.435275 4.457244 5 7 0 1.114027 11.201022 5.099612 6 7 0 2.097943 10.929556 5.983433 7 7 0 2.721405 12.601928 4.591109 8 7 0 -0.484286 7.381150 6.490647 9 7 0 3.759681 4.203427 11.983762 10 6 0 3.035308 11.794295 5.636911 11 6 0 1.504525 12.195409 4.278951 12 6 0 -0.112851 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348767 8.336824 4.372330 15 6 0 -1.355671 7.109363 3.451678 16 6 0 -1.468504 7.891449 5.803966 17 6 0 -2.181125 7.280786 8.049672 18 6 0 -0.860603 7.035206 7.770817 19 6 0 2.978823 4.687692 11.271178 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106609 6.377080 10.065288 22 6 0 0.822436 5.801273 10.916240 23 6 0 2.016667 5.281559 10.396188 24 6 0 2.265142 5.349538 9.018671 25 6 0 1.326783 5.924716 8.175829 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176794 9.302227 1.959867 28 6 0 1.284520 9.731908 0.645658 29 6 0 0.311477 10.509842 0.036801 30 6 0 -0.808046 10.865454 0.782487 31 6 0 -0.913193 10.435047 2.095240 32 1 0 3.978287 11.847492 6.164123 33 1 0 0.877790 12.587147 3.489900 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965295 4.135443 36 1 0 -2.731213 7.072886 8.956086 37 1 0 -1.014756 6.796957 10.485668 38 1 0 0.635316 5.758326 11.983835 39 1 0 3.189802 4.949173 8.616817 40 1 0 1.514901 5.971641 7.109106 41 1 0 1.957091 8.698103 2.405431 42 1 0 0.430835 10.827310 -0.992942 43 1 0 -1.601443 11.471642 0.359178 44 1 0 -0.937912 11.093209 4.816802 45 1 0 -0.267786 10.114796 6.135103 46 1 0 -0.468119 6.498715 3.631736 47 1 0 -2.243964 6.499155 3.635055 48 1 0 -1.360418 7.415286 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909561 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646206 4.245678 4.790711 0.000000 5 N 5.435504 3.911128 5.614114 2.839501 0.000000 6 N 5.901483 5.210506 6.244975 3.094265 1.350156 7 N 7.622750 5.378590 5.668858 4.478067 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368180 9 N 9.351331 12.707427 13.182721 9.039079 10.166481 10 C 7.187338 5.883309 6.222959 4.058814 2.081342 11 C 6.600484 4.068690 5.244381 3.787540 1.347137 12 C 4.086368 3.019577 5.827837 2.423105 1.444258 13 C 4.035694 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879845 2.438353 3.846807 15 C 3.717685 3.812074 5.601637 2.954917 5.055370 16 C 1.739097 4.227698 7.165649 2.938621 4.256625 17 C 1.715562 6.333312 9.534109 4.991317 5.910086 18 C 2.544037 6.352747 8.790161 4.090193 5.328088 19 C 8.191611 11.589320 12.279614 8.003524 9.164559 20 C 3.984007 7.639901 9.493464 4.770419 6.039050 21 C 4.701756 8.728506 10.848156 6.091709 7.029815 22 C 6.076025 9.956750 11.648548 6.980409 7.942006 23 C 6.766862 10.229111 11.236557 6.788439 7.994280 24 C 6.296972 9.321842 9.933942 5.631917 7.136101 25 C 4.981515 8.000395 8.992376 4.493184 6.111283 26 C 5.262790 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645131 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693087 29 C 7.835973 3.617952 2.350964 4.944110 5.172415 30 C 6.920038 2.344263 3.608636 4.795567 4.737567 31 C 5.599668 1.355821 4.067471 3.684480 3.704402 32 H 7.964617 6.958414 6.885636 4.787620 3.123314 33 H 6.800466 3.471057 5.011642 4.268160 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242850 10.613647 6.055385 6.833722 37 H 4.426249 8.734581 11.373278 6.590876 7.275788 38 H 6.774122 10.818126 12.696021 8.001178 8.788892 39 H 7.122378 9.764997 9.777269 5.820691 7.467609 40 H 4.923661 7.381826 7.984365 3.644958 5.616510 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869623 4.505945 2.593898 5.987967 6.142119 43 H 7.358552 2.554592 4.508891 5.765124 5.469802 44 H 4.161914 2.314436 6.137413 3.360147 2.074141 45 H 3.484460 3.837619 6.773774 2.732957 2.039984 46 H 4.214196 4.653057 5.476701 2.616750 5.173929 47 H 3.468750 4.393657 6.576748 3.938781 5.960585 48 H 4.611254 3.474216 4.883683 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414142 0.000000 9 N 9.165486 11.236732 7.634362 0.000000 10 C 1.321554 1.358126 5.708963 9.921114 0.000000 11 C 2.204493 1.320416 5.658980 11.327913 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468596 13 C 3.304726 4.413365 2.976946 10.026389 4.294692 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934632 3.173092 10.363770 6.782664 16 C 4.688480 6.419889 1.304078 8.895239 5.961916 17 C 5.991100 8.019414 2.306489 7.761467 7.307828 18 C 5.207082 7.343686 1.378452 6.864029 6.510040 19 C 8.227822 10.359764 6.488553 1.162767 9.069286 20 C 5.596152 7.837635 2.462670 5.394483 6.811162 21 C 6.499740 8.758597 3.732138 4.832547 7.669967 22 C 7.229024 9.479571 4.877438 3.510003 8.287607 23 C 7.167906 9.369280 5.090805 2.592461 8.130442 24 C 6.354307 8.509326 4.251788 3.512688 7.318767 25 C 5.518126 7.705865 2.870716 4.835512 6.619451 26 C 4.054976 4.392934 4.434675 11.366156 4.686263 27 C 4.436867 4.494138 5.194005 11.538957 4.815094 28 C 5.530629 5.086082 6.543595 12.854693 5.677262 29 C 6.223347 5.561142 7.216238 13.942412 6.358483 30 C 5.958080 5.475214 6.695392 13.809970 6.260954 31 C 4.942623 4.912742 5.369343 12.587760 5.475550 32 H 2.100226 2.150186 6.322134 9.609772 1.081661 33 H 3.233278 2.147509 6.161342 12.277530 3.145338 34 H 3.209975 4.980021 1.939929 8.177895 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857938 8.908107 3.349940 7.715719 8.158516 37 H 6.858381 9.077577 4.072207 5.636128 8.055238 38 H 8.055167 10.287811 5.836282 3.489895 9.081648 39 H 6.625093 8.659699 4.892242 3.495313 7.467223 40 H 5.117420 7.194210 2.523084 5.650477 6.195344 41 H 4.219160 4.538855 4.937982 10.732933 4.603413 42 H 7.173528 6.291073 8.289606 14.944961 7.188413 43 H 6.753633 6.154169 7.454869 14.720718 7.032640 44 H 3.256413 3.964564 4.097184 10.995535 4.117108 45 H 2.506693 4.183898 2.765159 9.239674 3.738896 46 H 5.634492 6.952889 2.992044 9.638411 6.658671 47 H 6.632909 7.925450 3.468254 10.536367 7.740584 48 H 6.093627 6.953549 4.180959 11.328238 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969393 2.523559 1.504088 2.481461 17 C 7.208041 4.788173 4.820240 3.915466 4.674644 18 C 6.664432 4.388015 4.275552 3.671816 4.348051 19 C 10.364873 8.981363 8.941573 8.924030 9.262662 20 C 7.375877 5.370805 5.290337 4.935094 5.478705 21 C 8.362440 6.411661 6.534246 6.147628 6.770246 22 C 9.241419 7.494029 7.602547 7.346149 7.885108 23 C 9.245767 7.690049 7.640433 7.546367 7.933458 24 C 8.361186 6.846818 6.609643 6.600962 6.870129 25 C 7.385042 5.646677 5.353203 5.238649 5.560265 26 C 3.315803 2.517401 1.524938 2.537702 2.999467 27 C 3.722372 3.583839 2.533580 3.623594 3.667088 28 C 4.395231 4.725832 3.809248 4.771640 4.660698 29 C 4.718086 5.085876 4.353233 5.125937 5.099415 30 C 4.397956 4.398237 3.851348 4.424174 4.640333 31 C 3.703083 3.113825 2.564708 3.126883 3.618824 32 H 3.129604 4.454669 5.221575 6.626674 7.632715 33 H 1.081136 2.864008 3.581328 4.878676 5.915735 34 H 4.348771 2.649795 1.923949 2.490864 3.089807 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127564 5.746464 5.879524 4.951718 5.673794 37 H 8.603104 6.560156 6.823092 6.313133 7.049172 38 H 10.077539 8.354322 8.563907 8.277696 8.864933 39 H 8.611921 7.306353 6.952727 7.077462 7.211547 40 H 6.837044 5.160019 4.636969 4.613527 4.786583 41 H 3.993249 3.821019 2.723372 3.863666 3.820095 42 H 5.551338 6.133884 5.437069 6.177025 6.063776 43 H 5.053265 5.079350 4.700523 5.098658 5.352891 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303836 1.091504 2.178040 2.727100 4.173355 46 H 6.063211 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880301 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761993 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547120 7.381997 28 C 6.129811 8.534524 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557758 30 C 5.873343 8.218707 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616182 11.505551 7.773930 32 H 6.741477 7.896103 7.011021 8.851196 7.099613 33 H 5.736687 7.635832 7.223040 11.285566 8.081095 34 H 2.449661 4.201273 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673231 3.408406 39 H 6.186189 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777414 8.669672 13.640841 9.878353 44 H 3.392240 5.150882 5.019918 9.901032 6.141738 45 H 2.548460 3.918935 3.537071 8.146974 4.487900 46 H 2.767501 4.802518 4.192119 8.574514 5.087112 47 H 2.691467 4.483719 4.393810 9.427050 5.577738 48 H 3.436176 5.707924 5.404757 10.243017 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043723 9.087558 9.047083 7.940003 6.727512 27 C 8.712144 9.622830 9.383106 8.163024 7.075893 28 C 10.095521 11.006737 10.743114 9.501270 8.438008 29 C 10.854726 11.865661 11.728578 10.541325 9.396703 30 C 10.334791 11.445407 11.470925 10.378079 9.144938 31 C 8.979941 10.114064 10.200405 9.159591 7.895197 32 H 7.863261 8.312567 8.054179 7.301144 6.793873 33 H 9.097785 10.059904 10.117582 9.212764 8.157666 34 H 5.122228 6.015252 5.862930 4.746654 3.557333 35 H 6.804017 8.074536 8.405271 7.547485 6.171947 36 H 2.933091 4.252955 5.274951 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265556 9.061618 8.690715 7.419078 6.433231 42 H 11.932218 12.932247 12.766460 11.558679 10.435732 43 H 11.063348 12.226194 12.334886 11.287934 10.022122 44 H 7.104896 8.264778 8.581047 7.804166 6.566980 45 H 5.426127 6.531029 6.836355 6.118690 4.925849 46 H 6.444849 7.430744 7.308450 6.149016 4.919343 47 H 6.777248 7.931299 8.083838 7.115966 5.805071 48 H 7.833632 8.935935 8.936107 7.821995 6.540056 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661079 5.657075 6.495039 7.264908 7.268796 33 H 3.144008 3.636083 4.050621 4.069374 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302303 8.318025 9.605192 10.031165 9.213569 37 H 8.343077 9.152516 10.522661 11.167956 10.523645 38 H 10.065103 10.645768 12.031836 12.861315 12.395009 39 H 8.165888 8.204649 9.489154 10.621793 10.600090 40 H 5.909482 6.141805 7.481232 8.488875 8.328961 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492179 5.717540 6.138477 5.431930 46 H 3.323533 3.655211 4.737293 5.442470 5.225149 47 H 4.009437 4.729170 5.642462 5.963499 5.409580 48 H 2.667163 3.192813 3.930584 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436906 4.969707 4.928099 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853695 8.695361 8.562193 5.242909 5.204745 37 H 9.145780 8.313491 9.276249 5.649024 6.816192 38 H 11.047801 9.062143 10.901308 7.037894 8.943668 39 H 9.458348 7.363710 9.485216 5.033754 8.086506 40 H 7.138381 6.441031 7.567660 2.774497 5.629789 41 H 3.369232 5.303927 4.179189 3.168276 4.521699 42 H 3.390745 8.052873 4.836596 6.932970 6.062349 43 H 2.135914 8.060523 4.146368 6.558652 4.573265 44 H 2.800122 5.152983 2.699869 3.637907 2.572081 45 H 4.103609 4.586089 3.797626 2.551771 3.016624 46 H 4.248955 7.402225 6.237034 2.666747 3.062500 47 H 4.430939 8.585878 6.843249 3.901284 2.516595 48 H 3.068138 7.892707 5.739322 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315595 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816828 10.106196 7.359033 5.454693 42 H 11.094025 12.251202 13.933167 11.597925 9.507675 43 H 9.722770 11.168826 13.144494 11.562320 9.247872 44 H 6.042565 7.113348 9.072066 8.320296 6.123839 45 H 4.824897 5.522086 7.348611 6.693093 4.614368 46 H 5.813774 6.882161 8.457145 6.374363 4.037608 47 H 5.374007 6.966386 8.862348 7.533009 5.145519 48 H 6.704007 8.113990 9.926097 8.087149 5.701071 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974721 4.522598 0.000000 45 H 4.568101 7.197553 6.081199 1.773211 0.000000 46 H 3.496109 6.397851 6.060038 4.768067 4.402616 47 H 4.898592 6.877923 5.989142 4.920124 4.819583 48 H 3.556894 5.136205 4.548399 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716015928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000015 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000081 -0.000000790 -0.000000670 2 9 0.000000047 0.000000009 -0.000000036 3 9 0.000000750 0.000001227 0.000000499 4 8 0.000000118 0.000000336 0.000000136 5 7 -0.000000372 0.000000196 0.000000769 6 7 -0.000000584 0.000000194 0.000000433 7 7 -0.000000527 0.000000608 0.000001025 8 7 0.000000050 -0.000000347 -0.000000203 9 7 -0.000000325 -0.000000420 -0.000000075 10 6 -0.000000646 0.000000485 0.000001108 11 6 -0.000000469 0.000000291 0.000000651 12 6 -0.000000312 0.000000147 0.000000285 13 6 0.000000162 -0.000000049 0.000000002 14 6 0.000000241 -0.000000098 -0.000000323 15 6 0.000000584 0.000000028 -0.000000519 16 6 -0.000000014 -0.000000358 -0.000000372 17 6 -0.000000148 -0.000000901 -0.000000583 18 6 -0.000000083 -0.000000542 -0.000000502 19 6 -0.000000202 -0.000000459 -0.000000062 20 6 -0.000000178 -0.000000533 -0.000000434 21 6 -0.000000403 -0.000000814 -0.000000398 22 6 -0.000000618 -0.000000689 -0.000000305 23 6 -0.000000214 -0.000000494 -0.000000273 24 6 -0.000000001 -0.000000200 -0.000000242 25 6 -0.000000082 -0.000000167 -0.000000250 26 6 0.000000250 0.000000392 0.000000116 27 6 0.000000432 0.000000702 0.000000278 28 6 0.000000666 0.000000889 0.000000320 29 6 0.000000562 0.000000842 0.000000312 30 6 0.000000352 0.000000539 0.000000177 31 6 0.000000250 0.000000251 0.000000099 32 1 -0.000000690 0.000000553 0.000001140 33 1 -0.000000387 0.000000397 0.000000717 34 1 0.000000116 0.000000142 -0.000000010 35 1 0.000000160 -0.000000239 -0.000000360 36 1 -0.000000375 -0.000001070 -0.000000764 37 1 -0.000000541 -0.000001058 -0.000000494 38 1 -0.000000621 -0.000000978 -0.000000357 39 1 0.000000127 0.000000030 -0.000000084 40 1 0.000000202 -0.000000048 -0.000000167 41 1 0.000000472 0.000000763 0.000000298 42 1 0.000000679 0.000001027 0.000000362 43 1 0.000000341 0.000000453 0.000000113 44 1 -0.000000362 -0.000000139 0.000000203 45 1 -0.000000380 -0.000000235 0.000000099 46 1 0.000000673 0.000000140 -0.000000443 47 1 0.000000672 -0.000000184 -0.000000753 48 1 0.000000711 0.000000171 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000485 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 0.000000039 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 6.82D-12 DEPred=-1.53D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.27559213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-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 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000030 0.000004 NO Predicted change in Energy=-1.435691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976559 6.690076 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371012 9.380273 -0.060160 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114040 11.201012 5.099612 6 7 0 2.097948 10.929544 5.983440 7 7 0 2.721434 12.601899 4.591107 8 7 0 -0.484288 7.381159 6.490650 9 7 0 3.759693 4.203455 11.983766 10 6 0 3.035323 11.794273 5.636918 11 6 0 1.504553 12.195388 4.278943 12 6 0 -0.112844 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348773 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280771 8.049667 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687715 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106632 6.377037 10.065283 22 6 0 0.822416 5.801237 10.916235 23 6 0 2.016673 5.281575 10.396191 24 6 0 2.265169 5.349599 9.018679 25 6 0 1.326806 5.924770 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731899 0.645653 29 6 0 0.311471 10.509839 0.036798 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913194 10.435051 2.095241 32 1 0 3.978299 11.847466 6.164136 33 1 0 0.877827 12.587125 3.489885 34 1 0 0.930479 8.013149 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731223 7.072864 8.956078 37 1 0 -1.014801 6.796872 10.485659 38 1 0 0.635278 5.758254 11.983826 39 1 0 3.189849 4.949274 8.616830 40 1 0 1.514942 5.971729 7.109118 41 1 0 1.957080 8.698090 2.405425 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937901 11.093217 4.816801 45 1 0 -0.267782 10.114799 6.135102 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243984 6.499169 3.635059 48 1 0 -1.360441 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435522 3.911132 5.614117 2.839498 0.000000 6 N 5.901495 5.210510 6.244991 3.094269 1.350156 7 N 7.622770 5.378598 5.668859 4.478058 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182717 9.039075 10.166458 10 C 7.187352 5.883315 6.222974 4.058813 2.081342 11 C 6.600507 4.068696 5.244373 3.787528 1.347138 12 C 4.086387 3.019577 5.827838 2.423105 1.444258 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601634 2.954919 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328089 19 C 8.191613 11.589316 12.279610 8.003520 9.164538 20 C 3.984007 7.639901 9.493463 4.770418 6.039043 21 C 4.701755 8.728520 10.848168 6.091723 7.029841 22 C 6.076025 9.956760 11.648558 6.980420 7.942023 23 C 6.766863 10.229109 11.236554 6.788436 7.994262 24 C 6.296975 9.321827 9.933925 5.631897 7.136051 25 C 4.981517 8.000380 8.992359 4.493162 6.111233 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693091 29 C 7.835977 3.617952 2.350964 4.944109 5.172419 30 C 6.920044 2.344263 3.608636 4.795567 4.737571 31 C 5.599676 1.355821 4.067471 3.684480 3.704405 32 H 7.964628 6.958421 6.885657 4.787621 3.123314 33 H 6.800492 3.471064 5.011619 4.268144 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833740 37 H 4.426247 8.734608 11.373302 6.590903 7.275845 38 H 6.774121 10.818143 12.696039 8.001197 8.788927 39 H 7.122380 9.764971 9.777239 5.820658 7.467532 40 H 4.923665 7.381799 7.984333 3.644912 5.616426 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142123 43 H 7.358559 2.554592 4.508891 5.765124 5.469806 44 H 4.161940 2.314435 6.137412 3.360147 2.074142 45 H 3.484480 3.837616 6.773775 2.732958 2.039983 46 H 4.214185 4.653053 5.476694 2.616752 5.173928 47 H 3.468730 4.393656 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414129 0.000000 9 N 9.165456 11.236692 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921074 0.000000 11 C 2.204493 1.320416 5.658969 11.327883 2.085245 12 C 2.429163 3.602034 3.377887 10.060019 3.468596 13 C 3.304730 4.413363 2.976944 10.026385 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782666 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991108 8.019427 2.306489 7.761469 7.307836 18 C 5.207077 7.343683 1.378452 6.864030 6.510034 19 C 8.227794 10.359727 6.488553 1.162767 9.069249 20 C 5.596140 7.837622 2.462669 5.394484 6.811146 21 C 6.499764 8.758623 3.732142 4.832547 7.669990 22 C 7.229038 9.479585 4.877441 3.510003 8.287619 23 C 7.167882 9.369249 5.090806 2.592461 8.130410 24 C 6.354245 8.509256 4.251786 3.512689 7.318693 25 C 5.518064 7.705799 2.870712 4.835513 6.619382 26 C 4.054985 4.392935 4.434674 11.366152 4.686271 27 C 4.436880 4.494138 5.194003 11.538953 4.815105 28 C 5.530642 5.086085 6.543594 12.854689 5.677276 29 C 6.223359 5.561148 7.216237 13.942408 6.358497 30 C 5.958089 5.475222 6.695392 13.809966 6.260966 31 C 4.942630 4.912749 5.369342 12.587755 5.475560 32 H 2.100226 2.150186 6.322119 9.609723 1.081661 33 H 3.233278 2.147509 6.161333 12.277503 3.145338 34 H 3.209972 4.980009 1.939926 8.177891 4.338839 35 H 5.084200 6.145841 3.322882 10.951375 6.147522 36 H 6.857948 8.908125 3.349940 7.715724 8.158529 37 H 6.858437 9.077640 4.072214 5.636127 8.055297 38 H 8.055202 10.287848 5.836286 3.489895 9.081684 39 H 6.625000 8.659592 4.892238 3.495314 7.467113 40 H 5.117322 7.194106 2.523077 5.650477 6.195236 41 H 4.219173 4.538851 4.937980 10.732929 4.603423 42 H 7.173540 6.291080 8.289605 14.944957 7.188428 43 H 6.753641 6.154180 7.454869 14.720714 7.032652 44 H 3.256411 3.964567 4.097183 10.995526 4.117108 45 H 2.506689 4.183898 2.765154 9.239665 3.738893 46 H 5.634496 6.952883 2.992053 9.638428 6.658672 47 H 6.632910 7.925448 3.468261 10.536382 7.740585 48 H 6.093633 6.953549 4.180965 11.328251 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788188 4.820246 3.915466 4.674637 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364846 8.981354 8.941569 8.924031 9.262673 20 C 7.375869 5.370805 5.290337 4.935095 5.478711 21 C 8.362467 6.411687 6.534261 6.147633 6.770245 22 C 9.241435 7.494046 7.602558 7.346153 7.885110 23 C 9.245744 7.690042 7.640430 7.546369 7.933468 24 C 8.361128 6.846787 6.609625 6.600960 6.870146 25 C 7.384987 5.646644 5.353184 5.238646 5.560282 26 C 3.315799 2.517402 1.524938 2.537701 2.999465 27 C 3.722364 3.583840 2.533580 3.623594 3.667085 28 C 4.395224 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099412 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703085 3.113825 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581320 4.878673 5.915727 34 H 4.348758 2.649793 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603165 6.560205 6.823121 6.313143 7.049166 38 H 10.077576 8.354353 8.563925 8.277702 8.864931 39 H 8.611832 7.306303 6.952697 7.077457 7.211569 40 H 6.836953 5.159961 4.636931 4.613521 4.786608 41 H 3.993237 3.821020 2.723372 3.863664 3.820092 42 H 5.551336 6.133884 5.437069 6.177025 6.063773 43 H 5.053270 5.079350 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741474 7.896108 7.011013 8.851150 7.099594 33 H 5.736690 7.635852 7.223044 11.285542 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878353 44 H 3.392247 5.150903 5.019926 9.901024 6.141741 45 H 2.548463 3.918952 3.537077 8.146966 4.487901 46 H 2.767501 4.802512 4.192122 8.574529 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047080 7.939986 6.727495 27 C 8.712157 9.622840 9.383102 8.163006 7.075875 28 C 10.095534 11.006748 10.743111 9.501253 8.437991 29 C 10.854739 11.865671 11.728575 10.541309 9.396686 30 C 10.334804 11.445417 11.470923 10.378064 9.144922 31 C 8.979954 10.114075 10.200402 9.159575 7.895181 32 H 7.863281 8.312576 8.054141 7.301062 6.793798 33 H 9.097813 10.059921 10.117563 9.212712 8.157616 34 H 5.122241 6.015262 5.862928 4.746636 3.557311 35 H 6.804021 8.074538 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061629 8.690711 7.419060 6.433211 42 H 11.932231 12.932257 12.766457 11.558663 10.435717 43 H 11.063361 12.226205 12.334884 11.287919 10.022108 44 H 7.104923 8.264797 8.581042 7.804139 6.566953 45 H 5.426155 6.531048 6.836349 6.118659 4.925815 46 H 6.444850 7.430748 7.308464 6.149038 4.919365 47 H 6.777239 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495058 7.264926 7.268810 33 H 3.143996 3.636063 4.050600 4.069359 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213574 37 H 8.343105 9.152541 10.522687 11.167982 10.523672 38 H 10.065121 10.645786 12.031855 12.861333 12.395027 39 H 8.165859 8.204619 9.489124 10.621765 10.600063 40 H 5.909449 6.141770 7.481200 8.488845 8.328932 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737287 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969701 4.928084 0.000000 35 H 2.830113 7.123371 4.804315 3.491884 0.000000 36 H 7.853701 8.695370 8.562218 5.242912 5.204745 37 H 9.145807 8.313549 9.276310 5.649049 6.816201 38 H 11.047819 9.062178 10.901345 7.037911 8.943673 39 H 9.458321 7.363587 9.485134 5.033724 8.086498 40 H 7.138351 6.440916 7.567577 2.774450 5.629782 41 H 3.369232 5.303942 4.179166 3.168276 4.521699 42 H 3.390745 8.052893 4.836583 6.932970 6.062351 43 H 2.135914 8.060537 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551769 3.016618 46 H 4.248951 7.402228 6.237020 2.666754 3.062500 47 H 4.430937 8.585879 6.843244 3.901288 2.516596 48 H 3.068134 7.892715 5.739312 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106214 7.359001 5.454655 42 H 11.094028 12.251228 13.933185 11.597897 9.507647 43 H 9.722776 11.168853 13.144512 11.562294 9.247846 44 H 6.042588 7.113399 9.072099 8.320251 6.123789 45 H 4.824917 5.522140 7.348644 6.693044 4.614309 46 H 5.813766 6.882156 8.457146 6.374392 4.037642 47 H 5.373991 6.966365 8.862337 7.533044 5.145561 48 H 6.703998 8.113987 9.926098 8.087169 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496104 6.397845 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717659542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000015 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2814 2694. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000190 -0.000000754 -0.000000648 2 9 0.000000058 -0.000000021 -0.000000051 3 9 0.000000820 0.000001212 0.000000452 4 8 0.000000237 0.000000244 0.000000104 5 7 -0.000000373 0.000000237 0.000000325 6 7 -0.000000493 0.000000311 0.000000867 7 7 -0.000000659 0.000000606 0.000000915 8 7 -0.000000051 -0.000000278 -0.000000327 9 7 -0.000000337 -0.000000390 -0.000000100 10 6 -0.000000592 0.000000293 0.000000969 11 6 -0.000000525 0.000000443 0.000000901 12 6 -0.000000272 -0.000000188 0.000000165 13 6 0.000000050 0.000000316 0.000000072 14 6 0.000000201 -0.000000162 -0.000000323 15 6 0.000000618 -0.000000015 -0.000000495 16 6 0.000000161 -0.000000405 -0.000000423 17 6 -0.000000185 -0.000000831 -0.000000649 18 6 -0.000000108 -0.000000609 -0.000000407 19 6 -0.000000318 -0.000000447 -0.000000157 20 6 -0.000000185 -0.000000530 -0.000000340 21 6 -0.000000384 -0.000000775 -0.000000463 22 6 -0.000000331 -0.000000797 -0.000000354 23 6 -0.000000319 -0.000000421 -0.000000211 24 6 -0.000000089 -0.000000197 -0.000000171 25 6 0.000000039 -0.000000299 -0.000000196 26 6 0.000000277 0.000000353 0.000000140 27 6 0.000000466 0.000000690 0.000000263 28 6 0.000000537 0.000000941 0.000000384 29 6 0.000000574 0.000000833 0.000000285 30 6 0.000000383 0.000000514 0.000000171 31 6 0.000000204 0.000000337 0.000000086 32 1 -0.000000696 0.000000550 0.000001134 33 1 -0.000000361 0.000000401 0.000000758 34 1 0.000000117 0.000000120 0.000000046 35 1 0.000000125 -0.000000252 -0.000000367 36 1 -0.000000316 -0.000001110 -0.000000720 37 1 -0.000000551 -0.000000999 -0.000000492 38 1 -0.000000604 -0.000000954 -0.000000383 39 1 0.000000096 0.000000014 -0.000000054 40 1 0.000000162 -0.000000043 -0.000000197 41 1 0.000000495 0.000000768 0.000000300 42 1 0.000000685 0.000001014 0.000000383 43 1 0.000000337 0.000000441 0.000000143 44 1 -0.000000332 -0.000000124 0.000000169 45 1 -0.000000411 -0.000000188 0.000000158 46 1 0.000000660 0.000000149 -0.000000459 47 1 0.000000661 -0.000000177 -0.000000749 48 1 0.000000720 0.000000175 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000029 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= -4.55D-12 DEPred=-1.44D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.64584802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.385006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690078 2 9 0 -2.017279 10.804799 2.789886 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086115 8.435274 4.457244 5 7 0 1.114032 11.201019 5.099612 6 7 0 2.097945 10.929553 5.983435 7 7 0 2.721415 12.601919 4.591107 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759684 4.203434 11.983763 10 6 0 3.035314 11.794288 5.636913 11 6 0 1.504534 12.195403 4.278948 12 6 0 -0.112849 10.439032 5.104449 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978826 4.687699 11.271179 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106617 6.377065 10.065286 22 6 0 0.822428 5.801259 10.916238 23 6 0 2.016668 5.281564 10.396189 24 6 0 2.265151 5.349559 9.018674 25 6 0 1.326791 5.924734 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036799 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978291 11.847484 6.164127 33 1 0 0.877802 12.587140 3.489895 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965300 4.135446 36 1 0 -2.731216 7.072879 8.956083 37 1 0 -1.014772 6.796927 10.485665 38 1 0 0.635302 5.758300 11.983832 39 1 0 3.189818 4.949207 8.616822 40 1 0 1.514916 5.971672 7.109110 41 1 0 1.957087 8.698099 2.405429 42 1 0 0.430832 10.827308 -0.992943 43 1 0 -1.601443 11.471645 0.359179 44 1 0 -0.937908 11.093212 4.816801 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468125 6.498716 3.631734 47 1 0 -2.243970 6.499160 3.635057 48 1 0 -1.360426 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435510 3.911129 5.614116 2.839500 0.000000 6 N 5.901488 5.210507 6.244981 3.094267 1.350156 7 N 7.622757 5.378592 5.668859 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182720 9.039078 10.166475 10 C 7.187343 5.883310 6.222965 4.058814 2.081342 11 C 6.600492 4.068691 5.244380 3.787536 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534108 4.991318 5.910091 18 C 2.544038 6.352748 8.790160 4.090193 5.328089 19 C 8.191612 11.589319 12.279614 8.003524 9.164554 20 C 3.984007 7.639901 9.493464 4.770419 6.039048 21 C 4.701756 8.728511 10.848160 6.091714 7.029825 22 C 6.076025 9.956754 11.648552 6.980414 7.942014 23 C 6.766862 10.229111 11.236557 6.788438 7.994275 24 C 6.296973 9.321837 9.933936 5.631910 7.136085 25 C 4.981516 8.000390 8.992370 4.493176 6.111266 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599670 1.355821 4.067471 3.684480 3.704403 32 H 7.964621 6.958416 6.885643 4.787620 3.123314 33 H 6.800475 3.471059 5.011636 4.268155 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833729 37 H 4.426248 8.734590 11.373286 6.590885 7.275809 38 H 6.774122 10.818132 12.696028 8.001185 8.788906 39 H 7.122378 9.764988 9.777259 5.820680 7.467584 40 H 4.923662 7.381816 7.984354 3.644942 5.616481 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142121 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161923 2.314435 6.137413 3.360147 2.074141 45 H 3.484467 3.837618 6.773775 2.732958 2.039984 46 H 4.214192 4.653056 5.476698 2.616751 5.173929 47 H 3.468743 4.393657 6.576747 3.938781 5.960585 48 H 4.611250 3.474215 4.883682 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165478 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921103 0.000000 11 C 2.204493 1.320416 5.658976 11.327905 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304728 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173094 10.363774 6.782664 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991103 8.019419 2.306489 7.761468 7.307831 18 C 5.207081 7.343685 1.378451 6.864029 6.510038 19 C 8.227814 10.359754 6.488553 1.162767 9.069276 20 C 5.596149 7.837632 2.462670 5.394483 6.811157 21 C 6.499750 8.758608 3.732139 4.832547 7.669976 22 C 7.229030 9.479578 4.877439 3.510003 8.287613 23 C 7.167900 9.369271 5.090806 2.592461 8.130433 24 C 6.354287 8.509304 4.251787 3.512689 7.318743 25 C 5.518106 7.705843 2.870714 4.835513 6.619428 26 C 4.054979 4.392934 4.434675 11.366156 4.686265 27 C 4.436872 4.494139 5.194004 11.538956 4.815098 28 C 5.530634 5.086084 6.543594 12.854692 5.677267 29 C 6.223352 5.561144 7.216237 13.942412 6.358488 30 C 5.958083 5.475216 6.695392 13.809969 6.260958 31 C 4.942625 4.912744 5.369343 12.587759 5.475553 32 H 2.100226 2.150186 6.322129 9.609758 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209974 4.980017 1.939928 8.177894 4.338844 35 H 5.084201 6.145840 3.322882 10.951376 6.147523 36 H 6.857942 8.908113 3.349940 7.715721 8.158521 37 H 6.858402 9.077600 4.072210 5.636127 8.055260 38 H 8.055181 10.287826 5.836283 3.489896 9.081663 39 H 6.625062 8.659664 4.892241 3.495313 7.467186 40 H 5.117387 7.194175 2.523082 5.650477 6.195308 41 H 4.219166 4.538854 4.937982 10.732933 4.603417 42 H 7.173533 6.291076 8.289605 14.944961 7.188419 43 H 6.753635 6.154172 7.454869 14.720717 7.032644 44 H 3.256412 3.964565 4.097184 10.995533 4.117108 45 H 2.506692 4.183898 2.765158 9.239672 3.738895 46 H 5.634494 6.952887 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536371 7.740584 48 H 6.093629 6.953549 4.180961 11.328242 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364866 8.981361 8.941573 8.924030 9.262665 20 C 7.375875 5.370805 5.290337 4.935094 5.478707 21 C 8.362450 6.411671 6.534252 6.147629 6.770245 22 C 9.241426 7.494036 7.602552 7.346150 7.885108 23 C 9.245761 7.690048 7.640433 7.546368 7.933461 24 C 8.361167 6.846808 6.609637 6.600961 6.870135 25 C 7.385024 5.646666 5.353197 5.238648 5.560271 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718086 5.085876 4.353233 5.125937 5.099414 30 C 4.397957 4.398237 3.851348 4.424174 4.640332 31 C 3.703084 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626674 7.632716 33 H 1.081136 2.864008 3.581325 4.878675 5.915733 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603126 6.560174 6.823103 6.313137 7.049170 38 H 10.077554 8.354334 8.563914 8.277698 8.864932 39 H 8.611892 7.306336 6.952717 7.077460 7.211554 40 H 6.837013 5.159999 4.636956 4.613525 4.786591 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063775 43 H 5.053267 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741476 7.896105 7.011019 8.851183 7.099608 33 H 5.736688 7.635839 7.223042 11.285559 8.081093 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392242 5.150889 5.019921 9.901030 6.141740 45 H 2.548461 3.918941 3.537073 8.146973 4.487901 46 H 2.767501 4.802516 4.192120 8.574519 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075887 28 C 10.095526 11.006741 10.743113 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144933 31 C 8.979946 10.114068 10.200404 9.159586 7.895192 32 H 7.863270 8.312573 8.054168 7.301118 6.793848 33 H 9.097796 10.059911 10.117577 9.212747 8.157649 34 H 5.122233 6.015256 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061623 8.690714 7.419072 6.433224 42 H 11.932223 12.932251 12.766459 11.558674 10.435727 43 H 11.063353 12.226198 12.334886 11.287929 10.022117 44 H 7.104906 8.264785 8.581046 7.804157 6.566971 45 H 5.426137 6.531036 6.836354 6.118680 4.925838 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083842 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822001 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264914 7.268800 33 H 3.144004 3.636077 4.050615 4.069370 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343087 9.152525 10.522670 11.167965 10.523654 38 H 10.065110 10.645774 12.031843 12.861322 12.395015 39 H 8.165879 8.204639 9.489144 10.621784 10.600081 40 H 5.909471 6.141793 7.481221 8.488865 8.328951 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969705 4.928094 0.000000 35 H 2.830112 7.123371 4.804314 3.491885 0.000000 36 H 7.853697 8.695365 8.562202 5.242910 5.204745 37 H 9.145789 8.313513 9.276271 5.649033 6.816195 38 H 11.047808 9.062158 10.901322 7.037900 8.943670 39 H 9.458339 7.363669 9.485189 5.033744 8.086503 40 H 7.138370 6.440992 7.567632 2.774481 5.629787 41 H 3.369232 5.303933 4.179183 3.168277 4.521699 42 H 3.390745 8.052880 4.836593 6.932970 6.062349 43 H 2.135914 8.060528 4.146368 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637907 2.572081 45 H 4.103608 4.586088 3.797627 2.551770 3.016622 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892710 5.739319 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106203 7.359023 5.454680 42 H 11.094026 12.251211 13.933174 11.597916 9.507666 43 H 9.722772 11.168835 13.144501 11.562311 9.247863 44 H 6.042573 7.113367 9.072078 8.320281 6.123822 45 H 4.824904 5.522105 7.348624 6.693076 4.614348 46 H 5.813771 6.882159 8.457145 6.374373 4.037620 47 H 5.374001 6.966378 8.862344 7.533020 5.145534 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920125 4.819583 48 H 3.556894 5.136204 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716168760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000009 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2522 512. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000035 -0.000000818 -0.000000628 2 9 0.000000027 0.000000010 -0.000000033 3 9 0.000000747 0.000001229 0.000000503 4 8 0.000000159 0.000000323 0.000000094 5 7 -0.000000555 0.000000210 0.000000661 6 7 -0.000000433 0.000000132 0.000000615 7 7 -0.000000628 0.000000521 0.000001136 8 7 0.000000112 -0.000000329 -0.000000324 9 7 -0.000000371 -0.000000386 -0.000000119 10 6 -0.000000644 0.000000582 0.000000929 11 6 -0.000000240 0.000000392 0.000000645 12 6 -0.000000330 0.000000035 0.000000259 13 6 0.000000145 0.000000030 0.000000042 14 6 0.000000238 -0.000000122 -0.000000305 15 6 0.000000587 0.000000030 -0.000000511 16 6 -0.000000056 -0.000000328 -0.000000418 17 6 -0.000000242 -0.000000868 -0.000000604 18 6 -0.000000181 -0.000000548 -0.000000407 19 6 -0.000000080 -0.000000546 0.000000044 20 6 -0.000000183 -0.000000538 -0.000000366 21 6 -0.000000410 -0.000000806 -0.000000394 22 6 -0.000000629 -0.000000690 -0.000000302 23 6 -0.000000297 -0.000000446 -0.000000280 24 6 0.000000022 -0.000000203 -0.000000285 25 6 -0.000000042 -0.000000194 -0.000000264 26 6 0.000000249 0.000000389 0.000000136 27 6 0.000000470 0.000000688 0.000000242 28 6 0.000000639 0.000000910 0.000000302 29 6 0.000000556 0.000000838 0.000000329 30 6 0.000000383 0.000000524 0.000000158 31 6 0.000000229 0.000000296 0.000000058 32 1 -0.000000744 0.000000533 0.000001130 33 1 -0.000000419 0.000000390 0.000000700 34 1 0.000000110 0.000000124 0.000000028 35 1 0.000000157 -0.000000243 -0.000000361 36 1 -0.000000339 -0.000001079 -0.000000774 37 1 -0.000000539 -0.000001052 -0.000000500 38 1 -0.000000610 -0.000000986 -0.000000350 39 1 0.000000151 0.000000023 -0.000000074 40 1 0.000000201 -0.000000033 -0.000000210 41 1 0.000000487 0.000000756 0.000000312 42 1 0.000000681 0.000001021 0.000000376 43 1 0.000000343 0.000000449 0.000000126 44 1 -0.000000363 -0.000000119 0.000000189 45 1 -0.000000390 -0.000000229 0.000000159 46 1 0.000000683 0.000000134 -0.000000444 47 1 0.000000671 -0.000000180 -0.000000750 48 1 0.000000714 0.000000174 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 9.09D-12 DEPred=-6.39D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.42555454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.410554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976556 6.690076 2 9 0 -2.017275 10.804810 2.789890 3 9 0 2.371008 9.380267 -0.060162 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114045 11.201011 5.099610 6 7 0 2.097952 10.929543 5.983438 7 7 0 2.721441 12.601894 4.591102 8 7 0 -0.484289 7.381163 6.490652 9 7 0 3.759695 4.203459 11.983767 10 6 0 3.035329 11.794269 5.636914 11 6 0 1.504558 12.195385 4.278940 12 6 0 -0.112842 10.439034 5.104449 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348775 8.336835 4.372335 15 6 0 -1.355694 7.109376 3.451680 16 6 0 -1.468509 7.891455 5.803970 17 6 0 -2.181135 7.280767 8.049667 18 6 0 -0.860609 7.035204 7.770818 19 6 0 2.978834 4.687719 11.271182 20 6 0 0.126609 6.441839 8.683645 21 6 0 -0.106641 6.377021 10.065282 22 6 0 0.822408 5.801221 10.916234 23 6 0 2.016673 5.281578 10.396192 24 6 0 2.265177 5.349619 9.018683 25 6 0 1.326813 5.924788 8.175840 26 6 0 0.059174 9.650888 2.719801 27 6 0 1.176783 9.302216 1.959862 28 6 0 1.284508 9.731895 0.645652 29 6 0 0.311469 10.509837 0.036798 30 6 0 -0.808048 10.865458 0.782489 31 6 0 -0.913194 10.435053 2.095242 32 1 0 3.978305 11.847461 6.164132 33 1 0 0.877833 12.587121 3.489881 34 1 0 0.930478 8.013149 5.323459 35 1 0 -2.212018 8.965313 4.135453 36 1 0 -2.731227 7.072858 8.956077 37 1 0 -1.014817 6.796841 10.485657 38 1 0 0.635263 5.758226 11.983824 39 1 0 3.189864 4.949308 8.616835 40 1 0 1.514956 5.971760 7.109123 41 1 0 1.957077 8.698086 2.405424 42 1 0 0.430826 10.827304 -0.992945 43 1 0 -1.601441 11.471653 0.359182 44 1 0 -0.937897 11.093219 4.816802 45 1 0 -0.267778 10.114800 6.135103 46 1 0 -0.468144 6.498721 3.631730 47 1 0 -2.243989 6.499173 3.635061 48 1 0 -1.360446 7.415301 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435529 3.911131 5.614118 2.839498 0.000000 6 N 5.901502 5.210510 6.244992 3.094270 1.350156 7 N 7.622776 5.378597 5.668857 4.478057 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351333 12.707423 13.182716 9.039074 10.166455 10 C 7.187359 5.883314 6.222974 4.058814 2.081342 11 C 6.600513 4.068695 5.244371 3.787527 1.347138 12 C 4.086393 3.019577 5.827839 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717669 3.812072 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256627 17 C 1.715562 6.333323 9.534109 4.991321 5.910106 18 C 2.544038 6.352752 8.790160 4.090194 5.328092 19 C 8.191613 11.589316 12.279610 8.003520 9.164536 20 C 3.984008 7.639902 9.493463 4.770419 6.039044 21 C 4.701755 8.728526 10.848172 6.091729 7.029854 22 C 6.076025 9.956765 11.648562 6.980425 7.942033 23 C 6.766864 10.229109 11.236554 6.788435 7.994261 24 C 6.296975 9.321822 9.933919 5.631890 7.136037 25 C 4.981518 8.000375 8.992353 4.493154 6.111219 26 C 5.262798 2.376571 3.625742 2.356062 3.029707 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030981 4.693091 29 C 7.835978 3.617952 2.350964 4.944109 5.172419 30 C 6.920046 2.344263 3.608636 4.795567 4.737571 31 C 5.599678 1.355821 4.067471 3.684480 3.704405 32 H 7.964635 6.958420 6.885658 4.787622 3.123314 33 H 6.800498 3.471062 5.011616 4.268142 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613646 6.055390 6.833747 37 H 4.426247 8.734619 11.373311 6.590914 7.275869 38 H 6.774120 10.818151 12.696046 8.001204 8.788944 39 H 7.122381 9.764963 9.777229 5.820647 7.467509 40 H 4.923666 7.381789 7.984322 3.644896 5.616399 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142123 43 H 7.358562 2.554592 4.508891 5.765124 5.469806 44 H 4.161946 2.314435 6.137413 3.360147 2.074142 45 H 3.484488 3.837617 6.773776 2.732958 2.039983 46 H 4.214181 4.653053 5.476692 2.616752 5.173928 47 H 3.468724 4.393657 6.576744 3.938782 5.960585 48 H 4.611239 3.474211 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414128 0.000000 9 N 9.165453 11.236689 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921071 0.000000 11 C 2.204493 1.320416 5.658968 11.327880 2.085245 12 C 2.429163 3.602034 3.377885 10.060017 3.468596 13 C 3.304730 4.413362 2.976943 10.026384 4.294694 14 C 4.604098 5.899597 2.479499 10.055603 5.724804 15 C 5.738567 6.934628 3.173101 10.363786 6.782666 16 C 4.688479 6.419889 1.304078 8.895241 5.961915 17 C 5.991114 8.019434 2.306489 7.761470 7.307843 18 C 5.207081 7.343686 1.378452 6.864031 6.510037 19 C 8.227792 10.359725 6.488554 1.162767 9.069246 20 C 5.596141 7.837624 2.462670 5.394484 6.811148 21 C 6.499780 8.758638 3.732143 4.832547 7.670006 22 C 7.229050 9.479598 4.877442 3.510004 8.287633 23 C 7.167880 9.369248 5.090806 2.592462 8.130408 24 C 6.354229 8.509239 4.251785 3.512690 7.318676 25 C 5.518048 7.705783 2.870710 4.835513 6.619364 26 C 4.054985 4.392934 4.434674 11.366152 4.686271 27 C 4.436881 4.494137 5.194003 11.538952 4.815105 28 C 5.530643 5.086084 6.543593 12.854688 5.677276 29 C 6.223360 5.561146 7.216237 13.942408 6.358497 30 C 5.958089 5.475220 6.695392 13.809965 6.260965 31 C 4.942630 4.912747 5.369342 12.587755 5.475559 32 H 2.100226 2.150186 6.322119 9.609720 1.081661 33 H 3.233278 2.147509 6.161332 12.277500 3.145338 34 H 3.209972 4.980008 1.939926 8.177891 4.338839 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857957 8.908133 3.349940 7.715726 8.158537 37 H 6.858464 9.077668 4.072217 5.636127 8.055327 38 H 8.055222 10.287870 5.836287 3.489896 9.081707 39 H 6.624973 8.659563 4.892236 3.495315 7.467082 40 H 5.117290 7.194075 2.523074 5.650477 6.195204 41 H 4.219175 4.538850 4.937980 10.732929 4.603424 42 H 7.173541 6.291078 8.289605 14.944957 7.188428 43 H 6.753641 6.154177 7.454869 14.720713 7.032651 44 H 3.256411 3.964567 4.097182 10.995524 4.117108 45 H 2.506689 4.183898 2.765153 9.239663 3.738893 46 H 5.634498 6.952882 2.992056 9.638432 6.658673 47 H 6.632911 7.925447 3.468263 10.536385 7.740585 48 H 6.093634 6.953547 4.180967 11.328254 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208064 4.788193 4.820248 3.915466 4.674635 18 C 6.664436 4.388022 4.275555 3.671817 4.348053 19 C 10.364844 8.981352 8.941569 8.924032 9.262676 20 C 7.375870 5.370805 5.290337 4.935095 5.478712 21 C 8.362480 6.411696 6.534267 6.147635 6.770244 22 C 9.241446 7.494054 7.602563 7.346154 7.885110 23 C 9.245743 7.690041 7.640430 7.546369 7.933470 24 C 8.361113 6.846776 6.609619 6.600959 6.870151 25 C 7.384972 5.646633 5.353177 5.238644 5.560286 26 C 3.315797 2.517402 1.524938 2.537701 2.999464 27 C 3.722362 3.583840 2.533580 3.623593 3.667084 28 C 4.395223 4.725833 3.809248 4.771639 4.660694 29 C 4.718082 5.085876 4.353233 5.125937 5.099411 30 C 4.397957 4.398237 3.851349 4.424174 4.640329 31 C 3.703084 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221579 6.626674 7.632718 33 H 1.081136 2.864008 3.581318 4.878672 5.915724 34 H 4.348757 2.649792 1.923947 2.490864 3.089813 35 H 4.926143 2.741778 2.169480 1.093748 2.155305 36 H 8.127593 5.746487 5.879532 4.951717 5.673782 37 H 8.603190 6.560223 6.823132 6.313146 7.049163 38 H 10.077595 8.354365 8.563933 8.277705 8.864930 39 H 8.611807 7.306286 6.952687 7.077455 7.211575 40 H 6.836926 5.159940 4.636917 4.613518 4.786616 41 H 3.993236 3.821021 2.723372 3.863663 3.820092 42 H 5.551334 6.133884 5.437069 6.177025 6.063772 43 H 5.053268 5.079350 4.700524 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231723 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453808 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534527 7.914649 11.883449 8.762107 29 C 6.579098 8.991443 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748241 9.103311 31 C 4.531328 6.856557 6.616185 11.505547 7.773931 32 H 6.741475 7.896115 7.011017 8.851148 7.099596 33 H 5.736690 7.635858 7.223046 11.285540 8.081090 34 H 2.449661 4.201276 3.186524 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584179 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058285 9.635941 13.949755 10.628322 43 H 6.517762 8.777422 8.669676 13.640837 9.878354 44 H 3.392248 5.150907 5.019928 9.901022 6.141741 45 H 2.548464 3.918959 3.537079 8.146964 4.487901 46 H 2.767501 4.802509 4.192122 8.574533 5.087122 47 H 2.691465 4.483702 4.393809 9.427067 5.577743 48 H 3.436175 5.707915 5.404758 10.243033 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043743 9.087573 9.047080 7.939980 6.727488 27 C 8.712162 9.622845 9.383102 8.163000 7.075868 28 C 10.095539 11.006752 10.743110 9.501247 8.437985 29 C 10.854744 11.865675 11.728574 10.541304 9.396681 30 C 10.334810 11.445422 11.470922 10.378058 9.144917 31 C 8.979960 10.114079 10.200402 9.159570 7.895176 32 H 7.863299 8.312592 8.054139 7.301043 6.793780 33 H 9.097825 10.059931 10.117561 9.212698 8.157602 34 H 5.122247 6.015267 5.862927 4.746630 3.557304 35 H 6.804023 8.074540 8.405271 7.547479 6.171940 36 H 2.933083 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265573 9.061633 8.690711 7.419053 6.433205 42 H 11.932236 12.932261 12.766457 11.558657 10.435711 43 H 11.063367 12.226209 12.334884 11.287914 10.022103 44 H 7.104931 8.264804 8.581040 7.804129 6.566942 45 H 5.426165 6.531055 6.836347 6.118648 4.925803 46 H 6.444849 7.430749 7.308467 6.149044 4.919371 47 H 6.777235 7.931293 8.083852 7.115999 5.805103 48 H 7.833633 8.935939 8.936120 7.822015 6.540075 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495058 7.264925 7.268809 33 H 3.143993 3.636060 4.050597 4.069356 3.624402 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343115 9.152551 10.522696 11.167991 10.523682 38 H 10.065129 10.645793 12.031862 12.861340 12.395034 39 H 8.165849 8.204608 9.489114 10.621755 10.600053 40 H 5.909436 6.141758 7.481189 8.488834 8.328922 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323528 3.655203 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127969 4.160726 0.000000 34 H 4.436905 4.969701 4.928083 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853703 8.695379 8.562225 5.242913 5.204745 37 H 9.145817 8.313580 9.276333 5.649059 6.816205 38 H 11.047827 9.062204 10.901363 7.037917 8.943675 39 H 9.458312 7.363553 9.485111 5.033714 8.086495 40 H 7.138340 6.440882 7.567552 2.774433 5.629778 41 H 3.369232 5.303944 4.179164 3.168276 4.521699 42 H 3.390745 8.052892 4.836580 6.932970 6.062351 43 H 2.135914 8.060536 4.146366 6.558652 4.573267 44 H 2.800121 5.152982 2.699877 3.637906 2.572081 45 H 4.103608 4.586085 3.797630 2.551768 3.016618 46 H 4.248950 7.402229 6.237018 2.666755 3.062500 47 H 4.430937 8.585879 6.843242 3.901288 2.516597 48 H 3.068133 7.892716 5.739308 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315570 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299011 4.958040 2.474656 0.000000 41 H 8.217823 8.816862 10.106221 7.358990 5.454641 42 H 11.094028 12.251237 13.933193 11.597888 9.507636 43 H 9.722778 11.168863 13.144520 11.562285 9.247836 44 H 6.042593 7.113417 9.072110 8.320235 6.123771 45 H 4.824924 5.522160 7.348657 6.693026 4.614287 46 H 5.813763 6.882154 8.457145 6.374400 4.037652 47 H 5.373985 6.966357 8.862332 7.533055 5.145575 48 H 6.703995 8.113986 9.926098 8.087175 5.701099 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496102 6.397843 6.060032 4.768068 4.402619 47 H 4.898589 6.877920 5.989141 4.920126 4.819583 48 H 3.556895 5.136201 4.548393 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717128328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000017 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2246 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2121 319. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000196 -0.000000747 -0.000000654 2 9 0.000000071 -0.000000026 -0.000000048 3 9 0.000000826 0.000001213 0.000000447 4 8 0.000000239 0.000000229 0.000000132 5 7 -0.000000371 0.000000180 0.000000331 6 7 -0.000000542 0.000000367 0.000000814 7 7 -0.000000574 0.000000575 0.000000957 8 7 -0.000000034 -0.000000273 -0.000000340 9 7 -0.000000317 -0.000000398 -0.000000083 10 6 -0.000000552 0.000000324 0.000000962 11 6 -0.000000618 0.000000423 0.000000952 12 6 -0.000000230 -0.000000162 0.000000153 13 6 0.000000033 0.000000325 0.000000054 14 6 0.000000196 -0.000000141 -0.000000323 15 6 0.000000607 -0.000000018 -0.000000497 16 6 0.000000158 -0.000000431 -0.000000399 17 6 -0.000000215 -0.000000821 -0.000000659 18 6 -0.000000084 -0.000000617 -0.000000428 19 6 -0.000000436 -0.000000378 -0.000000261 20 6 -0.000000161 -0.000000541 -0.000000317 21 6 -0.000000396 -0.000000769 -0.000000481 22 6 -0.000000261 -0.000000831 -0.000000363 23 6 -0.000000275 -0.000000448 -0.000000179 24 6 -0.000000098 -0.000000201 -0.000000115 25 6 0.000000049 -0.000000304 -0.000000196 26 6 0.000000274 0.000000357 0.000000112 27 6 0.000000440 0.000000698 0.000000282 28 6 0.000000548 0.000000927 0.000000413 29 6 0.000000575 0.000000842 0.000000273 30 6 0.000000376 0.000000514 0.000000176 31 6 0.000000221 0.000000305 0.000000125 32 1 -0.000000692 0.000000548 0.000001137 33 1 -0.000000376 0.000000415 0.000000738 34 1 0.000000125 0.000000127 0.000000033 35 1 0.000000129 -0.000000259 -0.000000371 36 1 -0.000000308 -0.000001112 -0.000000710 37 1 -0.000000549 -0.000000988 -0.000000494 38 1 -0.000000604 -0.000000944 -0.000000390 39 1 0.000000073 0.000000015 -0.000000051 40 1 0.000000149 -0.000000047 -0.000000185 41 1 0.000000488 0.000000778 0.000000292 42 1 0.000000687 0.000001017 0.000000372 43 1 0.000000329 0.000000446 0.000000140 44 1 -0.000000340 -0.000000126 0.000000163 45 1 -0.000000412 -0.000000188 0.000000145 46 1 0.000000660 0.000000149 -0.000000460 47 1 0.000000669 -0.000000174 -0.000000751 48 1 0.000000723 0.000000173 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000484 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 0.000000039 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.96D-11 DEPred=-1.41D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.11330324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.256828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976567 6.690077 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114033 11.201018 5.099612 6 7 0 2.097946 10.929551 5.983435 7 7 0 2.721417 12.601917 4.591107 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759685 4.203437 11.983764 10 6 0 3.035315 11.794286 5.636913 11 6 0 1.504535 12.195402 4.278948 12 6 0 -0.112848 10.439032 5.104449 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372331 15 6 0 -1.355678 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978826 4.687701 11.271180 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106619 6.377062 10.065286 22 6 0 0.822427 5.801257 10.916238 23 6 0 2.016669 5.281565 10.396190 24 6 0 2.265153 5.349564 9.018675 25 6 0 1.326792 5.924738 8.175833 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509840 0.036799 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978293 11.847481 6.164126 33 1 0 0.877804 12.587140 3.489896 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956082 37 1 0 -1.014776 6.796921 10.485664 38 1 0 0.635299 5.758295 11.983832 39 1 0 3.189822 4.949215 8.616823 40 1 0 1.514919 5.971678 7.109111 41 1 0 1.957086 8.698098 2.405428 42 1 0 0.430830 10.827308 -0.992943 43 1 0 -1.601443 11.471646 0.359180 44 1 0 -0.937907 11.093212 4.816801 45 1 0 -0.267784 10.114798 6.135103 46 1 0 -0.468127 6.498717 3.631734 47 1 0 -2.243971 6.499161 3.635056 48 1 0 -1.360426 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435512 3.911129 5.614117 2.839500 0.000000 6 N 5.901489 5.210507 6.244982 3.094266 1.350156 7 N 7.622759 5.378593 5.668859 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368177 9 N 9.351331 12.707425 13.182721 9.039078 10.166472 10 C 7.187345 5.883310 6.222966 4.058813 2.081342 11 C 6.600494 4.068692 5.244380 3.787536 1.347137 12 C 4.086376 3.019576 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717680 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534108 4.991318 5.910092 18 C 2.544038 6.352748 8.790161 4.090193 5.328089 19 C 8.191612 11.589318 12.279614 8.003523 9.164552 20 C 3.984007 7.639900 9.493464 4.770419 6.039048 21 C 4.701756 8.728511 10.848161 6.091715 7.029827 22 C 6.076025 9.956754 11.648553 6.980414 7.942014 23 C 6.766863 10.229110 11.236557 6.788438 7.994274 24 C 6.296973 9.321835 9.933936 5.631909 7.136081 25 C 4.981516 8.000389 8.992369 4.493175 6.111263 26 C 5.262793 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737569 31 C 5.599671 1.355821 4.067471 3.684480 3.704403 32 H 7.964623 6.958416 6.885644 4.787620 3.123314 33 H 6.800477 3.471059 5.011636 4.268155 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200984 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734591 11.373288 6.590887 7.275813 38 H 6.774122 10.818133 12.696029 8.001186 8.788908 39 H 7.122379 9.764986 9.777258 5.820678 7.467578 40 H 4.923662 7.381814 7.984352 3.644939 5.616475 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505946 2.593898 5.987968 6.142121 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161925 2.314434 6.137413 3.360147 2.074141 45 H 3.484469 3.837617 6.773775 2.732958 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173929 47 H 3.468741 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414137 0.000000 9 N 9.165475 11.236718 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921100 0.000000 11 C 2.204493 1.320416 5.658976 11.327902 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304728 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173094 10.363775 6.782664 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991104 8.019420 2.306489 7.761468 7.307832 18 C 5.207081 7.343685 1.378452 6.864030 6.510038 19 C 8.227812 10.359751 6.488553 1.162767 9.069273 20 C 5.596148 7.837631 2.462670 5.394483 6.811156 21 C 6.499751 8.758609 3.732140 4.832547 7.669978 22 C 7.229031 9.479578 4.877440 3.510004 8.287614 23 C 7.167897 9.369268 5.090806 2.592462 8.130430 24 C 6.354282 8.509298 4.251787 3.512689 7.318737 25 C 5.518101 7.705838 2.870714 4.835513 6.619423 26 C 4.054980 4.392934 4.434674 11.366155 4.686266 27 C 4.436873 4.494139 5.194004 11.538956 4.815098 28 C 5.530635 5.086084 6.543594 12.854692 5.677268 29 C 6.223353 5.561145 7.216237 13.942412 6.358489 30 C 5.958084 5.475217 6.695392 13.809969 6.260959 31 C 4.942625 4.912744 5.369342 12.587758 5.475553 32 H 2.100226 2.150186 6.322128 9.609754 1.081661 33 H 3.233278 2.147509 6.161339 12.277520 3.145338 34 H 3.209973 4.980016 1.939928 8.177894 4.338843 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857943 8.908115 3.349940 7.715721 8.158523 37 H 6.858406 9.077604 4.072210 5.636128 8.055264 38 H 8.055183 10.287828 5.836284 3.489896 9.081665 39 H 6.625055 8.659656 4.892241 3.495313 7.467177 40 H 5.117379 7.194167 2.523081 5.650477 6.195299 41 H 4.219166 4.538854 4.937982 10.732933 4.603417 42 H 7.173534 6.291077 8.289605 14.944961 7.188420 43 H 6.753636 6.154173 7.454869 14.720717 7.032645 44 H 3.256413 3.964565 4.097183 10.995532 4.117109 45 H 2.506692 4.183898 2.765157 9.239671 3.738896 46 H 5.634494 6.952887 2.992048 9.638418 6.658671 47 H 6.632909 7.925449 3.468257 10.536373 7.740584 48 H 6.093629 6.953548 4.180961 11.328243 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664433 4.388018 4.275553 3.671816 4.348052 19 C 10.364864 8.981360 8.941572 8.924031 9.262666 20 C 7.375875 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411672 6.534253 6.147630 6.770245 22 C 9.241427 7.494036 7.602552 7.346150 7.885108 23 C 9.245759 7.690047 7.640432 7.546368 7.933462 24 C 8.361163 6.846805 6.609636 6.600961 6.870136 25 C 7.385020 5.646663 5.353195 5.238648 5.560272 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718087 5.085876 4.353233 5.125937 5.099413 30 C 4.397958 4.398237 3.851348 4.424174 4.640331 31 C 3.703084 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626674 7.632715 33 H 1.081136 2.864008 3.581326 4.878676 5.915733 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127573 5.746472 5.879527 4.951718 5.673790 37 H 8.603129 6.560177 6.823105 6.313137 7.049169 38 H 10.077556 8.354336 8.563915 8.277699 8.864932 39 H 8.611885 7.306332 6.952715 7.077460 7.211556 40 H 6.837007 5.159994 4.636953 4.613524 4.786593 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551339 6.133884 5.437069 6.177025 6.063774 43 H 5.053268 5.079349 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741476 7.896106 7.011019 8.851179 7.099606 33 H 5.736688 7.635840 7.223042 11.285558 8.081093 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392243 5.150891 5.019921 9.901029 6.141740 45 H 2.548462 3.918942 3.537074 8.146972 4.487901 46 H 2.767501 4.802515 4.192120 8.574520 5.087115 47 H 2.691467 4.483713 4.393810 9.427056 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075886 28 C 10.095527 11.006742 10.743113 9.501264 8.438001 29 C 10.854732 11.865665 11.728577 10.541319 9.396696 30 C 10.334796 11.445411 11.470924 10.378073 9.144931 31 C 8.979946 10.114069 10.200403 9.159584 7.895190 32 H 7.863271 8.312573 8.054165 7.301111 6.793842 33 H 9.097797 10.059912 10.117575 9.212744 8.157646 34 H 5.122234 6.015257 5.862930 4.746646 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061624 8.690714 7.419071 6.433223 42 H 11.932224 12.932251 12.766459 11.558673 10.435726 43 H 11.063353 12.226198 12.334885 11.287928 10.022116 44 H 7.104907 8.264786 8.581045 7.804155 6.566969 45 H 5.426139 6.531037 6.836353 6.118678 4.925835 46 H 6.444849 7.430745 7.308456 6.149025 4.919351 47 H 6.777244 7.931297 8.083843 7.115977 5.805081 48 H 7.833632 8.935937 8.936111 7.822002 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264915 7.268801 33 H 3.144005 3.636078 4.050616 4.069371 3.624411 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343089 9.152527 10.522672 11.167967 10.523656 38 H 10.065111 10.645776 12.031845 12.861323 12.395016 39 H 8.165877 8.204637 9.489142 10.621782 10.600079 40 H 5.909468 6.141791 7.481219 8.488863 8.328949 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436906 4.969704 4.928094 0.000000 35 H 2.830112 7.123371 4.804314 3.491885 0.000000 36 H 7.853697 8.695366 8.562203 5.242910 5.204745 37 H 9.145791 8.313517 9.276274 5.649035 6.816195 38 H 11.047809 9.062161 10.901324 7.037901 8.943670 39 H 9.458337 7.363659 9.485184 5.033742 8.086503 40 H 7.138368 6.440983 7.567626 2.774477 5.629786 41 H 3.369232 5.303933 4.179183 3.168277 4.521699 42 H 3.390745 8.052881 4.836594 6.932971 6.062349 43 H 2.135914 8.060528 4.146369 6.558652 4.573265 44 H 2.800121 5.152983 2.699871 3.637907 2.572082 45 H 4.103608 4.586088 3.797627 2.551770 3.016622 46 H 4.248954 7.402225 6.237030 2.666750 3.062500 47 H 4.430938 8.585877 6.843248 3.901286 2.516596 48 H 3.068137 7.892710 5.739319 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816839 10.106205 7.359021 5.454678 42 H 11.094025 12.251213 13.933175 11.597914 9.507664 43 H 9.722772 11.168837 13.144502 11.562309 9.247861 44 H 6.042575 7.113370 9.072080 8.320277 6.123818 45 H 4.824905 5.522109 7.348626 6.693073 4.614343 46 H 5.813770 6.882159 8.457145 6.374375 4.037622 47 H 5.374000 6.966377 8.862343 7.533023 5.145537 48 H 6.704003 8.113988 9.926097 8.087157 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496106 6.397848 6.060036 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716331108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000016 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2069 1015. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000079 -0.000000814 -0.000000608 2 9 -0.000000020 0.000000027 -0.000000028 3 9 0.000000728 0.000001235 0.000000519 4 8 0.000000123 0.000000334 0.000000129 5 7 -0.000000423 0.000000080 0.000000950 6 7 -0.000000521 0.000000171 0.000000407 7 7 -0.000000431 0.000000612 0.000001197 8 7 0.000000037 -0.000000297 -0.000000367 9 7 -0.000000375 -0.000000387 -0.000000117 10 6 -0.000000778 0.000000530 0.000000955 11 6 -0.000000341 0.000000318 0.000000563 12 6 -0.000000281 0.000000142 0.000000314 13 6 0.000000162 -0.000000056 0.000000040 14 6 0.000000227 -0.000000122 -0.000000310 15 6 0.000000590 0.000000037 -0.000000511 16 6 0.000000120 -0.000000395 -0.000000306 17 6 -0.000000300 -0.000000879 -0.000000533 18 6 -0.000000173 -0.000000468 -0.000000626 19 6 -0.000000309 -0.000000392 -0.000000182 20 6 -0.000000213 -0.000000550 -0.000000279 21 6 -0.000000367 -0.000000849 -0.000000237 22 6 -0.000000490 -0.000000749 -0.000000392 23 6 -0.000000223 -0.000000505 -0.000000146 24 6 0.000000050 -0.000000243 -0.000000049 25 6 0.000000032 -0.000000213 -0.000000346 26 6 0.000000246 0.000000391 0.000000169 27 6 0.000000489 0.000000682 0.000000228 28 6 0.000000658 0.000000912 0.000000268 29 6 0.000000545 0.000000837 0.000000349 30 6 0.000000389 0.000000527 0.000000145 31 6 0.000000266 0.000000301 0.000000009 32 1 -0.000000744 0.000000544 0.000001121 33 1 -0.000000459 0.000000432 0.000000629 34 1 0.000000109 0.000000141 -0.000000017 35 1 0.000000151 -0.000000239 -0.000000363 36 1 -0.000000349 -0.000001078 -0.000000778 37 1 -0.000000537 -0.000001056 -0.000000524 38 1 -0.000000625 -0.000000972 -0.000000421 39 1 0.000000114 0.000000043 -0.000000100 40 1 0.000000192 -0.000000028 -0.000000219 41 1 0.000000489 0.000000751 0.000000317 42 1 0.000000679 0.000001020 0.000000381 43 1 0.000000345 0.000000448 0.000000124 44 1 -0.000000375 -0.000000120 0.000000191 45 1 -0.000000392 -0.000000229 0.000000129 46 1 0.000000679 0.000000136 -0.000000443 47 1 0.000000672 -0.000000180 -0.000000752 48 1 0.000000712 0.000000170 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000488 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 0.000000049 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 4.09D-11 DEPred=-1.26D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.53688379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -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 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.777873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962510 7.976552 6.690075 2 9 0 -2.017275 10.804812 2.789890 3 9 0 2.371006 9.380264 -0.060163 4 8 0 1.086108 8.435268 4.457240 5 7 0 1.114047 11.201008 5.099611 6 7 0 2.097953 10.929537 5.983441 7 7 0 2.721448 12.601887 4.591105 8 7 0 -0.484290 7.381164 6.490652 9 7 0 3.759698 4.203468 11.983767 10 6 0 3.035332 11.794262 5.636918 11 6 0 1.504565 12.195380 4.278940 12 6 0 -0.112841 10.439034 5.104449 13 6 0 -0.055273 9.197291 4.171209 14 6 0 -1.348777 8.336836 4.372335 15 6 0 -1.355698 7.109378 3.451679 16 6 0 -1.468511 7.891455 5.803970 17 6 0 -2.181136 7.280763 8.049666 18 6 0 -0.860610 7.035203 7.770818 19 6 0 2.978837 4.687726 11.271182 20 6 0 0.126609 6.441840 8.683644 21 6 0 -0.106645 6.377014 10.065281 22 6 0 0.822405 5.801216 10.916233 23 6 0 2.016675 5.281582 10.396191 24 6 0 2.265183 5.349631 9.018684 25 6 0 1.326818 5.924798 8.175841 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176781 9.302215 1.959861 28 6 0 1.284506 9.731894 0.645651 29 6 0 0.311468 10.509837 0.036797 30 6 0 -0.808049 10.865459 0.782488 31 6 0 -0.913194 10.435054 2.095242 32 1 0 3.978307 11.847451 6.164137 33 1 0 0.877842 12.587117 3.489881 34 1 0 0.930476 8.013149 5.323459 35 1 0 -2.212019 8.965315 4.135455 36 1 0 -2.731229 7.072853 8.956075 37 1 0 -1.014824 6.796826 10.485655 38 1 0 0.635258 5.758215 11.983821 39 1 0 3.189873 4.949327 8.616837 40 1 0 1.514963 5.971776 7.109125 41 1 0 1.957074 8.698084 2.405423 42 1 0 0.430825 10.827303 -0.992945 43 1 0 -1.601441 11.471655 0.359181 44 1 0 -0.937895 11.093221 4.816801 45 1 0 -0.267780 10.114801 6.135102 46 1 0 -0.468149 6.498722 3.631728 47 1 0 -2.243994 6.499176 3.635061 48 1 0 -1.360452 7.415304 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909579 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435532 3.911133 5.614118 2.839497 0.000000 6 N 5.901503 5.210511 6.244994 3.094269 1.350156 7 N 7.622780 5.378601 5.668858 4.478054 2.191980 8 N 2.556527 5.269445 7.420397 2.777058 4.368167 9 N 9.351333 12.707421 13.182713 9.039072 10.166447 10 C 7.187361 5.883317 6.222977 4.058812 2.081342 11 C 6.600518 4.068699 5.244370 3.787524 1.347138 12 C 4.086397 3.019577 5.827838 2.423105 1.444258 13 C 4.035705 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717667 3.812071 5.601632 2.954920 5.055369 16 C 1.739097 4.227703 7.165647 2.938621 4.256626 17 C 1.715562 6.333326 9.534108 4.991321 5.910108 18 C 2.544038 6.352753 8.790160 4.090194 5.328090 19 C 8.191613 11.589314 12.279607 8.003518 9.164528 20 C 3.984008 7.639903 9.493462 4.770418 6.039041 21 C 4.701755 8.728529 10.848173 6.091731 7.029856 22 C 6.076025 9.956767 11.648562 6.980426 7.942033 23 C 6.766864 10.229108 11.236551 6.788434 7.994254 24 C 6.296976 9.321820 9.933914 5.631886 7.136025 25 C 4.981519 8.000373 8.992349 4.493149 6.111207 26 C 5.262799 2.376571 3.625742 2.356062 3.029708 27 C 6.423865 3.626120 2.347927 2.645131 3.669793 28 C 7.592986 4.080524 1.342497 4.030981 4.693092 29 C 7.835979 3.617952 2.350964 4.944109 5.172421 30 C 6.920048 2.344263 3.608636 4.795567 4.737573 31 C 5.599680 1.355821 4.067471 3.684480 3.704407 32 H 7.964635 6.958423 6.885662 4.787620 3.123314 33 H 6.800504 3.471067 5.011612 4.268140 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200977 35 H 2.840242 2.287404 6.227320 3.355911 4.121970 36 H 2.450494 7.242865 10.613646 6.055390 6.833749 37 H 4.426247 8.734624 11.373314 6.590917 7.275876 38 H 6.774120 10.818154 12.696047 8.001206 8.788947 39 H 7.122382 9.764958 9.777222 5.820640 7.467493 40 H 4.923667 7.381784 7.984315 3.644887 5.616382 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869628 4.505945 2.593898 5.987967 6.142125 43 H 7.358564 2.554592 4.508891 5.765124 5.469808 44 H 4.161953 2.314435 6.137411 3.360147 2.074142 45 H 3.484491 3.837616 6.773776 2.732959 2.039983 46 H 4.214179 4.653052 5.476691 2.616752 5.173927 47 H 3.468720 4.393656 6.576745 3.938782 5.960585 48 H 4.611237 3.474209 4.883682 3.353696 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417714 6.414124 0.000000 9 N 9.165442 11.236675 7.634363 0.000000 10 C 1.321554 1.358126 5.708943 9.921056 0.000000 11 C 2.204493 1.320416 5.658965 11.327870 2.085245 12 C 2.429163 3.602034 3.377884 10.060013 3.468596 13 C 3.304730 4.413362 2.976943 10.026382 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173102 10.363788 6.782665 16 C 4.688477 6.419888 1.304078 8.895241 5.961913 17 C 5.991113 8.019434 2.306489 7.761470 7.307842 18 C 5.207077 7.343683 1.378452 6.864030 6.510033 19 C 8.227781 10.359712 6.488553 1.162767 9.069232 20 C 5.596135 7.837618 2.462670 5.394484 6.811140 21 C 6.499779 8.758639 3.732144 4.832546 7.670005 22 C 7.229048 9.479595 4.877443 3.510003 8.287629 23 C 7.167871 9.369237 5.090806 2.592461 8.130396 24 C 6.354213 8.509221 4.251784 3.512689 7.318657 25 C 5.518033 7.705767 2.870710 4.835513 6.619347 26 C 4.054987 4.392935 4.434673 11.366150 4.686272 27 C 4.436883 4.494137 5.194002 11.538950 4.815107 28 C 5.530646 5.086085 6.543593 12.854685 5.677279 29 C 6.223363 5.561150 7.216236 13.942405 6.358500 30 C 5.958092 5.475224 6.695392 13.809963 6.260969 31 C 4.942632 4.912751 5.369342 12.587753 5.475562 32 H 2.100226 2.150186 6.322112 9.609702 1.081661 33 H 3.233278 2.147509 6.161330 12.277491 3.145338 34 H 3.209969 4.980004 1.939924 8.177889 4.338835 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857956 8.908135 3.349940 7.715726 8.158537 37 H 6.858470 9.077675 4.072219 5.636126 8.055332 38 H 8.055223 10.287871 5.836288 3.489895 9.081707 39 H 6.624951 8.659539 4.892235 3.495315 7.467056 40 H 5.117269 7.194053 2.523073 5.650477 6.195180 41 H 4.219176 4.538849 4.937979 10.732926 4.603424 42 H 7.173544 6.291082 8.289605 14.944954 7.188432 43 H 6.753643 6.154182 7.454869 14.720711 7.032655 44 H 3.256411 3.964568 4.097182 10.995521 4.117108 45 H 2.506688 4.183898 2.765152 9.239660 3.738893 46 H 5.634497 6.952881 2.992058 9.638435 6.658671 47 H 6.632909 7.925447 3.468265 10.536388 7.740584 48 H 6.093634 6.953548 4.180968 11.328257 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969399 2.523560 1.504088 2.481460 17 C 7.208066 4.788196 4.820249 3.915466 4.674634 18 C 6.664434 4.388023 4.275555 3.671817 4.348053 19 C 10.364834 8.981349 8.941567 8.924032 9.262679 20 C 7.375866 5.370805 5.290337 4.935095 5.478713 21 C 8.362482 6.411700 6.534269 6.147636 6.770244 22 C 9.241446 7.494056 7.602564 7.346155 7.885111 23 C 9.245735 7.690038 7.640428 7.546369 7.933472 24 C 8.361099 6.846770 6.609615 6.600959 6.870154 25 C 7.384959 5.646627 5.353173 5.238644 5.560290 26 C 3.315798 2.517402 1.524938 2.537701 2.999464 27 C 3.722361 3.583840 2.533580 3.623593 3.667084 28 C 4.395222 4.725833 3.809248 4.771639 4.660693 29 C 4.718083 5.085876 4.353233 5.125937 5.099410 30 C 4.397959 4.398237 3.851349 4.424174 4.640328 31 C 3.703086 3.113825 2.564708 3.126884 3.618819 32 H 3.129604 4.454669 5.221578 6.626673 7.632718 33 H 1.081136 2.864009 3.581318 4.878673 5.915724 34 H 4.348753 2.649791 1.923947 2.490864 3.089814 35 H 4.926145 2.741777 2.169480 1.093748 2.155305 36 H 8.127596 5.746491 5.879533 4.951717 5.673781 37 H 8.603198 6.560231 6.823137 6.313148 7.049163 38 H 10.077598 8.354369 8.563935 8.277705 8.864930 39 H 8.611788 7.306276 6.952681 7.077454 7.211580 40 H 6.836907 5.159929 4.636910 4.613517 4.786621 41 H 3.993234 3.821020 2.723372 3.863664 3.820092 42 H 5.551336 6.133884 5.437070 6.177025 6.063771 43 H 5.053272 5.079350 4.700524 5.098660 5.352887 44 H 2.733067 1.091520 2.188689 2.822062 4.231917 45 H 3.303839 1.091503 2.178040 2.727098 4.173355 46 H 6.063200 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309391 6.772738 27 C 4.874934 7.242071 6.561823 10.547113 7.381996 28 C 6.129810 8.534527 7.914648 11.883446 8.762107 29 C 6.579098 8.991443 8.559317 12.931482 9.557758 30 C 5.873346 8.218715 7.969339 12.748239 9.103310 31 C 4.531329 6.856558 6.616185 11.505545 7.773931 32 H 6.741472 7.896113 7.011011 8.851131 7.099587 33 H 5.736691 7.635861 7.223046 11.285531 8.081087 34 H 2.449661 4.201276 3.186523 7.115450 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829308 2.743815 2.729642 4.584178 2.162436 38 H 6.867832 5.072259 4.649486 2.673232 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284264 9.784102 6.917897 42 H 7.643608 10.058285 9.635941 13.949752 10.628322 43 H 6.517763 8.777424 8.669676 13.640836 9.878354 44 H 3.392250 5.150913 5.019930 9.901020 6.141742 45 H 2.548464 3.918961 3.537080 8.146962 4.487901 46 H 2.767502 4.802509 4.192123 8.574537 5.087124 47 H 2.691465 4.483700 4.393809 9.427070 5.577745 48 H 3.436175 5.707914 5.404759 10.243035 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043745 9.087574 9.047079 7.939976 6.727485 27 C 8.712164 9.622845 9.383100 8.162996 7.075864 28 C 10.095540 11.006753 10.743108 9.501243 8.437981 29 C 10.854746 11.865676 11.728573 10.541300 9.396677 30 C 10.334812 11.445423 11.470921 10.378055 9.144914 31 C 8.979962 10.114081 10.200400 9.159566 7.895172 32 H 7.863297 8.312586 8.054124 7.301021 6.793760 33 H 9.097828 10.059932 10.117555 9.212686 8.157592 34 H 5.122248 6.015267 5.862926 4.746626 3.557299 35 H 6.804024 8.074540 8.405270 7.547479 6.171939 36 H 2.933082 4.252951 5.274958 5.285598 4.288885 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265574 9.061633 8.690709 7.419049 6.433200 42 H 11.932238 12.932262 12.766455 11.558654 10.435708 43 H 11.063369 12.226211 12.334883 11.287911 10.022100 44 H 7.104937 8.264807 8.581039 7.804124 6.566938 45 H 5.426170 6.531058 6.836345 6.118643 4.925797 46 H 6.444850 7.430750 7.308471 6.149049 4.919376 47 H 6.777234 7.931293 8.083855 7.116004 5.805109 48 H 7.833633 8.935941 8.936122 7.822019 6.540078 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657094 6.495062 7.264930 7.268814 33 H 3.143992 3.636057 4.050595 4.069356 3.624404 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101715 36 H 7.302310 8.318029 9.605195 10.031170 9.213577 37 H 8.343119 9.152555 10.522700 11.167996 10.523686 38 H 10.065131 10.645795 12.031864 12.861342 12.395037 39 H 8.165843 8.204602 9.489108 10.621749 10.600048 40 H 5.909430 6.141751 7.481182 8.488828 8.328916 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323527 3.655202 4.737283 5.442460 5.225140 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969697 4.928080 0.000000 35 H 2.830114 7.123370 4.804316 3.491883 0.000000 36 H 7.853705 8.695377 8.562230 5.242913 5.204745 37 H 9.145822 8.313585 9.276342 5.649062 6.816206 38 H 11.047829 9.062202 10.901366 7.037919 8.943676 39 H 9.458306 7.363524 9.485094 5.033708 8.086494 40 H 7.138335 6.440856 7.567536 2.774424 5.629777 41 H 3.369232 5.303945 4.179160 3.168276 4.521699 42 H 3.390745 8.052898 4.836579 6.932970 6.062352 43 H 2.135914 8.060541 4.146369 6.558652 4.573268 44 H 2.800121 5.152982 2.699878 3.637906 2.572082 45 H 4.103607 4.586085 3.797630 2.551769 3.016616 46 H 4.248948 7.402227 6.237016 2.666757 3.062500 47 H 4.430937 8.585878 6.843242 3.901289 2.516597 48 H 3.068132 7.892717 5.739308 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315567 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299515 4.958348 4.303132 0.000000 40 H 4.759595 4.299011 4.958040 2.474656 0.000000 41 H 8.217822 8.816865 10.106223 7.358983 5.454633 42 H 11.094029 12.251241 13.933195 11.597882 9.507630 43 H 9.722780 11.168868 13.144522 11.562280 9.247831 44 H 6.042599 7.113427 9.072116 8.320227 6.123762 45 H 4.824927 5.522168 7.348662 6.693018 4.614277 46 H 5.813762 6.882153 8.457146 6.374407 4.037659 47 H 5.373983 6.966354 8.862331 7.533062 5.145583 48 H 6.703994 8.113985 9.926098 8.087179 5.701103 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081198 1.773212 0.000000 46 H 3.496101 6.397841 6.060031 4.768069 4.402619 47 H 4.898589 6.877920 5.989141 4.920127 4.819582 48 H 3.556896 5.136201 4.548392 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718411891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000017 -0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 752. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000198 -0.000000732 -0.000000692 2 9 0.000000099 -0.000000036 -0.000000052 3 9 0.000000838 0.000001209 0.000000439 4 8 0.000000241 0.000000231 0.000000121 5 7 -0.000000341 0.000000253 0.000000184 6 7 -0.000000542 0.000000358 0.000000914 7 7 -0.000000691 0.000000526 0.000000873 8 7 -0.000000028 -0.000000301 -0.000000241 9 7 -0.000000276 -0.000000422 -0.000000050 10 6 -0.000000475 0.000000323 0.000000991 11 6 -0.000000643 0.000000493 0.000000981 12 6 -0.000000271 -0.000000201 0.000000125 13 6 0.000000029 0.000000336 0.000000049 14 6 0.000000201 -0.000000132 -0.000000333 15 6 0.000000603 -0.000000024 -0.000000500 16 6 0.000000083 -0.000000384 -0.000000490 17 6 -0.000000139 -0.000000825 -0.000000685 18 6 -0.000000056 -0.000000668 -0.000000324 19 6 -0.000000418 -0.000000393 -0.000000234 20 6 -0.000000152 -0.000000530 -0.000000390 21 6 -0.000000427 -0.000000741 -0.000000542 22 6 -0.000000280 -0.000000822 -0.000000332 23 6 -0.000000256 -0.000000452 -0.000000224 24 6 -0.000000136 -0.000000175 -0.000000188 25 6 0.000000032 -0.000000310 -0.000000147 26 6 0.000000277 0.000000356 0.000000106 27 6 0.000000439 0.000000702 0.000000280 28 6 0.000000532 0.000000925 0.000000443 29 6 0.000000585 0.000000844 0.000000260 30 6 0.000000374 0.000000517 0.000000175 31 6 0.000000191 0.000000300 0.000000154 32 1 -0.000000677 0.000000548 0.000001144 33 1 -0.000000323 0.000000380 0.000000812 34 1 0.000000129 0.000000121 0.000000042 35 1 0.000000130 -0.000000261 -0.000000368 36 1 -0.000000304 -0.000001116 -0.000000706 37 1 -0.000000561 -0.000000978 -0.000000484 38 1 -0.000000612 -0.000000940 -0.000000359 39 1 0.000000070 0.000000010 -0.000000050 40 1 0.000000145 -0.000000052 -0.000000176 41 1 0.000000485 0.000000781 0.000000287 42 1 0.000000685 0.000001017 0.000000371 43 1 0.000000327 0.000000445 0.000000142 44 1 -0.000000329 -0.000000136 0.000000161 45 1 -0.000000414 -0.000000189 0.000000162 46 1 0.000000663 0.000000145 -0.000000461 47 1 0.000000668 -0.000000174 -0.000000750 48 1 0.000000724 0.000000175 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000049 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 6.82D-12 DEPred=-1.78D-11 R=-3.84D-01 Trust test=-3.84D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.94485547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06689 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 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-0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.952218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976567 6.690077 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435274 4.457243 5 7 0 1.114032 11.201019 5.099612 6 7 0 2.097945 10.929551 5.983435 7 7 0 2.721416 12.601917 4.591108 8 7 0 -0.484286 7.381154 6.490648 9 7 0 3.759684 4.203436 11.983763 10 6 0 3.035315 11.794286 5.636913 11 6 0 1.504534 12.195403 4.278949 12 6 0 -0.112848 10.439032 5.104449 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181127 7.280780 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978826 4.687700 11.271179 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106618 6.377064 10.065286 22 6 0 0.822428 5.801259 10.916238 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265152 5.349561 9.018675 25 6 0 1.326791 5.924736 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302224 1.959865 28 6 0 1.284515 9.731904 0.645656 29 6 0 0.311474 10.509840 0.036799 30 6 0 -0.808048 10.865455 0.782488 31 6 0 -0.913194 10.435049 2.095241 32 1 0 3.978293 11.847481 6.164126 33 1 0 0.877803 12.587141 3.489897 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212015 8.965300 4.135445 36 1 0 -2.731217 7.072877 8.956082 37 1 0 -1.014773 6.796925 10.485664 38 1 0 0.635301 5.758299 11.983832 39 1 0 3.189820 4.949211 8.616823 40 1 0 1.514917 5.971674 7.109111 41 1 0 1.957087 8.698098 2.405428 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601443 11.471645 0.359179 44 1 0 -0.937908 11.093212 4.816800 45 1 0 -0.267785 10.114798 6.135103 46 1 0 -0.468126 6.498717 3.631734 47 1 0 -2.243970 6.499161 3.635056 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435511 3.911129 5.614117 2.839500 0.000000 6 N 5.901489 5.210507 6.244982 3.094266 1.350156 7 N 7.622758 5.378593 5.668859 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368177 9 N 9.351331 12.707425 13.182721 9.039078 10.166473 10 C 7.187344 5.883310 6.222965 4.058813 2.081342 11 C 6.600493 4.068692 5.244381 3.787536 1.347137 12 C 4.086376 3.019576 5.827838 2.423105 1.444259 13 C 4.035697 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717680 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534108 4.991318 5.910092 18 C 2.544038 6.352748 8.790160 4.090193 5.328089 19 C 8.191612 11.589318 12.279614 8.003523 9.164552 20 C 3.984007 7.639900 9.493464 4.770419 6.039048 21 C 4.701756 8.728511 10.848160 6.091714 7.029825 22 C 6.076025 9.956753 11.648552 6.980414 7.942013 23 C 6.766862 10.229110 11.236557 6.788438 7.994274 24 C 6.296973 9.321836 9.933936 5.631910 7.136083 25 C 4.981516 8.000389 8.992370 4.493176 6.111265 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645132 3.669792 28 C 7.592983 4.080524 1.342497 4.030982 4.693090 29 C 7.835974 3.617952 2.350964 4.944110 5.172418 30 C 6.920040 2.344263 3.608636 4.795567 4.737569 31 C 5.599670 1.355821 4.067471 3.684480 3.704403 32 H 7.964622 6.958416 6.885643 4.787619 3.123314 33 H 6.800476 3.471060 5.011638 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200984 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833729 37 H 4.426248 8.734590 11.373287 6.590886 7.275810 38 H 6.774122 10.818132 12.696028 8.001185 8.788906 39 H 7.122379 9.764987 9.777259 5.820679 7.467581 40 H 4.923662 7.381815 7.984354 3.644941 5.616479 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505946 2.593898 5.987968 6.142122 43 H 7.358554 2.554592 4.508891 5.765124 5.469803 44 H 4.161925 2.314434 6.137412 3.360147 2.074141 45 H 3.484468 3.837616 6.773775 2.732958 2.039984 46 H 4.214192 4.653056 5.476698 2.616751 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414137 0.000000 9 N 9.165475 11.236718 7.634362 0.000000 10 C 1.321554 1.358127 5.708957 9.921100 0.000000 11 C 2.204493 1.320416 5.658976 11.327903 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294692 14 C 4.604098 5.899599 2.479498 10.055601 5.724804 15 C 5.738563 6.934631 3.173094 10.363775 6.782664 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991103 8.019419 2.306489 7.761468 7.307832 18 C 5.207080 7.343685 1.378451 6.864029 6.510038 19 C 8.227812 10.359751 6.488553 1.162767 9.069273 20 C 5.596148 7.837631 2.462670 5.394483 6.811156 21 C 6.499750 8.758607 3.732140 4.832547 7.669976 22 C 7.229030 9.479577 4.877439 3.510003 8.287613 23 C 7.167898 9.369269 5.090806 2.592461 8.130430 24 C 6.354284 8.509301 4.251787 3.512689 7.318739 25 C 5.518103 7.705841 2.870714 4.835512 6.619425 26 C 4.054979 4.392934 4.434674 11.366155 4.686265 27 C 4.436872 4.494139 5.194004 11.538956 4.815098 28 C 5.530635 5.086084 6.543594 12.854692 5.677267 29 C 6.223353 5.561145 7.216237 13.942412 6.358489 30 C 5.958083 5.475217 6.695392 13.809969 6.260959 31 C 4.942625 4.912745 5.369342 12.587758 5.475553 32 H 2.100226 2.150186 6.322128 9.609755 1.081661 33 H 3.233278 2.147509 6.161339 12.277521 3.145338 34 H 3.209973 4.980016 1.939928 8.177893 4.338842 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857942 8.908114 3.349940 7.715720 8.158522 37 H 6.858402 9.077601 4.072210 5.636127 8.055261 38 H 8.055181 10.287826 5.836283 3.489896 9.081663 39 H 6.625058 8.659660 4.892241 3.495313 7.467181 40 H 5.117383 7.194171 2.523082 5.650477 6.195303 41 H 4.219166 4.538854 4.937982 10.732933 4.603417 42 H 7.173533 6.291077 8.289605 14.944961 7.188419 43 H 6.753636 6.154173 7.454869 14.720717 7.032645 44 H 3.256413 3.964565 4.097184 10.995533 4.117109 45 H 2.506692 4.183898 2.765157 9.239672 3.738896 46 H 5.634493 6.952887 2.992047 9.638417 6.658671 47 H 6.632909 7.925449 3.468257 10.536372 7.740584 48 H 6.093629 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208047 4.788179 4.820242 3.915466 4.674641 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364864 8.981360 8.941572 8.924030 9.262666 20 C 7.375875 5.370805 5.290337 4.935094 5.478707 21 C 8.362450 6.411671 6.534252 6.147629 6.770245 22 C 9.241425 7.494036 7.602552 7.346150 7.885108 23 C 9.245759 7.690047 7.640433 7.546368 7.933461 24 C 8.361165 6.846807 6.609636 6.600961 6.870135 25 C 7.385022 5.646665 5.353196 5.238648 5.560271 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667086 28 C 4.395231 4.725833 3.809248 4.771639 4.660696 29 C 4.718088 5.085876 4.353233 5.125937 5.099413 30 C 4.397959 4.398237 3.851348 4.424173 4.640331 31 C 3.703085 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454669 5.221575 6.626674 7.632714 33 H 1.081136 2.864008 3.581326 4.878676 5.915734 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127572 5.746471 5.879526 4.951718 5.673791 37 H 8.603126 6.560174 6.823103 6.313137 7.049169 38 H 10.077554 8.354334 8.563914 8.277698 8.864932 39 H 8.611889 7.306335 6.952716 7.077460 7.211555 40 H 6.837011 5.159997 4.636955 4.613524 4.786592 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551340 6.133884 5.437069 6.177025 6.063774 43 H 5.053268 5.079349 4.700523 5.098658 5.352889 44 H 2.733062 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873343 8.218709 7.969336 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741476 7.896106 7.011019 8.851180 7.099606 33 H 5.736689 7.635840 7.223042 11.285558 8.081093 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058281 9.635940 13.949758 10.628322 43 H 6.517759 8.777415 8.669672 13.640840 9.878353 44 H 3.392243 5.150891 5.019922 9.901030 6.141740 45 H 2.548461 3.918942 3.537074 8.146972 4.487901 46 H 2.767501 4.802515 4.192120 8.574519 5.087115 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047082 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979945 10.114068 10.200404 9.159585 7.895191 32 H 7.863269 8.312572 8.054165 7.301114 6.793845 33 H 9.097796 10.059911 10.117576 9.212746 8.157648 34 H 5.122233 6.015256 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274952 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932223 12.932251 12.766459 11.558673 10.435727 43 H 11.063352 12.226198 12.334885 11.287928 10.022117 44 H 7.104906 8.264786 8.581046 7.804157 6.566971 45 H 5.426138 6.531037 6.836354 6.118680 4.925837 46 H 6.444849 7.430745 7.308455 6.149024 4.919351 47 H 6.777244 7.931297 8.083842 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657080 6.495045 7.264914 7.268801 33 H 3.144006 3.636080 4.050618 4.069372 3.624412 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343087 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031844 12.861322 12.395015 39 H 8.165878 8.204639 9.489144 10.621783 10.600080 40 H 5.909470 6.141793 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323532 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436906 4.969703 4.928095 0.000000 35 H 2.830112 7.123371 4.804315 3.491885 0.000000 36 H 7.853697 8.695365 8.562203 5.242910 5.204745 37 H 9.145789 8.313514 9.276271 5.649033 6.816195 38 H 11.047808 9.062158 10.901322 7.037900 8.943670 39 H 9.458338 7.363664 9.485187 5.033743 8.086503 40 H 7.138369 6.440987 7.567630 2.774480 5.629787 41 H 3.369232 5.303932 4.179185 3.168277 4.521699 42 H 3.390745 8.052880 4.836596 6.932971 6.062349 43 H 2.135914 8.060528 4.146370 6.558652 4.573265 44 H 2.800121 5.152983 2.699871 3.637907 2.572082 45 H 4.103608 4.586089 3.797626 2.551770 3.016621 46 H 4.248954 7.402224 6.237031 2.666750 3.062500 47 H 4.430938 8.585877 6.843248 3.901286 2.516596 48 H 3.068137 7.892709 5.739320 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299502 4.958348 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454680 42 H 11.094025 12.251211 13.933174 11.597916 9.507665 43 H 9.722772 11.168835 13.144501 11.562311 9.247862 44 H 6.042575 7.113368 9.072079 8.320280 6.123821 45 H 4.824905 5.522106 7.348625 6.693075 4.614346 46 H 5.813770 6.882159 8.457145 6.374374 4.037620 47 H 5.374000 6.966378 8.862344 7.533022 5.145535 48 H 6.704003 8.113989 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496107 6.397848 6.060036 4.768067 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716389491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000018 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3136 2921. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 0.000000019 -0.000000833 -0.000000612 2 9 0.000000002 0.000000020 -0.000000048 3 9 0.000000740 0.000001235 0.000000508 4 8 0.000000112 0.000000353 0.000000112 5 7 -0.000000525 0.000000201 0.000000863 6 7 -0.000000521 0.000000057 0.000000421 7 7 -0.000000528 0.000000582 0.000001229 8 7 0.000000106 -0.000000318 -0.000000408 9 7 -0.000000371 -0.000000392 -0.000000113 10 6 -0.000000684 0.000000655 0.000000919 11 6 -0.000000254 0.000000246 0.000000570 12 6 -0.000000293 0.000000175 0.000000332 13 6 0.000000169 -0.000000079 -0.000000007 14 6 0.000000233 -0.000000111 -0.000000280 15 6 0.000000571 0.000000044 -0.000000520 16 6 -0.000000033 -0.000000339 -0.000000374 17 6 -0.000000321 -0.000000877 -0.000000551 18 6 -0.000000191 -0.000000497 -0.000000471 19 6 -0.000000210 -0.000000449 -0.000000080 20 6 -0.000000177 -0.000000553 -0.000000345 21 6 -0.000000400 -0.000000826 -0.000000297 22 6 -0.000000587 -0.000000707 -0.000000338 23 6 -0.000000215 -0.000000506 -0.000000214 24 6 0.000000046 -0.000000231 -0.000000152 25 6 -0.000000023 -0.000000184 -0.000000310 26 6 0.000000256 0.000000409 0.000000118 27 6 0.000000431 0.000000700 0.000000274 28 6 0.000000676 0.000000896 0.000000283 29 6 0.000000540 0.000000844 0.000000335 30 6 0.000000360 0.000000529 0.000000182 31 6 0.000000299 0.000000269 0.000000051 32 1 -0.000000761 0.000000533 0.000001125 33 1 -0.000000439 0.000000410 0.000000663 34 1 0.000000110 0.000000134 -0.000000003 35 1 0.000000177 -0.000000256 -0.000000351 36 1 -0.000000354 -0.000001070 -0.000000782 37 1 -0.000000527 -0.000001054 -0.000000508 38 1 -0.000000617 -0.000000969 -0.000000380 39 1 0.000000131 0.000000023 -0.000000096 40 1 0.000000200 -0.000000043 -0.000000221 41 1 0.000000489 0.000000754 0.000000311 42 1 0.000000681 0.000001025 0.000000369 43 1 0.000000346 0.000000450 0.000000113 44 1 -0.000000357 -0.000000131 0.000000208 45 1 -0.000000387 -0.000000236 0.000000144 46 1 0.000000685 0.000000132 -0.000000441 47 1 0.000000683 -0.000000179 -0.000000755 48 1 0.000000712 0.000000164 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000487 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 0.000000043 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -3.14D-11 DEPred=-1.95D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.48445352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00268 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 -0.00410 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0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000025 0.000004 NO Predicted change in Energy=-1.115901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976556 6.690076 2 9 0 -2.017276 10.804808 2.789889 3 9 0 2.371010 9.380270 -0.060161 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114043 11.201011 5.099611 6 7 0 2.097952 10.929541 5.983438 7 7 0 2.721438 12.601896 4.591105 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759695 4.203460 11.983766 10 6 0 3.035327 11.794269 5.636915 11 6 0 1.504556 12.195385 4.278942 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355693 7.109375 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280767 8.049667 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978834 4.687720 11.271182 20 6 0 0.126609 6.441838 8.683644 21 6 0 -0.106638 6.377028 10.065282 22 6 0 0.822411 5.801229 10.916234 23 6 0 2.016674 5.281578 10.396191 24 6 0 2.265174 5.349612 9.018681 25 6 0 1.326810 5.924780 8.175839 26 6 0 0.059174 9.650888 2.719801 27 6 0 1.176784 9.302217 1.959863 28 6 0 1.284509 9.731897 0.645653 29 6 0 0.311470 10.509839 0.036799 30 6 0 -0.808048 10.865459 0.782489 31 6 0 -0.913194 10.435053 2.095242 32 1 0 3.978303 11.847460 6.164133 33 1 0 0.877831 12.587123 3.489884 34 1 0 0.930478 8.013148 5.323459 35 1 0 -2.212018 8.965311 4.135452 36 1 0 -2.731226 7.072858 8.956077 37 1 0 -1.014810 6.796854 10.485658 38 1 0 0.635270 5.758239 11.983825 39 1 0 3.189858 4.949295 8.616833 40 1 0 1.514950 5.971747 7.109121 41 1 0 1.957078 8.698088 2.405424 42 1 0 0.430827 10.827306 -0.992944 43 1 0 -1.601441 11.471653 0.359182 44 1 0 -0.937898 11.093218 4.816802 45 1 0 -0.267780 10.114799 6.135103 46 1 0 -0.468143 6.498720 3.631730 47 1 0 -2.243988 6.499172 3.635059 48 1 0 -1.360445 7.415300 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435527 3.911132 5.614117 2.839498 0.000000 6 N 5.901500 5.210510 6.244989 3.094268 1.350156 7 N 7.622775 5.378598 5.668857 4.478058 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368170 9 N 9.351332 12.707422 13.182715 9.039073 10.166453 10 C 7.187357 5.883315 6.222972 4.058813 2.081342 11 C 6.600511 4.068696 5.244371 3.787528 1.347138 12 C 4.086391 3.019577 5.827838 2.423105 1.444258 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717670 3.812072 5.601633 2.954919 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256626 17 C 1.715562 6.333323 9.534109 4.991321 5.910104 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589315 12.279609 8.003519 9.164534 20 C 3.984008 7.639902 9.493463 4.770418 6.039043 21 C 4.701755 8.728523 10.848170 6.091726 7.029847 22 C 6.076025 9.956763 11.648559 6.980423 7.942027 23 C 6.766864 10.229108 11.236553 6.788435 7.994259 24 C 6.296975 9.321824 9.933921 5.631892 7.136041 25 C 4.981518 8.000377 8.992355 4.493157 6.111223 26 C 5.262797 2.376571 3.625742 2.356061 3.029707 27 C 6.423864 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030981 4.693090 29 C 7.835978 3.617952 2.350964 4.944109 5.172419 30 C 6.920046 2.344263 3.608636 4.795567 4.737571 31 C 5.599678 1.355821 4.067471 3.684480 3.704405 32 H 7.964633 6.958421 6.885655 4.787621 3.123314 33 H 6.800496 3.471063 5.011618 4.268144 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613647 6.055389 6.833744 37 H 4.426247 8.734614 11.373306 6.590909 7.275858 38 H 6.774121 10.818147 12.696042 8.001200 8.788935 39 H 7.122381 9.764966 9.777232 5.820651 7.467517 40 H 4.923666 7.381793 7.984326 3.644902 5.616409 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505945 2.593898 5.987967 6.142123 43 H 7.358562 2.554592 4.508891 5.765124 5.469806 44 H 4.161945 2.314436 6.137412 3.360147 2.074142 45 H 3.484486 3.837617 6.773775 2.732958 2.039983 46 H 4.214182 4.653053 5.476693 2.616752 5.173927 47 H 3.468726 4.393656 6.576745 3.938782 5.960585 48 H 4.611240 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414128 0.000000 9 N 9.165451 11.236687 7.634363 0.000000 10 C 1.321554 1.358126 5.708948 9.921068 0.000000 11 C 2.204493 1.320416 5.658968 11.327879 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468596 13 C 3.304729 4.413363 2.976943 10.026383 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738565 6.934629 3.173100 10.363785 6.782665 16 C 4.688478 6.419889 1.304078 8.895240 5.961914 17 C 5.991112 8.019431 2.306489 7.761470 7.307841 18 C 5.207079 7.343684 1.378452 6.864030 6.510036 19 C 8.227789 10.359723 6.488553 1.162767 9.069244 20 C 5.596139 7.837622 2.462670 5.394484 6.811146 21 C 6.499772 8.758630 3.732143 4.832547 7.669998 22 C 7.229043 9.479591 4.877442 3.510003 8.287625 23 C 7.167878 9.369246 5.090806 2.592461 8.130406 24 C 6.354233 8.509244 4.251785 3.512689 7.318680 25 C 5.518053 7.705788 2.870711 4.835513 6.619370 26 C 4.054984 4.392935 4.434673 11.366151 4.686270 27 C 4.436878 4.494137 5.194003 11.538951 4.815103 28 C 5.530641 5.086084 6.543593 12.854687 5.677274 29 C 6.223358 5.561147 7.216237 13.942407 6.358496 30 C 5.958088 5.475221 6.695392 13.809964 6.260965 31 C 4.942629 4.912748 5.369342 12.587754 5.475558 32 H 2.100226 2.150186 6.322118 9.609717 1.081661 33 H 3.233278 2.147509 6.161332 12.277498 3.145338 34 H 3.209971 4.980009 1.939926 8.177890 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857954 8.908130 3.349940 7.715725 8.158535 37 H 6.858452 9.077655 4.072216 5.636126 8.055313 38 H 8.055212 10.287859 5.836287 3.489895 9.081695 39 H 6.624981 8.659573 4.892237 3.495314 7.467092 40 H 5.117301 7.194087 2.523075 5.650477 6.195216 41 H 4.219172 4.538850 4.937980 10.732928 4.603422 42 H 7.173539 6.291079 8.289605 14.944956 7.188427 43 H 6.753640 6.154178 7.454869 14.720713 7.032651 44 H 3.256411 3.964567 4.097182 10.995523 4.117108 45 H 2.506689 4.183898 2.765153 9.239661 3.738894 46 H 5.634496 6.952883 2.992055 9.638431 6.658672 47 H 6.632909 7.925447 3.468263 10.536385 7.740584 48 H 6.093633 6.953548 4.180966 11.328254 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788192 4.820247 3.915466 4.674636 18 C 6.664434 4.388021 4.275554 3.671817 4.348053 19 C 10.364842 8.981351 8.941568 8.924031 9.262676 20 C 7.375869 5.370804 5.290337 4.935095 5.478712 21 C 8.362473 6.411691 6.534264 6.147634 6.770245 22 C 9.241440 7.494049 7.602560 7.346154 7.885111 23 C 9.245741 7.690040 7.640429 7.546369 7.933470 24 C 8.361118 6.846779 6.609621 6.600960 6.870150 25 C 7.384977 5.646637 5.353179 5.238645 5.560285 26 C 3.315798 2.517402 1.524938 2.537701 2.999464 27 C 3.722363 3.583840 2.533580 3.623594 3.667085 28 C 4.395223 4.725833 3.809248 4.771639 4.660694 29 C 4.718083 5.085876 4.353233 5.125937 5.099411 30 C 4.397957 4.398237 3.851349 4.424174 4.640330 31 C 3.703084 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581319 4.878673 5.915726 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127590 5.746485 5.879532 4.951717 5.673784 37 H 8.603178 6.560215 6.823127 6.313145 7.049165 38 H 10.077585 8.354359 8.563929 8.277703 8.864931 39 H 8.611816 7.306292 6.952691 7.077456 7.211573 40 H 6.836936 5.159948 4.636923 4.613519 4.786613 41 H 3.993236 3.821020 2.723372 3.863664 3.820092 42 H 5.551335 6.133884 5.437070 6.177025 6.063773 43 H 5.053269 5.079350 4.700524 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534527 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856556 6.616185 11.505546 7.773930 32 H 6.741475 7.896113 7.011015 8.851145 7.099594 33 H 5.736690 7.635856 7.223044 11.285538 8.081089 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058285 9.635941 13.949754 10.628322 43 H 6.517762 8.777422 8.669675 13.640837 9.878354 44 H 3.392248 5.150906 5.019927 9.901021 6.141741 45 H 2.548464 3.918956 3.537078 8.146963 4.487900 46 H 2.767501 4.802510 4.192122 8.574532 5.087122 47 H 2.691465 4.483704 4.393809 9.427067 5.577744 48 H 3.436175 5.707916 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087570 9.047080 7.939982 6.727491 27 C 8.712160 9.622842 9.383101 8.163002 7.075871 28 C 10.095536 11.006749 10.743110 9.501249 8.437987 29 C 10.854742 11.865673 11.728574 10.541305 9.396683 30 C 10.334807 11.445419 11.470922 10.378060 9.144919 31 C 8.979957 10.114077 10.200401 9.159571 7.895178 32 H 7.863291 8.312583 8.054137 7.301048 6.793785 33 H 9.097819 10.059926 10.117560 9.212702 8.157607 34 H 5.122244 6.015264 5.862927 4.746632 3.557307 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274957 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061630 8.690710 7.419055 6.433207 42 H 11.932234 12.932259 12.766456 11.558659 10.435713 43 H 11.063364 12.226207 12.334883 11.287916 10.022105 44 H 7.104927 8.264800 8.581039 7.804132 6.566946 45 H 5.426160 6.531051 6.836346 6.118651 4.925807 46 H 6.444850 7.430749 7.308467 6.149042 4.919369 47 H 6.777238 7.931295 8.083853 7.115997 5.805101 48 H 7.833633 8.935940 8.936119 7.822014 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495056 7.264924 7.268809 33 H 3.143994 3.636062 4.050599 4.069358 3.624404 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343110 9.152547 10.522692 11.167987 10.523677 38 H 10.065125 10.645789 12.031858 12.861336 12.395031 39 H 8.165853 8.204612 9.489118 10.621759 10.600057 40 H 5.909441 6.141763 7.481193 8.488839 8.328926 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930583 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517478 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436906 4.969700 4.928084 0.000000 35 H 2.830113 7.123371 4.804315 3.491884 0.000000 36 H 7.853702 8.695376 8.562223 5.242912 5.204745 37 H 9.145813 8.313566 9.276322 5.649054 6.816203 38 H 11.047823 9.062191 10.901353 7.037914 8.943674 39 H 9.458315 7.363564 9.485119 5.033717 8.086496 40 H 7.138344 6.440894 7.567562 2.774440 5.629780 41 H 3.369232 5.303941 4.179165 3.168276 4.521699 42 H 3.390745 8.052891 4.836582 6.932970 6.062351 43 H 2.135914 8.060536 4.146367 6.558652 4.573267 44 H 2.800121 5.152982 2.699876 3.637906 2.572082 45 H 4.103608 4.586085 3.797629 2.551769 3.016619 46 H 4.248950 7.402228 6.237019 2.666755 3.062500 47 H 4.430937 8.585878 6.843243 3.901288 2.516596 48 H 3.068134 7.892715 5.739310 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315573 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816857 10.106218 7.358994 5.454647 42 H 11.094029 12.251233 13.933189 11.597891 9.507640 43 H 9.722778 11.168858 13.144516 11.562288 9.247840 44 H 6.042591 7.113409 9.072104 8.320240 6.123778 45 H 4.824921 5.522150 7.348650 6.693032 4.614295 46 H 5.813764 6.882155 8.457146 6.374398 4.037649 47 H 5.373988 6.966361 8.862335 7.533052 5.145570 48 H 6.703996 8.113986 9.926098 8.087173 5.701097 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402619 47 H 4.898590 6.877921 5.989141 4.920127 4.819583 48 H 3.556896 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718017491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2372 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000170 -0.000000742 -0.000000656 2 9 0.000000079 -0.000000027 -0.000000040 3 9 0.000000815 0.000001214 0.000000458 4 8 0.000000263 0.000000250 0.000000098 5 7 -0.000000357 0.000000151 0.000000191 6 7 -0.000000528 0.000000369 0.000000969 7 7 -0.000000633 0.000000410 0.000000910 8 7 0.000000037 -0.000000321 -0.000000229 9 7 -0.000000315 -0.000000400 -0.000000084 10 6 -0.000000491 0.000000420 0.000000927 11 6 -0.000000612 0.000000626 0.000000989 12 6 -0.000000267 -0.000000186 0.000000109 13 6 0.000000024 0.000000238 0.000000061 14 6 0.000000215 -0.000000139 -0.000000340 15 6 0.000000589 -0.000000012 -0.000000498 16 6 0.000000027 -0.000000379 -0.000000463 17 6 -0.000000127 -0.000000823 -0.000000702 18 6 -0.000000097 -0.000000662 -0.000000309 19 6 -0.000000121 -0.000000574 0.000000035 20 6 -0.000000155 -0.000000527 -0.000000392 21 6 -0.000000441 -0.000000728 -0.000000601 22 6 -0.000000530 -0.000000700 -0.000000262 23 6 -0.000000333 -0.000000407 -0.000000302 24 6 -0.000000083 -0.000000174 -0.000000407 25 6 -0.000000068 -0.000000246 -0.000000177 26 6 0.000000261 0.000000365 0.000000130 27 6 0.000000472 0.000000697 0.000000255 28 6 0.000000546 0.000000936 0.000000400 29 6 0.000000586 0.000000833 0.000000283 30 6 0.000000385 0.000000518 0.000000161 31 6 0.000000173 0.000000318 0.000000120 32 1 -0.000000693 0.000000532 0.000001145 33 1 -0.000000361 0.000000392 0.000000785 34 1 0.000000107 0.000000122 0.000000056 35 1 0.000000127 -0.000000246 -0.000000370 36 1 -0.000000307 -0.000001098 -0.000000735 37 1 -0.000000528 -0.000000996 -0.000000475 38 1 -0.000000586 -0.000000952 -0.000000310 39 1 0.000000126 -0.000000028 -0.000000049 40 1 0.000000165 -0.000000074 -0.000000166 41 1 0.000000489 0.000000772 0.000000297 42 1 0.000000683 0.000001016 0.000000379 43 1 0.000000331 0.000000442 0.000000140 44 1 -0.000000353 -0.000000121 0.000000162 45 1 -0.000000409 -0.000000206 0.000000166 46 1 0.000000674 0.000000141 -0.000000456 47 1 0.000000671 -0.000000173 -0.000000751 48 1 0.000000722 0.000000178 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000057 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.27D-12 DEPred=-1.12D-11 R= 2.04D-01 Trust test= 2.04D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-6.79268557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -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 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.538164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976573 6.690078 2 9 0 -2.017280 10.804793 2.789884 3 9 0 2.371026 9.380291 -0.060153 4 8 0 1.086118 8.435276 4.457244 5 7 0 1.114026 11.201022 5.099613 6 7 0 2.097941 10.929557 5.983435 7 7 0 2.721404 12.601928 4.591111 8 7 0 -0.484285 7.381150 6.490646 9 7 0 3.759680 4.203425 11.983762 10 6 0 3.035307 11.794296 5.636914 11 6 0 1.504524 12.195410 4.278953 12 6 0 -0.112852 10.439031 5.104449 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348766 8.336824 4.372329 15 6 0 -1.355670 7.109362 3.451678 16 6 0 -1.468503 7.891448 5.803966 17 6 0 -2.181124 7.280787 8.049671 18 6 0 -0.860602 7.035206 7.770817 19 6 0 2.978823 4.687691 11.271178 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106607 6.377086 10.065288 22 6 0 0.822438 5.801278 10.916240 23 6 0 2.016667 5.281559 10.396188 24 6 0 2.265139 5.349532 9.018670 25 6 0 1.326780 5.924710 8.175828 26 6 0 0.059179 9.650889 2.719801 27 6 0 1.176794 9.302228 1.959867 28 6 0 1.284520 9.731909 0.645658 29 6 0 0.311476 10.509842 0.036800 30 6 0 -0.808047 10.865453 0.782487 31 6 0 -0.913194 10.435046 2.095240 32 1 0 3.978285 11.847492 6.164127 33 1 0 0.877790 12.587148 3.489902 34 1 0 0.930485 8.013151 5.323460 35 1 0 -2.212013 8.965294 4.135442 36 1 0 -2.731212 7.072887 8.956085 37 1 0 -1.014751 6.796967 10.485668 38 1 0 0.635320 5.758336 11.983837 39 1 0 3.189798 4.949162 8.616816 40 1 0 1.514897 5.971632 7.109104 41 1 0 1.957092 8.698105 2.405431 42 1 0 0.430834 10.827310 -0.992942 43 1 0 -1.601444 11.471641 0.359178 44 1 0 -0.937913 11.093209 4.816800 45 1 0 -0.267788 10.114797 6.135103 46 1 0 -0.468117 6.498714 3.631736 47 1 0 -2.243962 6.499154 3.635054 48 1 0 -1.360416 7.415285 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909560 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435502 3.911128 5.614116 2.839501 0.000000 6 N 5.901481 5.210506 6.244978 3.094265 1.350156 7 N 7.622749 5.378591 5.668859 4.478066 2.191980 8 N 2.556528 5.269445 7.420400 2.777061 4.368180 9 N 9.351331 12.707428 13.182723 9.039080 10.166482 10 C 7.187336 5.883309 6.222962 4.058814 2.081342 11 C 6.600483 4.068691 5.244383 3.787540 1.347137 12 C 4.086367 3.019576 5.827838 2.423105 1.444259 13 C 4.035693 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846807 15 C 3.717686 3.812074 5.601636 2.954917 5.055370 16 C 1.739097 4.227697 7.165649 2.938621 4.256624 17 C 1.715563 6.333311 9.534108 4.991317 5.910084 18 C 2.544037 6.352746 8.790161 4.090193 5.328087 19 C 8.191612 11.589320 12.279616 8.003526 9.164560 20 C 3.984007 7.639900 9.493465 4.770419 6.039049 21 C 4.701756 8.728504 10.848154 6.091707 7.029810 22 C 6.076025 9.956748 11.648547 6.980408 7.942003 23 C 6.766862 10.229111 11.236558 6.788439 7.994280 24 C 6.296972 9.321843 9.933944 5.631919 7.136105 25 C 4.981515 8.000397 8.992378 4.493186 6.111287 26 C 5.262790 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592982 4.080524 1.342497 4.030982 4.693089 29 C 7.835972 3.617952 2.350964 4.944110 5.172416 30 C 6.920037 2.344263 3.608636 4.795567 4.737568 31 C 5.599667 1.355821 4.067471 3.684480 3.704402 32 H 7.964615 6.958415 6.885638 4.787619 3.123314 33 H 6.800466 3.471059 5.011644 4.268161 2.137364 34 H 4.126050 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287401 6.227317 3.355912 4.121971 36 H 2.450496 7.242849 10.613646 6.055384 6.833720 37 H 4.426249 8.734576 11.373275 6.590872 7.275780 38 H 6.774123 10.818123 12.696019 8.001176 8.788886 39 H 7.122377 9.764999 9.777273 5.820695 7.467616 40 H 4.923660 7.381828 7.984369 3.644963 5.616518 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869622 4.505946 2.593898 5.987968 6.142120 43 H 7.358550 2.554592 4.508891 5.765124 5.469803 44 H 4.161914 2.314434 6.137412 3.360147 2.074141 45 H 3.484458 3.837617 6.773775 2.732958 2.039984 46 H 4.214197 4.653057 5.476701 2.616750 5.173929 47 H 3.468751 4.393657 6.576748 3.938781 5.960585 48 H 4.611255 3.474216 4.883682 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165487 11.236732 7.634363 0.000000 10 C 1.321554 1.358127 5.708962 9.921115 0.000000 11 C 2.204493 1.320416 5.658980 11.327914 2.085245 12 C 2.429163 3.602034 3.377891 10.060032 3.468597 13 C 3.304727 4.413365 2.976946 10.026390 4.294692 14 C 4.604098 5.899599 2.479498 10.055601 5.724804 15 C 5.738563 6.934632 3.173091 10.363770 6.782664 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991097 8.019412 2.306489 7.761468 7.307825 18 C 5.207080 7.343684 1.378451 6.864030 6.510037 19 C 8.227823 10.359764 6.488553 1.162767 9.069286 20 C 5.596151 7.837634 2.462670 5.394483 6.811160 21 C 6.499734 8.758591 3.732138 4.832548 7.669960 22 C 7.229019 9.479566 4.877438 3.510004 8.287601 23 C 7.167906 9.369279 5.090806 2.592462 8.130441 24 C 6.354312 8.509330 4.251789 3.512689 7.318771 25 C 5.518130 7.705868 2.870716 4.835513 6.619455 26 C 4.054978 4.392934 4.434675 11.366158 4.686264 27 C 4.436869 4.494139 5.194005 11.538958 4.815095 28 C 5.530631 5.086084 6.543595 12.854694 5.677264 29 C 6.223350 5.561144 7.216237 13.942414 6.358486 30 C 5.958081 5.475216 6.695392 13.809971 6.260956 31 C 4.942624 4.912744 5.369343 12.587761 5.475552 32 H 2.100226 2.150186 6.322133 9.609771 1.081661 33 H 3.233278 2.147509 6.161342 12.277531 3.145338 34 H 3.209975 4.980020 1.939929 8.177896 4.338845 35 H 5.084202 6.145840 3.322882 10.951377 6.147523 36 H 6.857934 8.908104 3.349940 7.715719 8.158513 37 H 6.858371 9.077567 4.072206 5.636129 8.055227 38 H 8.055160 10.287803 5.836281 3.489896 9.081640 39 H 6.625101 8.659706 4.892243 3.495313 7.467231 40 H 5.117430 7.194218 2.523085 5.650477 6.195353 41 H 4.219162 4.538856 4.937983 10.732935 4.603415 42 H 7.173530 6.291076 8.289605 14.944963 7.188416 43 H 6.753634 6.154171 7.454869 14.720719 7.032642 44 H 3.256413 3.964565 4.097185 10.995538 4.117109 45 H 2.506693 4.183898 2.765160 9.239677 3.738896 46 H 5.634493 6.952889 2.992043 9.638411 6.658671 47 H 6.632909 7.925450 3.468254 10.536367 7.740584 48 H 6.093627 6.953549 4.180958 11.328238 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381314 1.554404 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523558 1.504088 2.481461 17 C 7.208040 4.788172 4.820239 3.915466 4.674645 18 C 6.664431 4.388015 4.275552 3.671816 4.348051 19 C 10.364874 8.981365 8.941574 8.924030 9.262662 20 C 7.375877 5.370805 5.290337 4.935094 5.478705 21 C 8.362435 6.411659 6.534245 6.147627 6.770246 22 C 9.241415 7.494027 7.602546 7.346148 7.885108 23 C 9.245767 7.690051 7.640434 7.546368 7.933457 24 C 8.361190 6.846822 6.609645 6.600963 6.870128 25 C 7.385046 5.646681 5.353206 5.238649 5.560264 26 C 3.315804 2.517401 1.524938 2.537701 2.999467 27 C 3.722374 3.583840 2.533580 3.623594 3.667088 28 C 4.395233 4.725832 3.809248 4.771639 4.660697 29 C 4.718088 5.085876 4.353233 5.125937 5.099415 30 C 4.397959 4.398237 3.851348 4.424173 4.640333 31 C 3.703085 3.113824 2.564707 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626674 7.632714 33 H 1.081136 2.864008 3.581329 4.878677 5.915737 34 H 4.348770 2.649795 1.923949 2.490864 3.089807 35 H 4.926144 2.741780 2.169481 1.093748 2.155305 36 H 8.127562 5.746463 5.879523 4.951718 5.673795 37 H 8.603095 6.560150 6.823089 6.313132 7.049173 38 H 10.077533 8.354319 8.563905 8.277696 8.864933 39 H 8.611928 7.306359 6.952731 7.077463 7.211545 40 H 6.837052 5.160026 4.636973 4.613528 4.786580 41 H 3.993250 3.821020 2.723372 3.863665 3.820094 42 H 5.551341 6.133884 5.437069 6.177025 6.063776 43 H 5.053268 5.079349 4.700523 5.098658 5.352891 44 H 2.733061 1.091520 2.188688 2.822058 4.231916 45 H 3.303836 1.091504 2.178040 2.727100 4.173355 46 H 6.063212 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714168 3.515363 2.173011 1.093181 48 H 5.880302 4.242538 2.829616 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453808 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248508 5.761992 10.309399 6.772738 27 C 4.874935 7.242068 6.561822 10.547122 7.381998 28 C 6.129810 8.534524 7.914648 11.883454 8.762108 29 C 6.579097 8.991438 8.559315 12.931490 9.557758 30 C 5.873343 8.218706 7.969335 12.748246 9.103310 31 C 4.531325 6.856548 6.616181 11.505552 7.773930 32 H 6.741476 7.896100 7.011019 8.851195 7.099611 33 H 5.736688 7.635831 7.223040 11.285567 8.081094 34 H 2.449662 4.201273 3.186522 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939321 37 H 4.829298 2.743827 2.729641 4.584180 2.162435 38 H 6.867827 5.072265 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032260 2.685526 4.595046 2.151185 41 H 4.892385 7.140803 6.284266 9.784111 6.917901 42 H 7.643607 10.058280 9.635940 13.949760 10.628322 43 H 6.517758 8.777413 8.669671 13.640842 9.878352 44 H 3.392240 5.150882 5.019918 9.901034 6.141739 45 H 2.548460 3.918933 3.537071 8.146977 4.487901 46 H 2.767501 4.802518 4.192119 8.574514 5.087111 47 H 2.691467 4.483720 4.393810 9.427050 5.577738 48 H 3.436176 5.707924 5.404756 10.243017 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043721 9.087556 9.047084 7.940005 6.727515 27 C 8.712142 9.622829 9.383106 8.163026 7.075895 28 C 10.095519 11.006736 10.743114 9.501272 8.438010 29 C 10.854724 11.865660 11.728578 10.541328 9.396705 30 C 10.334789 11.445405 11.470926 10.378081 9.144940 31 C 8.979938 10.114063 10.200405 9.159592 7.895199 32 H 7.863253 8.312560 8.054178 7.301148 6.793877 33 H 9.097781 10.059901 10.117582 9.212768 8.157670 34 H 5.122226 6.015251 5.862931 4.746656 3.557336 35 H 6.804016 8.074535 8.405272 7.547486 6.171947 36 H 2.933091 4.252955 5.274951 5.285583 4.288871 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148054 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061618 8.690716 7.419081 6.433234 42 H 11.932217 12.932246 12.766461 11.558681 10.435734 43 H 11.063345 12.226193 12.334887 11.287936 10.022124 44 H 7.104894 8.264777 8.581049 7.804170 6.566984 45 H 5.426124 6.531027 6.836357 6.118695 4.925854 46 H 6.444849 7.430744 7.308450 6.149014 4.919341 47 H 6.777249 7.931300 8.083838 7.115964 5.805068 48 H 7.833632 8.935935 8.936106 7.821994 6.540055 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264910 7.268798 33 H 3.144010 3.636085 4.050623 4.069376 3.624414 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999203 5.054947 4.101711 36 H 7.302302 8.318025 9.605192 10.031165 9.213568 37 H 8.343074 9.152513 10.522658 11.167952 10.523641 38 H 10.065101 10.645766 12.031835 12.861313 12.395007 39 H 8.165892 8.204653 9.489158 10.621797 10.600093 40 H 5.909486 6.141810 7.481237 8.488879 8.328964 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323533 3.655211 4.737293 5.442470 5.225149 47 H 4.009436 4.729169 5.642462 5.963498 5.409580 48 H 2.667163 3.192813 3.930583 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436906 4.969705 4.928099 0.000000 35 H 2.830111 7.123372 4.804315 3.491885 0.000000 36 H 7.853694 8.695357 8.562192 5.242908 5.204745 37 H 9.145776 8.313479 9.276241 5.649021 6.816190 38 H 11.047799 9.062134 10.901303 7.037892 8.943668 39 H 9.458352 7.363719 9.485223 5.033757 8.086507 40 H 7.138384 6.441040 7.567667 2.774502 5.629791 41 H 3.369232 5.303928 4.179190 3.168277 4.521699 42 H 3.390745 8.052876 4.836599 6.932971 6.062348 43 H 2.135914 8.060525 4.146371 6.558652 4.573264 44 H 2.800121 5.152983 2.699869 3.637907 2.572081 45 H 4.103608 4.586089 3.797625 2.551771 3.016623 46 H 4.248955 7.402224 6.237036 2.666747 3.062500 47 H 4.430939 8.585877 6.843250 3.901284 2.516595 48 H 3.068138 7.892707 5.739323 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315598 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299497 4.958349 4.303132 0.000000 40 H 4.759574 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816825 10.106195 7.359038 5.454698 42 H 11.094024 12.251199 13.933165 11.597929 9.507679 43 H 9.722769 11.168822 13.144492 11.562323 9.247875 44 H 6.042565 7.113344 9.072064 8.320302 6.123846 45 H 4.824895 5.522080 7.348608 6.693100 4.614376 46 H 5.813774 6.882162 8.457146 6.374361 4.037605 47 H 5.374008 6.966388 8.862350 7.533006 5.145515 48 H 6.704007 8.113990 9.926097 8.087148 5.701069 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568102 7.197553 6.081198 1.773211 0.000000 46 H 3.496109 6.397851 6.060039 4.768067 4.402616 47 H 4.898592 6.877922 5.989142 4.920124 4.819583 48 H 3.556894 5.136205 4.548399 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715402363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000020 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2443 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000000811 -0.000000642 2 9 0.000000014 0.000000018 -0.000000055 3 9 0.000000743 0.000001231 0.000000507 4 8 0.000000086 0.000000364 0.000000122 5 7 -0.000000421 0.000000294 0.000000982 6 7 -0.000000535 0.000000019 0.000000315 7 7 -0.000000546 0.000000734 0.000001146 8 7 0.000000035 -0.000000329 -0.000000332 9 7 -0.000000365 -0.000000404 -0.000000104 10 6 -0.000000765 0.000000512 0.000001061 11 6 -0.000000320 0.000000129 0.000000456 12 6 -0.000000317 0.000000225 0.000000369 13 6 0.000000199 -0.000000080 -0.000000003 14 6 0.000000235 -0.000000126 -0.000000292 15 6 0.000000585 0.000000042 -0.000000522 16 6 0.000000035 -0.000000359 -0.000000328 17 6 -0.000000246 -0.000000902 -0.000000539 18 6 -0.000000125 -0.000000470 -0.000000576 19 6 -0.000000383 -0.000000329 -0.000000244 20 6 -0.000000191 -0.000000541 -0.000000392 21 6 -0.000000326 -0.000000874 -0.000000231 22 6 -0.000000436 -0.000000777 -0.000000386 23 6 -0.000000229 -0.000000498 -0.000000229 24 6 0.000000026 -0.000000245 0.000000031 25 6 0.000000010 -0.000000204 -0.000000268 26 6 0.000000260 0.000000402 0.000000128 27 6 0.000000436 0.000000694 0.000000279 28 6 0.000000675 0.000000896 0.000000274 29 6 0.000000539 0.000000841 0.000000339 30 6 0.000000356 0.000000532 0.000000190 31 6 0.000000284 0.000000274 0.000000041 32 1 -0.000000713 0.000000551 0.000001138 33 1 -0.000000412 0.000000405 0.000000681 34 1 0.000000113 0.000000133 -0.000000021 35 1 0.000000172 -0.000000245 -0.000000353 36 1 -0.000000395 -0.000001071 -0.000000754 37 1 -0.000000557 -0.000001056 -0.000000502 38 1 -0.000000624 -0.000000970 -0.000000436 39 1 0.000000089 0.000000055 -0.000000090 40 1 0.000000206 -0.000000037 -0.000000211 41 1 0.000000479 0.000000753 0.000000309 42 1 0.000000681 0.000001026 0.000000366 43 1 0.000000351 0.000000449 0.000000111 44 1 -0.000000348 -0.000000144 0.000000224 45 1 -0.000000377 -0.000000228 0.000000105 46 1 0.000000675 0.000000139 -0.000000441 47 1 0.000000677 -0.000000183 -0.000000754 48 1 0.000000708 0.000000166 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000490 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 0.000000055 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.09D-11 DEPred=-2.54D-11 R=-8.24D-01 Trust test=-8.24D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.72428049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 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0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 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0.00838 D84 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11529 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.358445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371011 9.380271 -0.060160 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114042 11.201012 5.099611 6 7 0 2.097951 10.929543 5.983438 7 7 0 2.721436 12.601899 4.591105 8 7 0 -0.484289 7.381160 6.490651 9 7 0 3.759694 4.203458 11.983766 10 6 0 3.035325 11.794272 5.636916 11 6 0 1.504554 12.195386 4.278941 12 6 0 -0.112843 10.439033 5.104449 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348774 8.336833 4.372334 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803970 17 6 0 -2.181133 7.280769 8.049667 18 6 0 -0.860608 7.035203 7.770817 19 6 0 2.978834 4.687717 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106636 6.377032 10.065283 22 6 0 0.822413 5.801231 10.916235 23 6 0 2.016673 5.281576 10.396191 24 6 0 2.265172 5.349606 9.018680 25 6 0 1.326808 5.924776 8.175838 26 6 0 0.059175 9.650888 2.719801 27 6 0 1.176785 9.302218 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311471 10.509839 0.036799 30 6 0 -0.808048 10.865458 0.782488 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978301 11.847465 6.164133 33 1 0 0.877828 12.587123 3.489884 34 1 0 0.930478 8.013148 5.323459 35 1 0 -2.212018 8.965310 4.135452 36 1 0 -2.731225 7.072861 8.956078 37 1 0 -1.014807 6.796861 10.485658 38 1 0 0.635273 5.758245 11.983825 39 1 0 3.189854 4.949286 8.616832 40 1 0 1.514947 5.971740 7.109120 41 1 0 1.957079 8.698089 2.405425 42 1 0 0.430828 10.827306 -0.992944 43 1 0 -1.601441 11.471652 0.359181 44 1 0 -0.937899 11.093217 4.816802 45 1 0 -0.267779 10.114799 6.135103 46 1 0 -0.468142 6.498720 3.631730 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614116 2.839498 0.000000 6 N 5.901499 5.210510 6.244988 3.094268 1.350156 7 N 7.622773 5.378597 5.668857 4.478059 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182716 9.039074 10.166456 10 C 7.187356 5.883315 6.222972 4.058814 2.081342 11 C 6.600510 4.068695 5.244370 3.787528 1.347138 12 C 4.086390 3.019578 5.827838 2.423105 1.444258 13 C 4.035702 2.888186 4.881068 1.401871 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601634 2.954919 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256626 17 C 1.715562 6.333322 9.534109 4.991320 5.910103 18 C 2.544037 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589316 12.279609 8.003520 9.164537 20 C 3.984007 7.639902 9.493463 4.770418 6.039044 21 C 4.701755 8.728523 10.848169 6.091725 7.029846 22 C 6.076025 9.956762 11.648559 6.980422 7.942026 23 C 6.766863 10.229109 11.236553 6.788435 7.994261 24 C 6.296975 9.321826 9.933922 5.631894 7.136046 25 C 4.981518 8.000379 8.992356 4.493159 6.111228 26 C 5.262797 2.376571 3.625742 2.356061 3.029707 27 C 6.423864 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030981 4.693090 29 C 7.835978 3.617952 2.350964 4.944109 5.172418 30 C 6.920046 2.344263 3.608636 4.795567 4.737570 31 C 5.599677 1.355821 4.067471 3.684480 3.704405 32 H 7.964632 6.958420 6.885655 4.787622 3.123314 33 H 6.800494 3.471062 5.011617 4.268144 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613647 6.055389 6.833743 37 H 4.426247 8.734613 11.373304 6.590907 7.275854 38 H 6.774121 10.818146 12.696040 8.001199 8.788933 39 H 7.122381 9.764969 9.777235 5.820654 7.467524 40 H 4.923665 7.381795 7.984329 3.644906 5.616417 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869627 4.505945 2.593898 5.987967 6.142122 43 H 7.358561 2.554592 4.508891 5.765124 5.469805 44 H 4.161942 2.314436 6.137413 3.360147 2.074142 45 H 3.484484 3.837618 6.773775 2.732958 2.039983 46 H 4.214183 4.653053 5.476694 2.616752 5.173927 47 H 3.468727 4.393656 6.576746 3.938782 5.960585 48 H 4.611241 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414129 0.000000 9 N 9.165454 11.236691 7.634363 0.000000 10 C 1.321554 1.358127 5.708950 9.921073 0.000000 11 C 2.204493 1.320416 5.658969 11.327882 2.085245 12 C 2.429162 3.602034 3.377886 10.060017 3.468596 13 C 3.304729 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738565 6.934629 3.173099 10.363784 6.782666 16 C 4.688478 6.419889 1.304078 8.895240 5.961915 17 C 5.991112 8.019430 2.306489 7.761469 7.307840 18 C 5.207079 7.343685 1.378452 6.864030 6.510036 19 C 8.227792 10.359727 6.488553 1.162767 9.069248 20 C 5.596141 7.837624 2.462670 5.394484 6.811148 21 C 6.499770 8.758629 3.732142 4.832547 7.669997 22 C 7.229043 9.479590 4.877441 3.510003 8.287625 23 C 7.167881 9.369249 5.090806 2.592462 8.130409 24 C 6.354239 8.509251 4.251785 3.512689 7.318688 25 C 5.518058 7.705794 2.870711 4.835513 6.619376 26 C 4.054984 4.392935 4.434674 11.366152 4.686270 27 C 4.436878 4.494137 5.194003 11.538952 4.815104 28 C 5.530640 5.086084 6.543593 12.854687 5.677274 29 C 6.223357 5.561146 7.216237 13.942407 6.358495 30 C 5.958088 5.475220 6.695392 13.809965 6.260964 31 C 4.942629 4.912747 5.369342 12.587755 5.475558 32 H 2.100226 2.150186 6.322120 9.609722 1.081661 33 H 3.233278 2.147509 6.161332 12.277501 3.145338 34 H 3.209972 4.980010 1.939926 8.177891 4.338840 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857953 8.908129 3.349940 7.715724 8.158533 37 H 6.858448 9.077650 4.072215 5.636127 8.055309 38 H 8.055209 10.287856 5.836286 3.489895 9.081693 39 H 6.624990 8.659583 4.892237 3.495315 7.467102 40 H 5.117310 7.194096 2.523076 5.650477 6.195226 41 H 4.219171 4.538851 4.937980 10.732928 4.603422 42 H 7.173538 6.291078 8.289605 14.944956 7.188426 43 H 6.753640 6.154177 7.454870 14.720713 7.032650 44 H 3.256411 3.964567 4.097182 10.995524 4.117108 45 H 2.506689 4.183898 2.765153 9.239662 3.738893 46 H 5.634496 6.952884 2.992055 9.638430 6.658673 47 H 6.632910 7.925448 3.468262 10.536384 7.740585 48 H 6.093633 6.953548 4.180966 11.328253 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208061 4.788190 4.820247 3.915466 4.674636 18 C 6.664434 4.388021 4.275554 3.671817 4.348053 19 C 10.364845 8.981352 8.941568 8.924031 9.262675 20 C 7.375870 5.370804 5.290337 4.935095 5.478711 21 C 8.362472 6.411689 6.534263 6.147633 6.770245 22 C 9.241439 7.494048 7.602559 7.346153 7.885110 23 C 9.245744 7.690041 7.640430 7.546369 7.933469 24 C 8.361123 6.846782 6.609622 6.600960 6.870148 25 C 7.384982 5.646640 5.353181 5.238645 5.560284 26 C 3.315797 2.517402 1.524938 2.537701 2.999464 27 C 3.722362 3.583840 2.533580 3.623594 3.667085 28 C 4.395222 4.725833 3.809248 4.771639 4.660695 29 C 4.718081 5.085876 4.353233 5.125937 5.099412 30 C 4.397956 4.398238 3.851349 4.424174 4.640330 31 C 3.703083 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581319 4.878672 5.915725 34 H 4.348758 2.649792 1.923948 2.490864 3.089812 35 H 4.926143 2.741778 2.169480 1.093748 2.155305 36 H 8.127589 5.746484 5.879531 4.951717 5.673784 37 H 8.603174 6.560211 6.823125 6.313144 7.049165 38 H 10.077583 8.354356 8.563927 8.277703 8.864931 39 H 8.611823 7.306296 6.952693 7.077456 7.211572 40 H 6.836944 5.159953 4.636926 4.613520 4.786611 41 H 3.993236 3.821020 2.723372 3.863664 3.820092 42 H 5.551334 6.133884 5.437070 6.177026 6.063773 43 H 5.053268 5.079350 4.700524 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727099 4.173356 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534527 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856556 6.616185 11.505547 7.773930 32 H 6.741475 7.896112 7.011016 8.851150 7.099596 33 H 5.736689 7.635854 7.223044 11.285541 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058285 9.635941 13.949754 10.628322 43 H 6.517762 8.777422 8.669675 13.640837 9.878354 44 H 3.392247 5.150904 5.019926 9.901022 6.141740 45 H 2.548464 3.918955 3.537078 8.146964 4.487900 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691465 4.483705 4.393809 9.427066 5.577743 48 H 3.436175 5.707917 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939984 6.727492 27 C 8.712159 9.622841 9.383102 8.163004 7.075872 28 C 10.095535 11.006749 10.743110 9.501251 8.437988 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445419 11.470922 10.378062 9.144920 31 C 8.979957 10.114076 10.200402 9.159573 7.895179 32 H 7.863289 8.312583 8.054141 7.301056 6.793792 33 H 9.097817 10.059925 10.117562 9.212707 8.157611 34 H 5.122243 6.015263 5.862927 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690710 7.419057 6.433208 42 H 11.932233 12.932258 12.766456 11.558661 10.435715 43 H 11.063363 12.226206 12.334884 11.287917 10.022106 44 H 7.104925 8.264798 8.581040 7.804134 6.566948 45 H 5.426158 6.531049 6.836347 6.118654 4.925810 46 H 6.444850 7.430749 7.308466 6.149041 4.919367 47 H 6.777238 7.931295 8.083851 7.115995 5.805099 48 H 7.833633 8.935940 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657090 6.495056 7.264924 7.268808 33 H 3.143993 3.636061 4.050598 4.069357 3.624403 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343108 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645788 12.031857 12.861335 12.395029 39 H 8.165855 8.204614 9.489120 10.621761 10.600059 40 H 5.909444 6.141765 7.481196 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323528 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127970 4.160726 0.000000 34 H 4.436906 4.969702 4.928084 0.000000 35 H 2.830113 7.123371 4.804314 3.491884 0.000000 36 H 7.853702 8.695375 8.562221 5.242912 5.204745 37 H 9.145811 8.313562 9.276318 5.649052 6.816202 38 H 11.047822 9.062188 10.901351 7.037913 8.943674 39 H 9.458318 7.363576 9.485126 5.033720 8.086497 40 H 7.138347 6.440905 7.567568 2.774444 5.629781 41 H 3.369232 5.303942 4.179165 3.168276 4.521699 42 H 3.390745 8.052890 4.836580 6.932970 6.062352 43 H 2.135914 8.060535 4.146366 6.558652 4.573268 44 H 2.800122 5.152981 2.699877 3.637906 2.572082 45 H 4.103608 4.586085 3.797629 2.551769 3.016619 46 H 4.248950 7.402229 6.237019 2.666754 3.062500 47 H 4.430938 8.585879 6.843242 3.901287 2.516597 48 H 3.068134 7.892715 5.739309 3.759894 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816855 10.106216 7.358997 5.454650 42 H 11.094028 12.251231 13.933188 11.597893 9.507643 43 H 9.722778 11.168857 13.144515 11.562291 9.247842 44 H 6.042589 7.113405 9.072101 8.320244 6.123782 45 H 4.824920 5.522146 7.348648 6.693036 4.614300 46 H 5.813765 6.882156 8.457146 6.374396 4.037646 47 H 5.373989 6.966363 8.862336 7.533049 5.145567 48 H 6.703997 8.113987 9.926098 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974720 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496103 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920126 4.819583 48 H 3.556896 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717738580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000019 -0.000012 0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000202 -0.000000736 -0.000000672 2 9 0.000000102 -0.000000036 -0.000000041 3 9 0.000000830 0.000001207 0.000000444 4 8 0.000000276 0.000000224 0.000000108 5 7 -0.000000319 0.000000084 0.000000114 6 7 -0.000000558 0.000000511 0.000001002 7 7 -0.000000582 0.000000445 0.000000803 8 7 -0.000000036 -0.000000277 -0.000000252 9 7 -0.000000288 -0.000000413 -0.000000061 10 6 -0.000000481 0.000000294 0.000000988 11 6 -0.000000697 0.000000652 0.000001117 12 6 -0.000000265 -0.000000266 0.000000069 13 6 0.000000007 0.000000335 0.000000083 14 6 0.000000197 -0.000000151 -0.000000340 15 6 0.000000613 -0.000000027 -0.000000491 16 6 0.000000102 -0.000000399 -0.000000467 17 6 -0.000000120 -0.000000820 -0.000000694 18 6 -0.000000084 -0.000000678 -0.000000323 19 6 -0.000000293 -0.000000480 -0.000000120 20 6 -0.000000163 -0.000000525 -0.000000381 21 6 -0.000000429 -0.000000741 -0.000000559 22 6 -0.000000405 -0.000000757 -0.000000296 23 6 -0.000000285 -0.000000430 -0.000000230 24 6 -0.000000105 -0.000000176 -0.000000311 25 6 0.000000000 -0.000000286 -0.000000166 26 6 0.000000267 0.000000344 0.000000128 27 6 0.000000467 0.000000696 0.000000264 28 6 0.000000529 0.000000938 0.000000421 29 6 0.000000593 0.000000831 0.000000262 30 6 0.000000378 0.000000520 0.000000166 31 6 0.000000153 0.000000327 0.000000142 32 1 -0.000000681 0.000000547 0.000001133 33 1 -0.000000349 0.000000400 0.000000786 34 1 0.000000116 0.000000127 0.000000060 35 1 0.000000120 -0.000000246 -0.000000373 36 1 -0.000000303 -0.000001108 -0.000000725 37 1 -0.000000546 -0.000000998 -0.000000486 38 1 -0.000000605 -0.000000955 -0.000000348 39 1 0.000000100 0.000000005 -0.000000046 40 1 0.000000157 -0.000000052 -0.000000168 41 1 0.000000487 0.000000776 0.000000292 42 1 0.000000685 0.000001016 0.000000378 43 1 0.000000330 0.000000444 0.000000144 44 1 -0.000000341 -0.000000122 0.000000155 45 1 -0.000000413 -0.000000194 0.000000149 46 1 0.000000658 0.000000149 -0.000000462 47 1 0.000000661 -0.000000177 -0.000000750 48 1 0.000000721 0.000000179 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000050 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= -2.41D-11 DEPred=-2.36D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.35715973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-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 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00410 D11 -3.13706 0.00000 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3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000026 0.000004 NO Predicted change in Energy=-1.407700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976570 6.690078 2 9 0 -2.017279 10.804797 2.789886 3 9 0 2.371021 9.380284 -0.060156 4 8 0 1.086116 8.435275 4.457244 5 7 0 1.114030 11.201020 5.099613 6 7 0 2.097942 10.929554 5.983438 7 7 0 2.721414 12.601919 4.591110 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759683 4.203433 11.983763 10 6 0 3.035312 11.794288 5.636915 11 6 0 1.504533 12.195404 4.278951 12 6 0 -0.112850 10.439032 5.104448 13 6 0 -0.055270 9.197291 4.171209 14 6 0 -1.348768 8.336826 4.372330 15 6 0 -1.355675 7.109365 3.451678 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181126 7.280782 8.049670 18 6 0 -0.860604 7.035206 7.770817 19 6 0 2.978826 4.687698 11.271179 20 6 0 0.126612 6.441836 8.683643 21 6 0 -0.106615 6.377070 10.065286 22 6 0 0.822430 5.801264 10.916239 23 6 0 2.016668 5.281563 10.396189 24 6 0 2.265149 5.349554 9.018673 25 6 0 1.326789 5.924730 8.175831 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302225 1.959865 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311474 10.509841 0.036799 30 6 0 -0.808048 10.865454 0.782487 31 6 0 -0.913194 10.435048 2.095240 32 1 0 3.978290 11.847483 6.164130 33 1 0 0.877802 12.587142 3.489898 34 1 0 0.930484 8.013152 5.323460 35 1 0 -2.212014 8.965298 4.135444 36 1 0 -2.731215 7.072880 8.956083 37 1 0 -1.014768 6.796935 10.485665 38 1 0 0.635305 5.758308 11.983833 39 1 0 3.189814 4.949199 8.616821 40 1 0 1.514912 5.971664 7.109109 41 1 0 1.957088 8.698100 2.405429 42 1 0 0.430831 10.827308 -0.992943 43 1 0 -1.601444 11.471644 0.359178 44 1 0 -0.937909 11.093212 4.816799 45 1 0 -0.267787 10.114798 6.135102 46 1 0 -0.468124 6.498716 3.631734 47 1 0 -2.243968 6.499159 3.635056 48 1 0 -1.360424 7.415289 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435508 3.911129 5.614118 2.839500 0.000000 6 N 5.901485 5.210507 6.244984 3.094267 1.350156 7 N 7.622755 5.378594 5.668860 4.478062 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368177 9 N 9.351331 12.707427 13.182722 9.039079 10.166475 10 C 7.187341 5.883311 6.222967 4.058813 2.081342 11 C 6.600490 4.068693 5.244382 3.787536 1.347137 12 C 4.086373 3.019576 5.827838 2.423105 1.444259 13 C 4.035696 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879844 2.438353 3.846807 15 C 3.717682 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256624 17 C 1.715563 6.333314 9.534108 4.991318 5.910089 18 C 2.544038 6.352747 8.790161 4.090193 5.328088 19 C 8.191612 11.589319 12.279615 8.003524 9.164554 20 C 3.984007 7.639900 9.493464 4.770419 6.039047 21 C 4.701756 8.728509 10.848159 6.091713 7.029821 22 C 6.076025 9.956752 11.648551 6.980413 7.942010 23 C 6.766862 10.229110 11.236558 6.788439 7.994275 24 C 6.296973 9.321838 9.933938 5.631912 7.136088 25 C 4.981516 8.000391 8.992372 4.493179 6.111270 26 C 5.262792 2.376571 3.625742 2.356062 3.029707 27 C 6.423861 3.626120 2.347927 2.645132 3.669793 28 C 7.592982 4.080524 1.342497 4.030982 4.693091 29 C 7.835973 3.617952 2.350964 4.944110 5.172418 30 C 6.920039 2.344263 3.608636 4.795567 4.737570 31 C 5.599669 1.355821 4.067471 3.684480 3.704404 32 H 7.964618 6.958417 6.885646 4.787619 3.123314 33 H 6.800474 3.471061 5.011638 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200984 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242852 10.613646 6.055385 6.833726 37 H 4.426249 8.734587 11.373284 6.590883 7.275802 38 H 6.774122 10.818130 12.696026 8.001183 8.788901 39 H 7.122378 9.764990 9.777263 5.820684 7.467590 40 H 4.923662 7.381819 7.984358 3.644946 5.616488 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505946 2.593898 5.987968 6.142122 43 H 7.358553 2.554592 4.508891 5.765124 5.469804 44 H 4.161922 2.314433 6.137412 3.360147 2.074141 45 H 3.484464 3.837616 6.773775 2.732958 2.039984 46 H 4.214193 4.653056 5.476699 2.616751 5.173929 47 H 3.468744 4.393657 6.576747 3.938781 5.960585 48 H 4.611251 3.474215 4.883681 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414137 0.000000 9 N 9.165478 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921103 0.000000 11 C 2.204493 1.320416 5.658976 11.327906 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304728 4.413364 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173094 10.363774 6.782664 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991099 8.019416 2.306489 7.761468 7.307828 18 C 5.207078 7.343683 1.378451 6.864030 6.510036 19 C 8.227815 10.359753 6.488553 1.162767 9.069275 20 C 5.596147 7.837630 2.462669 5.394483 6.811155 21 C 6.499744 8.758602 3.732139 4.832547 7.669970 22 C 7.229026 9.479573 4.877439 3.510004 8.287608 23 C 7.167899 9.369270 5.090806 2.592462 8.130431 24 C 6.354291 8.509306 4.251788 3.512689 7.318746 25 C 5.518109 7.705846 2.870715 4.835513 6.619431 26 C 4.054981 4.392935 4.434675 11.366157 4.686267 27 C 4.436874 4.494140 5.194004 11.538957 4.815099 28 C 5.530637 5.086085 6.543594 12.854693 5.677269 29 C 6.223354 5.561147 7.216237 13.942413 6.358491 30 C 5.958085 5.475219 6.695392 13.809970 6.260960 31 C 4.942626 4.912746 5.369343 12.587759 5.475555 32 H 2.100226 2.150186 6.322128 9.609757 1.081661 33 H 3.233278 2.147509 6.161340 12.277523 3.145338 34 H 3.209974 4.980015 1.939928 8.177895 4.338842 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857938 8.908110 3.349940 7.715720 8.158517 37 H 6.858393 9.077592 4.072209 5.636128 8.055250 38 H 8.055175 10.287819 5.836283 3.489896 9.081655 39 H 6.625069 8.659669 4.892241 3.495314 7.467192 40 H 5.117395 7.194181 2.523083 5.650477 6.195315 41 H 4.219168 4.538855 4.937982 10.732934 4.603418 42 H 7.173535 6.291078 8.289605 14.944962 7.188421 43 H 6.753637 6.154175 7.454869 14.720718 7.032646 44 H 3.256413 3.964566 4.097185 10.995535 4.117109 45 H 2.506692 4.183898 2.765158 9.239675 3.738896 46 H 5.634494 6.952887 2.992046 9.638416 6.658671 47 H 6.632909 7.925449 3.468256 10.536370 7.740584 48 H 6.093630 6.953549 4.180960 11.328242 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208045 4.788177 4.820241 3.915466 4.674642 18 C 6.664432 4.388017 4.275553 3.671816 4.348052 19 C 10.364866 8.981363 8.941573 8.924031 9.262665 20 C 7.375875 5.370806 5.290337 4.935094 5.478707 21 C 8.362446 6.411669 6.534250 6.147629 6.770245 22 C 9.241422 7.494034 7.602551 7.346150 7.885108 23 C 9.245760 7.690049 7.640433 7.546368 7.933460 24 C 8.361170 6.846811 6.609639 6.600962 6.870134 25 C 7.385027 5.646670 5.353199 5.238648 5.560269 26 C 3.315804 2.517401 1.524938 2.537701 2.999466 27 C 3.722373 3.583840 2.533580 3.623594 3.667086 28 C 4.395232 4.725833 3.809248 4.771639 4.660696 29 C 4.718089 5.085876 4.353233 5.125937 5.099413 30 C 4.397960 4.398237 3.851348 4.424173 4.640332 31 C 3.703086 3.113824 2.564707 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626674 7.632715 33 H 1.081136 2.864008 3.581327 4.878677 5.915735 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926145 2.741779 2.169481 1.093748 2.155305 36 H 8.127569 5.746469 5.879526 4.951718 5.673792 37 H 8.603118 6.560169 6.823100 6.313136 7.049170 38 H 10.077548 8.354331 8.563912 8.277698 8.864932 39 H 8.611898 7.306341 6.952720 7.077461 7.211553 40 H 6.837020 5.160005 4.636959 4.613525 4.786589 41 H 3.993248 3.821020 2.723372 3.863665 3.820093 42 H 5.551341 6.133884 5.437069 6.177025 6.063775 43 H 5.053270 5.079349 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880301 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547121 7.381997 28 C 6.129810 8.534524 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557758 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741475 7.896102 7.011016 8.851181 7.099605 33 H 5.736689 7.635838 7.223041 11.285560 8.081093 34 H 2.449661 4.201274 3.186523 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917900 42 H 7.643607 10.058281 9.635940 13.949760 10.628322 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392243 5.150889 5.019922 9.901032 6.141741 45 H 2.548460 3.918939 3.537073 8.146975 4.487902 46 H 2.767501 4.802516 4.192120 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.939999 6.727508 27 C 8.712148 9.622833 9.383106 8.163020 7.075889 28 C 10.095524 11.006741 10.743114 9.501267 8.438004 29 C 10.854730 11.865664 11.728578 10.541322 9.396699 30 C 10.334794 11.445410 11.470925 10.378076 9.144934 31 C 8.979944 10.114067 10.200404 9.159587 7.895193 32 H 7.863262 8.312566 8.054166 7.301120 6.793851 33 H 9.097792 10.059908 10.117577 9.212751 8.157653 34 H 5.122231 6.015255 5.862930 4.746650 3.557328 35 H 6.804018 8.074536 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690715 7.419075 6.433227 42 H 11.932222 12.932250 12.766460 11.558675 10.435729 43 H 11.063351 12.226197 12.334886 11.287930 10.022119 44 H 7.104904 8.264785 8.581048 7.804161 6.566975 45 H 5.426135 6.531035 6.836356 6.118685 4.925842 46 H 6.444849 7.430745 7.308454 6.149021 4.919348 47 H 6.777245 7.931297 8.083841 7.115973 5.805077 48 H 7.833632 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657082 6.495048 7.264916 7.268803 33 H 3.144007 3.636080 4.050618 4.069373 3.624413 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031165 9.213569 37 H 8.343084 9.152522 10.522668 11.167962 10.523651 38 H 10.065108 10.645773 12.031842 12.861320 12.395014 39 H 8.165882 8.204642 9.489147 10.621787 10.600083 40 H 5.909474 6.141797 7.481225 8.488868 8.328954 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192813 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436906 4.969703 4.928095 0.000000 35 H 2.830111 7.123371 4.804316 3.491885 0.000000 36 H 7.853696 8.695360 8.562200 5.242909 5.204745 37 H 9.145786 8.313503 9.276264 5.649030 6.816194 38 H 11.047806 9.062149 10.901318 7.037899 8.943669 39 H 9.458342 7.363676 9.485195 5.033747 8.086504 40 H 7.138373 6.440999 7.567638 2.774485 5.629788 41 H 3.369232 5.303933 4.179184 3.168277 4.521699 42 H 3.390745 8.052883 4.836596 6.932971 6.062349 43 H 2.135914 8.060530 4.146372 6.558652 4.573264 44 H 2.800120 5.152983 2.699871 3.637907 2.572082 45 H 4.103607 4.586089 3.797626 2.551771 3.016621 46 H 4.248954 7.402225 6.237032 2.666750 3.062500 47 H 4.430938 8.585877 6.843249 3.901286 2.516596 48 H 3.068137 7.892710 5.739321 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816835 10.106202 7.359026 5.454684 42 H 11.094025 12.251209 13.933173 11.597919 9.507669 43 H 9.722771 11.168832 13.144499 11.562314 9.247865 44 H 6.042573 7.113363 9.072077 8.320286 6.123828 45 H 4.824902 5.522101 7.348622 6.693083 4.614354 46 H 5.813771 6.882160 8.457146 6.374371 4.037617 47 H 5.374002 6.966380 8.862345 7.533018 5.145530 48 H 6.704004 8.113989 9.926097 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081197 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819582 48 H 3.556894 5.136203 4.548397 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715723447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2041 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 -0.000000829 -0.000000601 2 9 -0.000000015 0.000000023 -0.000000050 3 9 0.000000742 0.000001235 0.000000508 4 8 0.000000120 0.000000343 0.000000106 5 7 -0.000000595 0.000000378 0.000000947 6 7 -0.000000418 -0.000000077 0.000000383 7 7 -0.000000646 0.000000715 0.000001320 8 7 0.000000096 -0.000000333 -0.000000413 9 7 -0.000000381 -0.000000386 -0.000000123 10 6 -0.000000739 0.000000607 0.000000896 11 6 -0.000000121 0.000000075 0.000000406 12 6 -0.000000300 0.000000161 0.000000366 13 6 0.000000180 -0.000000002 -0.000000001 14 6 0.000000231 -0.000000128 -0.000000289 15 6 0.000000584 0.000000049 -0.000000514 16 6 0.000000016 -0.000000345 -0.000000364 17 6 -0.000000331 -0.000000876 -0.000000554 18 6 -0.000000187 -0.000000476 -0.000000496 19 6 -0.000000302 -0.000000391 -0.000000167 20 6 -0.000000182 -0.000000555 -0.000000324 21 6 -0.000000382 -0.000000831 -0.000000288 22 6 -0.000000459 -0.000000772 -0.000000378 23 6 -0.000000222 -0.000000505 -0.000000190 24 6 0.000000027 -0.000000237 -0.000000038 25 6 0.000000008 -0.000000212 -0.000000299 26 6 0.000000274 0.000000398 0.000000127 27 6 0.000000446 0.000000691 0.000000258 28 6 0.000000647 0.000000906 0.000000287 29 6 0.000000543 0.000000840 0.000000344 30 6 0.000000378 0.000000519 0.000000174 31 6 0.000000296 0.000000292 0.000000024 32 1 -0.000000764 0.000000537 0.000001128 33 1 -0.000000436 0.000000405 0.000000659 34 1 0.000000112 0.000000119 0.000000003 35 1 0.000000166 -0.000000254 -0.000000355 36 1 -0.000000348 -0.000001077 -0.000000773 37 1 -0.000000540 -0.000001041 -0.000000510 38 1 -0.000000619 -0.000000964 -0.000000402 39 1 0.000000111 0.000000035 -0.000000091 40 1 0.000000192 -0.000000032 -0.000000233 41 1 0.000000492 0.000000755 0.000000314 42 1 0.000000680 0.000001021 0.000000376 43 1 0.000000345 0.000000449 0.000000119 44 1 -0.000000360 -0.000000126 0.000000204 45 1 -0.000000392 -0.000000228 0.000000168 46 1 0.000000685 0.000000133 -0.000000441 47 1 0.000000678 -0.000000178 -0.000000752 48 1 0.000000713 0.000000167 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000051 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= -1.91D-11 DEPred=-1.41D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.79029856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-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 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.351567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017276 10.804807 2.789889 3 9 0 2.371012 9.380272 -0.060159 4 8 0 1.086111 8.435269 4.457241 5 7 0 1.114041 11.201012 5.099610 6 7 0 2.097952 10.929543 5.983435 7 7 0 2.721432 12.601902 4.591103 8 7 0 -0.484289 7.381159 6.490651 9 7 0 3.759693 4.203455 11.983766 10 6 0 3.035325 11.794275 5.636913 11 6 0 1.504551 12.195388 4.278941 12 6 0 -0.112843 10.439032 5.104450 13 6 0 -0.055272 9.197290 4.171210 14 6 0 -1.348774 8.336832 4.372334 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468509 7.891453 5.803970 17 6 0 -2.181133 7.280770 8.049668 18 6 0 -0.860608 7.035203 7.770818 19 6 0 2.978833 4.687715 11.271181 20 6 0 0.126609 6.441838 8.683644 21 6 0 -0.106634 6.377034 10.065283 22 6 0 0.822414 5.801233 10.916235 23 6 0 2.016672 5.281575 10.396191 24 6 0 2.265170 5.349602 9.018680 25 6 0 1.326806 5.924772 8.175838 26 6 0 0.059175 9.650888 2.719801 27 6 0 1.176785 9.302219 1.959864 28 6 0 1.284511 9.731899 0.645654 29 6 0 0.311472 10.509839 0.036799 30 6 0 -0.808047 10.865458 0.782489 31 6 0 -0.913194 10.435052 2.095242 32 1 0 3.978301 11.847468 6.164129 33 1 0 0.877824 12.587125 3.489884 34 1 0 0.930479 8.013148 5.323459 35 1 0 -2.212017 8.965309 4.135452 36 1 0 -2.731225 7.072862 8.956078 37 1 0 -1.014804 6.796866 10.485659 38 1 0 0.635275 5.758249 11.983826 39 1 0 3.189851 4.949279 8.616831 40 1 0 1.514944 5.971734 7.109119 41 1 0 1.957080 8.698089 2.405426 42 1 0 0.430829 10.827306 -0.992943 43 1 0 -1.601441 11.471652 0.359181 44 1 0 -0.937900 11.093216 4.816804 45 1 0 -0.267778 10.114799 6.135104 46 1 0 -0.468140 6.498720 3.631731 47 1 0 -2.243985 6.499170 3.635059 48 1 0 -1.360441 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911131 5.614115 2.839499 0.000000 6 N 5.901500 5.210509 6.244985 3.094268 1.350156 7 N 7.622772 5.378595 5.668856 4.478060 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368172 9 N 9.351332 12.707423 13.182716 9.039074 10.166459 10 C 7.187356 5.883313 6.222969 4.058815 2.081342 11 C 6.600508 4.068693 5.244370 3.787529 1.347138 12 C 4.086388 3.019578 5.827838 2.423105 1.444258 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601634 2.954919 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256627 17 C 1.715562 6.333322 9.534109 4.991320 5.910103 18 C 2.544037 6.352751 8.790160 4.090194 5.328091 19 C 8.191613 11.589316 12.279610 8.003520 9.164539 20 C 3.984007 7.639902 9.493463 4.770419 6.039045 21 C 4.701755 8.728522 10.848168 6.091724 7.029845 22 C 6.076025 9.956761 11.648558 6.980421 7.942027 23 C 6.766863 10.229109 11.236553 6.788435 7.994264 24 C 6.296975 9.321827 9.933923 5.631896 7.136050 25 C 4.981517 8.000380 8.992357 4.493160 6.111232 26 C 5.262796 2.376571 3.625742 2.356061 3.029706 27 C 6.423864 3.626120 2.347927 2.645131 3.669791 28 C 7.592985 4.080524 1.342497 4.030981 4.693089 29 C 7.835977 3.617952 2.350964 4.944109 5.172417 30 C 6.920045 2.344263 3.608636 4.795567 4.737569 31 C 5.599677 1.355821 4.067471 3.684480 3.704403 32 H 7.964633 6.958419 6.885651 4.787623 3.123314 33 H 6.800492 3.471060 5.011619 4.268146 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833743 37 H 4.426247 8.734611 11.373303 6.590905 7.275851 38 H 6.774121 10.818145 12.696039 8.001198 8.788932 39 H 7.122380 9.764970 9.777237 5.820656 7.467530 40 H 4.923665 7.381797 7.984331 3.644909 5.616423 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869627 4.505945 2.593898 5.987967 6.142121 43 H 7.358561 2.554592 4.508891 5.765124 5.469804 44 H 4.161939 2.314437 6.137413 3.360147 2.074142 45 H 3.484483 3.837619 6.773775 2.732957 2.039983 46 H 4.214184 4.653054 5.476695 2.616751 5.173927 47 H 3.468729 4.393657 6.576746 3.938781 5.960585 48 H 4.611242 3.474211 4.883682 3.353693 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417722 6.414132 0.000000 9 N 9.165458 11.236697 7.634363 0.000000 10 C 1.321554 1.358126 5.708952 9.921079 0.000000 11 C 2.204493 1.320416 5.658970 11.327886 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304729 4.413363 2.976944 10.026384 4.294694 14 C 4.604098 5.899598 2.479499 10.055602 5.724804 15 C 5.738565 6.934629 3.173099 10.363783 6.782666 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991113 8.019430 2.306489 7.761469 7.307842 18 C 5.207082 7.343687 1.378452 6.864030 6.510039 19 C 8.227796 10.359732 6.488553 1.162767 9.069254 20 C 5.596144 7.837627 2.462670 5.394484 6.811151 21 C 6.499771 8.758629 3.732142 4.832547 7.669998 22 C 7.229044 9.479592 4.877441 3.510004 8.287627 23 C 7.167885 9.369254 5.090806 2.592462 8.130415 24 C 6.354244 8.509258 4.251785 3.512689 7.318695 25 C 5.518064 7.705801 2.870711 4.835513 6.619383 26 C 4.054982 4.392934 4.434674 11.366152 4.686268 27 C 4.436875 4.494137 5.194003 11.538952 4.815101 28 C 5.530637 5.086082 6.543594 12.854688 5.677271 29 C 6.223355 5.561144 7.216237 13.942408 6.358492 30 C 5.958085 5.475218 6.695392 13.809966 6.260961 31 C 4.942627 4.912745 5.369343 12.587755 5.475556 32 H 2.100226 2.150186 6.322123 9.609730 1.081661 33 H 3.233278 2.147509 6.161333 12.277505 3.145338 34 H 3.209973 4.980012 1.939926 8.177891 4.338842 35 H 5.084200 6.145840 3.322881 10.951375 6.147522 36 H 6.857955 8.908128 3.349940 7.715724 8.158535 37 H 6.858447 9.077648 4.072215 5.636127 8.055307 38 H 8.055210 10.287856 5.836286 3.489895 9.081693 39 H 6.624997 8.659593 4.892237 3.495314 7.467112 40 H 5.117318 7.194105 2.523076 5.650477 6.195235 41 H 4.219169 4.538852 4.937980 10.732929 4.603421 42 H 7.173535 6.291075 8.289605 14.944957 7.188422 43 H 6.753637 6.154174 7.454870 14.720714 7.032647 44 H 3.256411 3.964566 4.097181 10.995524 4.117108 45 H 2.506689 4.183898 2.765154 9.239662 3.738893 46 H 5.634496 6.952884 2.992054 9.638429 6.658673 47 H 6.632910 7.925448 3.468262 10.536382 7.740585 48 H 6.093631 6.953548 4.180965 11.328252 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788189 4.820246 3.915466 4.674637 18 C 6.664435 4.388020 4.275554 3.671817 4.348053 19 C 10.364849 8.981352 8.941569 8.924031 9.262674 20 C 7.375872 5.370804 5.290337 4.935095 5.478711 21 C 8.362471 6.411687 6.534262 6.147633 6.770245 22 C 9.241439 7.494047 7.602559 7.346153 7.885110 23 C 9.245747 7.690041 7.640430 7.546369 7.933468 24 C 8.361128 6.846784 6.609624 6.600960 6.870147 25 C 7.384987 5.646642 5.353182 5.238646 5.560282 26 C 3.315797 2.517402 1.524938 2.537701 2.999465 27 C 3.722362 3.583840 2.533580 3.623594 3.667085 28 C 4.395221 4.725833 3.809248 4.771639 4.660695 29 C 4.718080 5.085876 4.353233 5.125937 5.099412 30 C 4.397954 4.398238 3.851349 4.424174 4.640330 31 C 3.703082 3.113825 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221578 6.626675 7.632718 33 H 1.081136 2.864008 3.581319 4.878672 5.915725 34 H 4.348760 2.649793 1.923948 2.490864 3.089811 35 H 4.926143 2.741778 2.169480 1.093748 2.155305 36 H 8.127588 5.746483 5.879531 4.951717 5.673785 37 H 8.603171 6.560207 6.823123 6.313143 7.049166 38 H 10.077582 8.354354 8.563926 8.277703 8.864931 39 H 8.611831 7.306299 6.952695 7.077457 7.211570 40 H 6.836951 5.159956 4.636928 4.613520 4.786609 41 H 3.993237 3.821020 2.723372 3.863664 3.820093 42 H 5.551332 6.133885 5.437070 6.177026 6.063773 43 H 5.053266 5.079350 4.700524 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822060 4.231917 45 H 3.303838 1.091503 2.178040 2.727100 4.173356 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309394 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748241 9.103310 31 C 4.531328 6.856556 6.616184 11.505547 7.773931 32 H 6.741477 7.896114 7.011019 8.851157 7.099601 33 H 5.736689 7.635853 7.223044 11.285544 8.081090 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517762 8.777421 8.669675 13.640838 9.878354 44 H 3.392246 5.150902 5.019925 9.901022 6.141739 45 H 2.548464 3.918954 3.537077 8.146963 4.487900 46 H 2.767501 4.802511 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393809 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865672 11.728574 10.541308 9.396685 30 C 10.334805 11.445418 11.470923 10.378063 9.144921 31 C 8.979956 10.114076 10.200402 9.159574 7.895180 32 H 7.863291 8.312587 8.054148 7.301065 6.793801 33 H 9.097816 10.059924 10.117564 9.212711 8.157615 34 H 5.122242 6.015263 5.862927 4.746634 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419058 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063363 12.226206 12.334884 11.287918 10.022107 44 H 7.104922 8.264796 8.581040 7.804135 6.566949 45 H 5.426155 6.531048 6.836346 6.118655 4.925811 46 H 6.444850 7.430748 7.308465 6.149039 4.919365 47 H 6.777239 7.931295 8.083850 7.115993 5.805097 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657087 6.495052 7.264920 7.268805 33 H 3.143994 3.636062 4.050600 4.069357 3.624402 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343106 9.152543 10.522688 11.167983 10.523673 38 H 10.065123 10.645787 12.031856 12.861334 12.395028 39 H 8.165857 8.204617 9.489122 10.621763 10.600061 40 H 5.909446 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462139 4.492180 5.717541 6.138477 5.431930 46 H 3.323529 3.655205 4.737287 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127968 4.160725 0.000000 34 H 4.436906 4.969704 4.928086 0.000000 35 H 2.830113 7.123371 4.804313 3.491884 0.000000 36 H 7.853702 8.695377 8.562219 5.242912 5.204745 37 H 9.145809 8.313561 9.276314 5.649051 6.816201 38 H 11.047821 9.062190 10.901350 7.037912 8.943673 39 H 9.458319 7.363587 9.485133 5.033722 8.086498 40 H 7.138349 6.440916 7.567574 2.774447 5.629781 41 H 3.369232 5.303939 4.179167 3.168276 4.521699 42 H 3.390745 8.052886 4.836580 6.932970 6.062351 43 H 2.135914 8.060532 4.146364 6.558652 4.573267 44 H 2.800123 5.152981 2.699876 3.637906 2.572081 45 H 4.103609 4.586085 3.797629 2.551768 3.016621 46 H 4.248951 7.402229 6.237020 2.666753 3.062500 47 H 4.430938 8.585880 6.843242 3.901287 2.516596 48 H 3.068134 7.892714 5.739309 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358999 5.454652 42 H 11.094028 12.251229 13.933187 11.597895 9.507645 43 H 9.722777 11.168855 13.144514 11.562293 9.247844 44 H 6.042587 7.113400 9.072098 8.320247 6.123785 45 H 4.824919 5.522142 7.348645 6.693039 4.614303 46 H 5.813765 6.882156 8.457146 6.374393 4.037644 47 H 5.373990 6.966364 8.862337 7.533046 5.145564 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898590 6.877921 5.989142 4.920126 4.819583 48 H 3.556895 5.136202 4.548395 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717584521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1108 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1108 584. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000127 -0.000000747 -0.000000666 2 9 0.000000101 -0.000000033 -0.000000033 3 9 0.000000819 0.000001211 0.000000453 4 8 0.000000269 0.000000238 0.000000117 5 7 -0.000000291 -0.000000050 0.000000084 6 7 -0.000000609 0.000000576 0.000001024 7 7 -0.000000497 0.000000287 0.000000797 8 7 0.000000037 -0.000000266 -0.000000312 9 7 -0.000000256 -0.000000432 -0.000000029 10 6 -0.000000449 0.000000397 0.000000969 11 6 -0.000000769 0.000000806 0.000001189 12 6 -0.000000239 -0.000000218 0.000000052 13 6 -0.000000010 0.000000227 0.000000068 14 6 0.000000202 -0.000000131 -0.000000328 15 6 0.000000582 -0.000000023 -0.000000496 16 6 0.000000008 -0.000000386 -0.000000482 17 6 -0.000000187 -0.000000801 -0.000000703 18 6 -0.000000123 -0.000000684 -0.000000288 19 6 -0.000000562 -0.000000310 -0.000000367 20 6 -0.000000132 -0.000000533 -0.000000376 21 6 -0.000000413 -0.000000771 -0.000000453 22 6 -0.000000249 -0.000000824 -0.000000359 23 6 -0.000000192 -0.000000490 -0.000000165 24 6 -0.000000110 -0.000000203 -0.000000088 25 6 0.000000070 -0.000000306 -0.000000173 26 6 0.000000246 0.000000364 0.000000117 27 6 0.000000456 0.000000702 0.000000273 28 6 0.000000560 0.000000929 0.000000407 29 6 0.000000588 0.000000835 0.000000270 30 6 0.000000372 0.000000523 0.000000168 31 6 0.000000172 0.000000298 0.000000148 32 1 -0.000000686 0.000000534 0.000001136 33 1 -0.000000366 0.000000403 0.000000781 34 1 0.000000115 0.000000136 0.000000048 35 1 0.000000136 -0.000000251 -0.000000369 36 1 -0.000000304 -0.000001101 -0.000000724 37 1 -0.000000548 -0.000000987 -0.000000491 38 1 -0.000000618 -0.000000931 -0.000000393 39 1 0.000000051 0.000000015 -0.000000066 40 1 0.000000149 -0.000000063 -0.000000185 41 1 0.000000484 0.000000775 0.000000292 42 1 0.000000685 0.000001018 0.000000371 43 1 0.000000329 0.000000444 0.000000139 44 1 -0.000000352 -0.000000120 0.000000159 45 1 -0.000000407 -0.000000205 0.000000139 46 1 0.000000668 0.000000142 -0.000000460 47 1 0.000000676 -0.000000172 -0.000000755 48 1 0.000000722 0.000000175 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000063 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= 6.68D-11 DEPred=-1.35D-11 R=-4.95D+00 Trust test=-4.95D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.06993221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 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-0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000034 0.000004 NO Predicted change in Energy=-2.427670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962496 7.976574 6.690078 2 9 0 -2.017281 10.804793 2.789884 3 9 0 2.371025 9.380290 -0.060153 4 8 0 1.086117 8.435277 4.457244 5 7 0 1.114026 11.201022 5.099614 6 7 0 2.097938 10.929557 5.983439 7 7 0 2.721407 12.601925 4.591114 8 7 0 -0.484285 7.381150 6.490646 9 7 0 3.759681 4.203427 11.983761 10 6 0 3.035306 11.794293 5.636918 11 6 0 1.504526 12.195409 4.278954 12 6 0 -0.112853 10.439032 5.104448 13 6 0 -0.055269 9.197290 4.171209 14 6 0 -1.348767 8.336824 4.372329 15 6 0 -1.355670 7.109362 3.451678 16 6 0 -1.468503 7.891448 5.803965 17 6 0 -2.181124 7.280787 8.049671 18 6 0 -0.860602 7.035206 7.770816 19 6 0 2.978824 4.687692 11.271177 20 6 0 0.126613 6.441836 8.683642 21 6 0 -0.106606 6.377085 10.065288 22 6 0 0.822439 5.801278 10.916240 23 6 0 2.016667 5.281559 10.396188 24 6 0 2.265140 5.349534 9.018670 25 6 0 1.326781 5.924712 8.175828 26 6 0 0.059179 9.650889 2.719801 27 6 0 1.176794 9.302228 1.959866 28 6 0 1.284519 9.731909 0.645657 29 6 0 0.311476 10.509842 0.036800 30 6 0 -0.808048 10.865453 0.782486 31 6 0 -0.913194 10.435046 2.095239 32 1 0 3.978284 11.847489 6.164133 33 1 0 0.877795 12.587147 3.489902 34 1 0 0.930485 8.013152 5.323461 35 1 0 -2.212014 8.965294 4.135441 36 1 0 -2.731212 7.072888 8.956085 37 1 0 -1.014751 6.796966 10.485668 38 1 0 0.635320 5.758335 11.983836 39 1 0 3.189799 4.949164 8.616816 40 1 0 1.514898 5.971633 7.109104 41 1 0 1.957091 8.698104 2.405430 42 1 0 0.430833 10.827310 -0.992943 43 1 0 -1.601445 11.471641 0.359177 44 1 0 -0.937913 11.093210 4.816798 45 1 0 -0.267791 10.114798 6.135101 46 1 0 -0.468118 6.498714 3.631735 47 1 0 -2.243962 6.499154 3.635054 48 1 0 -1.360417 7.415285 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909560 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435501 3.911130 5.614117 2.839501 0.000000 6 N 5.901478 5.210508 6.244983 3.094267 1.350156 7 N 7.622748 5.378595 5.668861 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182722 9.039079 10.166479 10 C 7.187334 5.883312 6.222966 4.058813 2.081342 11 C 6.600483 4.068694 5.244384 3.787538 1.347137 12 C 4.086367 3.019576 5.827838 2.423105 1.444259 13 C 4.035693 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846807 15 C 3.717686 3.812074 5.601636 2.954918 5.055370 16 C 1.739097 4.227697 7.165648 2.938621 4.256624 17 C 1.715563 6.333311 9.534108 4.991316 5.910083 18 C 2.544037 6.352746 8.790161 4.090192 5.328086 19 C 8.191611 11.589319 12.279615 8.003525 9.164558 20 C 3.984007 7.639900 9.493464 4.770419 6.039047 21 C 4.701756 8.728504 10.848154 6.091707 7.029809 22 C 6.076025 9.956748 11.648547 6.980408 7.942001 23 C 6.766862 10.229111 11.236558 6.788439 7.994278 24 C 6.296972 9.321843 9.933944 5.631918 7.136103 25 C 4.981515 8.000396 8.992378 4.493186 6.111285 26 C 5.262790 2.376571 3.625742 2.356062 3.029707 27 C 6.423861 3.626120 2.347927 2.645132 3.669792 28 C 7.592982 4.080524 1.342497 4.030982 4.693090 29 C 7.835972 3.617952 2.350964 4.944110 5.172418 30 C 6.920037 2.344263 3.608636 4.795567 4.737570 31 C 5.599667 1.355821 4.067471 3.684480 3.704404 32 H 7.964611 6.958417 6.885644 4.787618 3.123314 33 H 6.800467 3.471062 5.011642 4.268158 2.137364 34 H 4.126050 4.785561 5.738251 0.976084 3.200985 35 H 2.840240 2.287401 6.227317 3.355912 4.121971 36 H 2.450496 7.242849 10.613646 6.055384 6.833719 37 H 4.426249 8.734577 11.373275 6.590872 7.275780 38 H 6.774122 10.818123 12.696019 8.001176 8.788885 39 H 7.122377 9.764999 9.777272 5.820695 7.467614 40 H 4.923660 7.381828 7.984369 3.644962 5.616516 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505946 2.593898 5.987968 6.142122 43 H 7.358550 2.554592 4.508891 5.765124 5.469804 44 H 4.161915 2.314433 6.137411 3.360147 2.074141 45 H 3.484457 3.837615 6.773775 2.732959 2.039984 46 H 4.214197 4.653056 5.476701 2.616751 5.173929 47 H 3.468751 4.393657 6.576748 3.938781 5.960586 48 H 4.611255 3.474216 4.883682 3.353690 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414139 0.000000 9 N 9.165483 11.236726 7.634362 0.000000 10 C 1.321554 1.358127 5.708959 9.921108 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377891 10.060032 3.468597 13 C 3.304728 4.413365 2.976946 10.026390 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724804 15 C 5.738564 6.934632 3.173091 10.363770 6.782664 16 C 4.688477 6.419887 1.304078 8.895239 5.961913 17 C 5.991093 8.019410 2.306489 7.761467 7.307822 18 C 5.207076 7.343681 1.378452 6.864029 6.510034 19 C 8.227819 10.359758 6.488553 1.162767 9.069280 20 C 5.596147 7.837630 2.462670 5.394483 6.811155 21 C 6.499731 8.758588 3.732138 4.832547 7.669955 22 C 7.229015 9.479562 4.877438 3.510003 8.287596 23 C 7.167903 9.369274 5.090805 2.592461 8.130435 24 C 6.354309 8.509325 4.251789 3.512688 7.318765 25 C 5.518127 7.705863 2.870716 4.835512 6.619450 26 C 4.054981 4.392936 4.434675 11.366157 4.686266 27 C 4.436873 4.494140 5.194005 11.538957 4.815098 28 C 5.530636 5.086086 6.543595 12.854693 5.677268 29 C 6.223354 5.561147 7.216237 13.942413 6.358490 30 C 5.958085 5.475220 6.695392 13.809971 6.260960 31 C 4.942626 4.912747 5.369343 12.587760 5.475555 32 H 2.100226 2.150186 6.322129 9.609763 1.081661 33 H 3.233278 2.147509 6.161342 12.277527 3.145338 34 H 3.209974 4.980017 1.939929 8.177895 4.338843 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857930 8.908102 3.349940 7.715719 8.158509 37 H 6.858367 9.077565 4.072206 5.636128 8.055223 38 H 8.055156 10.287799 5.836281 3.489896 9.081635 39 H 6.625098 8.659700 4.892243 3.495313 7.467225 40 H 5.117427 7.194213 2.523086 5.650477 6.195348 41 H 4.219166 4.538855 4.937983 10.732934 4.603417 42 H 7.173535 6.291079 8.289605 14.944962 7.188421 43 H 6.753637 6.154176 7.454869 14.720718 7.032647 44 H 3.256413 3.964565 4.097186 10.995538 4.117109 45 H 2.506692 4.183898 2.765160 9.239678 3.738896 46 H 5.634494 6.952888 2.992043 9.638411 6.658671 47 H 6.632909 7.925450 3.468254 10.536366 7.740584 48 H 6.093629 6.953550 4.180958 11.328237 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381314 1.554404 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893469 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523558 1.504088 2.481461 17 C 7.208039 4.788172 4.820239 3.915466 4.674645 18 C 6.664430 4.388015 4.275552 3.671816 4.348052 19 C 10.364870 8.981365 8.941574 8.924030 9.262661 20 C 7.375875 5.370806 5.290337 4.935094 5.478705 21 C 8.362433 6.411660 6.534245 6.147627 6.770246 22 C 9.241413 7.494028 7.602546 7.346148 7.885108 23 C 9.245764 7.690051 7.640434 7.546367 7.933457 24 C 8.361187 6.846822 6.609645 6.600963 6.870128 25 C 7.385043 5.646681 5.353205 5.238649 5.560264 26 C 3.315806 2.517401 1.524938 2.537701 2.999466 27 C 3.722375 3.583840 2.533580 3.623594 3.667087 28 C 4.395234 4.725832 3.809248 4.771639 4.660697 29 C 4.718091 5.085876 4.353233 5.125937 5.099415 30 C 4.397962 4.398237 3.851348 4.424173 4.640332 31 C 3.703088 3.113824 2.564707 3.126883 3.618823 32 H 3.129604 4.454670 5.221575 6.626674 7.632714 33 H 1.081136 2.864008 3.581329 4.878678 5.915738 34 H 4.348768 2.649795 1.923949 2.490864 3.089808 35 H 4.926145 2.741779 2.169481 1.093748 2.155305 36 H 8.127561 5.746463 5.879523 4.951718 5.673795 37 H 8.603095 6.560152 6.823089 6.313132 7.049173 38 H 10.077531 8.354320 8.563905 8.277695 8.864933 39 H 8.611924 7.306359 6.952730 7.077463 7.211546 40 H 6.837049 5.160026 4.636973 4.613528 4.786581 41 H 3.993250 3.821020 2.723372 3.863665 3.820094 42 H 5.551343 6.133884 5.437069 6.177025 6.063776 43 H 5.053271 5.079349 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822059 4.231916 45 H 3.303836 1.091504 2.178040 2.727099 4.173354 46 H 6.063212 4.221516 2.782766 2.168563 1.092273 47 H 6.849313 4.714168 3.515363 2.173011 1.093181 48 H 5.880303 4.242538 2.829616 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248508 5.761992 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381997 28 C 6.129810 8.534524 7.914648 11.883453 8.762108 29 C 6.579097 8.991438 8.559315 12.931489 9.557758 30 C 5.873343 8.218706 7.969335 12.748245 9.103310 31 C 4.531325 6.856548 6.616181 11.505551 7.773930 32 H 6.741474 7.896095 7.011014 8.851187 7.099605 33 H 5.736688 7.635832 7.223040 11.285564 8.081093 34 H 2.449661 4.201272 3.186522 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829298 2.743827 2.729641 4.584180 2.162435 38 H 6.867827 5.072265 4.649486 2.673231 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780180 4.032261 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917900 42 H 7.643607 10.058280 9.635940 13.949760 10.628322 43 H 6.517758 8.777413 8.669671 13.640841 9.878352 44 H 3.392242 5.150884 5.019920 9.901035 6.141741 45 H 2.548459 3.918933 3.537071 8.146978 4.487902 46 H 2.767501 4.802518 4.192119 8.574513 5.087112 47 H 2.691467 4.483720 4.393810 9.427050 5.577738 48 H 3.436176 5.707924 5.404757 10.243017 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043722 9.087556 9.047084 7.940005 6.727514 27 C 8.712143 9.622829 9.383106 8.163026 7.075895 28 C 10.095520 11.006736 10.743114 9.501272 8.438010 29 C 10.854725 11.865659 11.728578 10.541327 9.396704 30 C 10.334789 11.445405 11.470925 10.378081 9.144939 31 C 8.979939 10.114063 10.200405 9.159592 7.895199 32 H 7.863247 8.312554 8.054170 7.301141 6.793871 33 H 9.097781 10.059900 10.117580 9.212765 8.157667 34 H 5.122226 6.015251 5.862930 4.746656 3.557335 35 H 6.804017 8.074535 8.405271 7.547486 6.171947 36 H 2.933092 4.252955 5.274951 5.285584 4.288871 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061618 8.690715 7.419080 6.433233 42 H 11.932217 12.932245 12.766460 11.558681 10.435734 43 H 11.063346 12.226193 12.334886 11.287935 10.022123 44 H 7.104896 8.264779 8.581050 7.804171 6.566985 45 H 5.426126 6.531029 6.836358 6.118696 4.925855 46 H 6.444849 7.430744 7.308450 6.149014 4.919341 47 H 6.777249 7.931300 8.083838 7.115965 5.805069 48 H 7.833632 8.935935 8.936106 7.821995 6.540056 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657081 6.495046 7.264916 7.268802 33 H 3.144010 3.636083 4.050622 4.069377 3.624416 34 H 3.196936 3.610561 4.996129 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054947 4.101711 36 H 7.302302 8.318025 9.605192 10.031164 9.213568 37 H 8.343075 9.152513 10.522659 11.167953 10.523642 38 H 10.065101 10.645766 12.031835 12.861313 12.395007 39 H 8.165891 8.204652 9.489157 10.621796 10.600092 40 H 5.909486 6.141809 7.481236 8.488878 8.328963 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980158 4.918410 4.974904 4.042821 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323533 3.655211 4.737293 5.442469 5.225148 47 H 4.009436 4.729169 5.642462 5.963498 5.409580 48 H 2.667163 3.192813 3.930584 4.238962 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436906 4.969703 4.928097 0.000000 35 H 2.830111 7.123371 4.804317 3.491885 0.000000 36 H 7.853693 8.695352 8.562193 5.242908 5.204745 37 H 9.145776 8.313474 9.276242 5.649021 6.816191 38 H 11.047799 9.062127 10.901302 7.037892 8.943668 39 H 9.458351 7.363712 9.485219 5.033757 8.086506 40 H 7.138384 6.441034 7.567664 2.774502 5.629791 41 H 3.369232 5.303931 4.179188 3.168277 4.521699 42 H 3.390745 8.052882 4.836600 6.932971 6.062348 43 H 2.135914 8.060530 4.146374 6.558652 4.573264 44 H 2.800120 5.152983 2.699870 3.637908 2.572082 45 H 4.103607 4.586089 3.797626 2.551772 3.016621 46 H 4.248955 7.402224 6.237035 2.666748 3.062500 47 H 4.430938 8.585876 6.843252 3.901285 2.516595 48 H 3.068138 7.892709 5.739324 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315597 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759575 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816826 10.106195 7.359037 5.454697 42 H 11.094024 12.251199 13.933165 11.597928 9.507678 43 H 9.722769 11.168823 13.144492 11.562322 9.247875 44 H 6.042567 7.113347 9.072066 8.320302 6.123846 45 H 4.824895 5.522081 7.348610 6.693101 4.614376 46 H 5.813774 6.882162 8.457146 6.374361 4.037606 47 H 5.374008 6.966388 8.862350 7.533006 5.145516 48 H 6.704007 8.113990 9.926097 8.087148 5.701070 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568103 7.197553 6.081197 1.773211 0.000000 46 H 3.496109 6.397851 6.060038 4.768068 4.402616 47 H 4.898592 6.877922 5.989142 4.920125 4.819582 48 H 3.556894 5.136205 4.548399 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715842020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000018 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000090 -0.000000810 -0.000000626 2 9 -0.000000016 0.000000025 -0.000000064 3 9 0.000000744 0.000001232 0.000000508 4 8 0.000000088 0.000000370 0.000000106 5 7 -0.000000527 0.000000522 0.000001102 6 7 -0.000000417 -0.000000205 0.000000257 7 7 -0.000000695 0.000000883 0.000001283 8 7 0.000000033 -0.000000370 -0.000000295 9 7 -0.000000388 -0.000000393 -0.000000125 10 6 -0.000000825 0.000000525 0.000001002 11 6 -0.000000120 -0.000000090 0.000000238 12 6 -0.000000341 0.000000227 0.000000425 13 6 0.000000223 -0.000000027 0.000000000 14 6 0.000000242 -0.000000134 -0.000000298 15 6 0.000000597 0.000000049 -0.000000521 16 6 0.000000086 -0.000000363 -0.000000291 17 6 -0.000000224 -0.000000908 -0.000000547 18 6 -0.000000118 -0.000000442 -0.000000602 19 6 -0.000000143 -0.000000471 -0.000000028 20 6 -0.000000223 -0.000000533 -0.000000385 21 6 -0.000000376 -0.000000831 -0.000000297 22 6 -0.000000590 -0.000000710 -0.000000341 23 6 -0.000000263 -0.000000485 -0.000000232 24 6 0.000000037 -0.000000222 -0.000000165 25 6 -0.000000041 -0.000000183 -0.000000319 26 6 0.000000283 0.000000394 0.000000148 27 6 0.000000454 0.000000686 0.000000260 28 6 0.000000646 0.000000909 0.000000275 29 6 0.000000537 0.000000838 0.000000350 30 6 0.000000374 0.000000523 0.000000180 31 6 0.000000292 0.000000305 0.000000007 32 1 -0.000000727 0.000000551 0.000001142 33 1 -0.000000410 0.000000396 0.000000677 34 1 0.000000105 0.000000121 -0.000000019 35 1 0.000000159 -0.000000244 -0.000000357 36 1 -0.000000381 -0.000001075 -0.000000762 37 1 -0.000000544 -0.000001058 -0.000000507 38 1 -0.000000620 -0.000000977 -0.000000387 39 1 0.000000133 0.000000033 -0.000000094 40 1 0.000000201 -0.000000032 -0.000000201 41 1 0.000000488 0.000000749 0.000000314 42 1 0.000000679 0.000001022 0.000000377 43 1 0.000000352 0.000000446 0.000000116 44 1 -0.000000349 -0.000000142 0.000000224 45 1 -0.000000382 -0.000000224 0.000000138 46 1 0.000000677 0.000000139 -0.000000438 47 1 0.000000670 -0.000000183 -0.000000750 48 1 0.000000709 0.000000167 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000068 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -4.77D-11 DEPred=-2.43D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.09735130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.676843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690077 2 9 0 -2.017276 10.804807 2.789888 3 9 0 2.371013 9.380272 -0.060158 4 8 0 1.086111 8.435269 4.457242 5 7 0 1.114041 11.201013 5.099610 6 7 0 2.097952 10.929544 5.983434 7 7 0 2.721431 12.601904 4.591102 8 7 0 -0.484289 7.381159 6.490651 9 7 0 3.759692 4.203453 11.983766 10 6 0 3.035324 11.794277 5.636911 11 6 0 1.504550 12.195388 4.278939 12 6 0 -0.112843 10.439033 5.104450 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348774 8.336833 4.372334 15 6 0 -1.355690 7.109373 3.451680 16 6 0 -1.468508 7.891453 5.803970 17 6 0 -2.181133 7.280770 8.049668 18 6 0 -0.860608 7.035203 7.770818 19 6 0 2.978832 4.687714 11.271181 20 6 0 0.126609 6.441837 8.683644 21 6 0 -0.106634 6.377034 10.065283 22 6 0 0.822414 5.801233 10.916235 23 6 0 2.016672 5.281574 10.396191 24 6 0 2.265169 5.349601 9.018680 25 6 0 1.326806 5.924771 8.175838 26 6 0 0.059175 9.650889 2.719801 27 6 0 1.176786 9.302219 1.959864 28 6 0 1.284512 9.731899 0.645654 29 6 0 0.311472 10.509839 0.036799 30 6 0 -0.808047 10.865458 0.782489 31 6 0 -0.913193 10.435052 2.095242 32 1 0 3.978301 11.847471 6.164127 33 1 0 0.877822 12.587124 3.489883 34 1 0 0.930478 8.013148 5.323459 35 1 0 -2.212017 8.965309 4.135452 36 1 0 -2.731224 7.072863 8.956079 37 1 0 -1.014804 6.796866 10.485659 38 1 0 0.635275 5.758249 11.983826 39 1 0 3.189850 4.949277 8.616831 40 1 0 1.514943 5.971733 7.109119 41 1 0 1.957080 8.698090 2.405426 42 1 0 0.430830 10.827306 -0.992943 43 1 0 -1.601440 11.471652 0.359181 44 1 0 -0.937900 11.093216 4.816805 45 1 0 -0.267777 10.114799 6.135104 46 1 0 -0.468140 6.498720 3.631731 47 1 0 -2.243985 6.499170 3.635060 48 1 0 -1.360441 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245679 4.790711 0.000000 5 N 5.435525 3.911130 5.614114 2.839499 0.000000 6 N 5.901500 5.210509 6.244983 3.094268 1.350156 7 N 7.622772 5.378594 5.668855 4.478061 2.191980 8 N 2.556527 5.269446 7.420398 2.777059 4.368173 9 N 9.351332 12.707424 13.182716 9.039075 10.166460 10 C 7.187357 5.883312 6.222967 4.058815 2.081342 11 C 6.600507 4.068692 5.244368 3.787529 1.347138 12 C 4.086388 3.019578 5.827838 2.423105 1.444258 13 C 4.035702 2.888187 4.881067 1.401871 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601634 2.954919 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256627 17 C 1.715562 6.333322 9.534109 4.991320 5.910103 18 C 2.544037 6.352752 8.790160 4.090194 5.328092 19 C 8.191613 11.589316 12.279609 8.003520 9.164541 20 C 3.984007 7.639902 9.493463 4.770419 6.039046 21 C 4.701755 8.728522 10.848168 6.091724 7.029846 22 C 6.076025 9.956762 11.648558 6.980421 7.942028 23 C 6.766863 10.229110 11.236553 6.788436 7.994265 24 C 6.296975 9.321827 9.933923 5.631896 7.136052 25 C 4.981517 8.000380 8.992357 4.493161 6.111234 26 C 5.262796 2.376571 3.625742 2.356061 3.029705 27 C 6.423864 3.626120 2.347927 2.645131 3.669790 28 C 7.592985 4.080524 1.342497 4.030981 4.693088 29 C 7.835978 3.617952 2.350964 4.944109 5.172416 30 C 6.920046 2.344263 3.608636 4.795567 4.737568 31 C 5.599677 1.355821 4.067471 3.684480 3.704403 32 H 7.964633 6.958418 6.885650 4.787624 3.123314 33 H 6.800491 3.471058 5.011617 4.268145 2.137364 34 H 4.126053 4.785562 5.738249 0.976084 3.200982 35 H 2.840241 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613647 6.055389 6.833743 37 H 4.426247 8.734611 11.373303 6.590905 7.275852 38 H 6.774121 10.818146 12.696039 8.001198 8.788933 39 H 7.122380 9.764971 9.777236 5.820657 7.467531 40 H 4.923665 7.381798 7.984331 3.644909 5.616424 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869627 4.505945 2.593898 5.987967 6.142119 43 H 7.358561 2.554592 4.508891 5.765123 5.469803 44 H 4.161938 2.314438 6.137414 3.360147 2.074142 45 H 3.484484 3.837620 6.773774 2.732957 2.039983 46 H 4.214184 4.653054 5.476695 2.616751 5.173927 47 H 3.468729 4.393657 6.576746 3.938781 5.960585 48 H 4.611242 3.474211 4.883683 3.353693 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165460 11.236701 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921082 0.000000 11 C 2.204493 1.320416 5.658971 11.327888 2.085245 12 C 2.429162 3.602034 3.377886 10.060018 3.468596 13 C 3.304728 4.413363 2.976944 10.026384 4.294694 14 C 4.604098 5.899598 2.479499 10.055602 5.724805 15 C 5.738565 6.934629 3.173099 10.363783 6.782666 16 C 4.688480 6.419890 1.304078 8.895240 5.961917 17 C 5.991114 8.019431 2.306489 7.761469 7.307843 18 C 5.207083 7.343688 1.378452 6.864030 6.510040 19 C 8.227799 10.359735 6.488553 1.162767 9.069257 20 C 5.596146 7.837629 2.462669 5.394484 6.811154 21 C 6.499773 8.758631 3.732142 4.832547 7.670000 22 C 7.229046 9.479594 4.877441 3.510003 8.287630 23 C 7.167887 9.369257 5.090806 2.592461 8.130418 24 C 6.354247 8.509261 4.251785 3.512689 7.318699 25 C 5.518066 7.705804 2.870711 4.835513 6.619387 26 C 4.054981 4.392933 4.434674 11.366152 4.686268 27 C 4.436874 4.494136 5.194003 11.538952 4.815100 28 C 5.530635 5.086081 6.543594 12.854688 5.677270 29 C 6.223353 5.561142 7.216237 13.942408 6.358490 30 C 5.958084 5.475216 6.695392 13.809966 6.260960 31 C 4.942626 4.912744 5.369343 12.587755 5.475555 32 H 2.100226 2.150186 6.322125 9.609734 1.081661 33 H 3.233278 2.147509 6.161333 12.277506 3.145338 34 H 3.209974 4.980014 1.939926 8.177891 4.338844 35 H 5.084200 6.145839 3.322881 10.951375 6.147522 36 H 6.857956 8.908129 3.349940 7.715724 8.158536 37 H 6.858448 9.077649 4.072215 5.636127 8.055309 38 H 8.055212 10.287859 5.836286 3.489895 9.081696 39 H 6.624999 8.659596 4.892237 3.495315 7.467116 40 H 5.117320 7.194108 2.523076 5.650477 6.195238 41 H 4.219167 4.538852 4.937980 10.732928 4.603420 42 H 7.173533 6.291073 8.289605 14.944957 7.188420 43 H 6.753636 6.154172 7.454870 14.720714 7.032645 44 H 3.256411 3.964566 4.097181 10.995523 4.117108 45 H 2.506689 4.183897 2.765154 9.239662 3.738893 46 H 5.634496 6.952885 2.992053 9.638428 6.658673 47 H 6.632910 7.925448 3.468261 10.536382 7.740586 48 H 6.093631 6.953548 4.180965 11.328251 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788189 4.820246 3.915466 4.674637 18 C 6.664435 4.388020 4.275554 3.671817 4.348053 19 C 10.364851 8.981353 8.941569 8.924031 9.262673 20 C 7.375873 5.370804 5.290337 4.935095 5.478711 21 C 8.362472 6.411688 6.534262 6.147633 6.770245 22 C 9.241441 7.494047 7.602559 7.346153 7.885110 23 C 9.245749 7.690041 7.640430 7.546369 7.933468 24 C 8.361130 6.846784 6.609624 6.600960 6.870147 25 C 7.384988 5.646642 5.353182 5.238645 5.560282 26 C 3.315795 2.517402 1.524938 2.537701 2.999465 27 C 3.722361 3.583840 2.533580 3.623594 3.667086 28 C 4.395220 4.725833 3.809248 4.771639 4.660695 29 C 4.718078 5.085877 4.353233 5.125938 5.099412 30 C 4.397952 4.398238 3.851349 4.424175 4.640330 31 C 3.703080 3.113826 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221578 6.626675 7.632719 33 H 1.081136 2.864008 3.581318 4.878671 5.915724 34 H 4.348760 2.649793 1.923948 2.490863 3.089811 35 H 4.926142 2.741779 2.169480 1.093748 2.155305 36 H 8.127588 5.746482 5.879531 4.951717 5.673785 37 H 8.603172 6.560207 6.823123 6.313143 7.049165 38 H 10.077584 8.354354 8.563926 8.277702 8.864931 39 H 8.611833 7.306299 6.952695 7.077456 7.211570 40 H 6.836952 5.159957 4.636929 4.613520 4.786609 41 H 3.993236 3.821020 2.723372 3.863664 3.820093 42 H 5.551330 6.133885 5.437070 6.177026 6.063774 43 H 5.053264 5.079351 4.700524 5.098660 5.352889 44 H 2.733066 1.091520 2.188689 2.822060 4.231916 45 H 3.303838 1.091503 2.178040 2.727100 4.173356 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849306 4.714169 3.515363 2.173012 1.093181 48 H 5.880294 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381996 28 C 6.129811 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873346 8.218713 7.969339 12.748241 9.103311 31 C 4.531328 6.856556 6.616185 11.505547 7.773931 32 H 6.741478 7.896116 7.011021 8.851162 7.099604 33 H 5.736688 7.635852 7.223044 11.285545 8.081091 34 H 2.449661 4.201276 3.186523 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517762 8.777421 8.669675 13.640838 9.878354 44 H 3.392245 5.150901 5.019924 9.901021 6.141739 45 H 2.548464 3.918954 3.537077 8.146963 4.487900 46 H 2.767501 4.802511 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577742 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727494 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334806 11.445418 11.470923 10.378063 9.144922 31 C 8.979956 10.114076 10.200402 9.159574 7.895180 32 H 7.863294 8.312590 8.054152 7.301069 6.793805 33 H 9.097817 10.059926 10.117566 9.212713 8.157616 34 H 5.122243 6.015263 5.862928 4.746635 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690710 7.419058 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063363 12.226206 12.334884 11.287918 10.022107 44 H 7.104921 8.264796 8.581039 7.804135 6.566949 45 H 5.426155 6.531047 6.836346 6.118655 4.925811 46 H 6.444850 7.430748 7.308464 6.149038 4.919365 47 H 6.777238 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495051 7.264918 7.268803 33 H 3.143992 3.636061 4.050598 4.069355 3.624399 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343106 9.152543 10.522688 11.167983 10.523674 38 H 10.065123 10.645787 12.031855 12.861334 12.395028 39 H 8.165858 8.204616 9.489122 10.621763 10.600061 40 H 5.909447 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042826 45 H 3.462139 4.492180 5.717541 6.138478 5.431931 46 H 3.323529 3.655205 4.737287 5.442464 5.225143 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127966 4.160726 0.000000 34 H 4.436906 4.969706 4.928086 0.000000 35 H 2.830114 7.123371 4.804311 3.491884 0.000000 36 H 7.853702 8.695378 8.562219 5.242912 5.204745 37 H 9.145809 8.313564 9.276314 5.649051 6.816201 38 H 11.047821 9.062193 10.901351 7.037912 8.943673 39 H 9.458320 7.363592 9.485134 5.033722 8.086497 40 H 7.138349 6.440919 7.567575 2.774447 5.629781 41 H 3.369232 5.303939 4.179166 3.168276 4.521699 42 H 3.390745 8.052884 4.836578 6.932970 6.062352 43 H 2.135914 8.060530 4.146361 6.558652 4.573268 44 H 2.800124 5.152981 2.699876 3.637906 2.572081 45 H 4.103609 4.586085 3.797629 2.551768 3.016621 46 H 4.248951 7.402230 6.237019 2.666752 3.062500 47 H 4.430938 8.585880 6.843240 3.901286 2.516596 48 H 3.068134 7.892715 5.739308 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358999 5.454652 42 H 11.094028 12.251229 13.933186 11.597895 9.507645 43 H 9.722778 11.168855 13.144514 11.562293 9.247844 44 H 6.042585 7.113399 9.072098 8.320247 6.123785 45 H 4.824919 5.522142 7.348645 6.693038 4.614303 46 H 5.813765 6.882155 8.457146 6.374393 4.037643 47 H 5.373990 6.966364 8.862336 7.533045 5.145563 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464559 5.974722 4.522600 0.000000 45 H 4.568101 7.197553 6.081200 1.773212 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898590 6.877922 5.989142 4.920125 4.819584 48 H 3.556896 5.136203 4.548395 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717669111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000018 -0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2403 567. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000200 -0.000000728 -0.000000682 2 9 0.000000127 -0.000000040 -0.000000022 3 9 0.000000826 0.000001206 0.000000446 4 8 0.000000291 0.000000209 0.000000124 5 7 -0.000000239 -0.000000209 -0.000000029 6 7 -0.000000673 0.000000778 0.000001093 7 7 -0.000000391 0.000000242 0.000000693 8 7 -0.000000047 -0.000000244 -0.000000246 9 7 -0.000000284 -0.000000409 -0.000000058 10 6 -0.000000400 0.000000313 0.000001007 11 6 -0.000000905 0.000000927 0.000001370 12 6 -0.000000233 -0.000000292 -0.000000012 13 6 -0.000000027 0.000000298 0.000000095 14 6 0.000000194 -0.000000135 -0.000000355 15 6 0.000000602 -0.000000038 -0.000000489 16 6 0.000000101 -0.000000418 -0.000000485 17 6 -0.000000125 -0.000000817 -0.000000683 18 6 -0.000000074 -0.000000700 -0.000000347 19 6 -0.000000397 -0.000000427 -0.000000213 20 6 -0.000000155 -0.000000526 -0.000000371 21 6 -0.000000403 -0.000000768 -0.000000525 22 6 -0.000000322 -0.000000790 -0.000000335 23 6 -0.000000280 -0.000000426 -0.000000230 24 6 -0.000000123 -0.000000182 -0.000000208 25 6 0.000000032 -0.000000295 -0.000000144 26 6 0.000000233 0.000000349 0.000000117 27 6 0.000000465 0.000000699 0.000000270 28 6 0.000000552 0.000000930 0.000000417 29 6 0.000000596 0.000000834 0.000000255 30 6 0.000000370 0.000000527 0.000000164 31 6 0.000000136 0.000000302 0.000000167 32 1 -0.000000677 0.000000542 0.000001124 33 1 -0.000000366 0.000000416 0.000000776 34 1 0.000000119 0.000000137 0.000000063 35 1 0.000000122 -0.000000240 -0.000000374 36 1 -0.000000309 -0.000001106 -0.000000719 37 1 -0.000000550 -0.000001000 -0.000000483 38 1 -0.000000610 -0.000000954 -0.000000366 39 1 0.000000086 0.000000016 -0.000000048 40 1 0.000000160 -0.000000055 -0.000000167 41 1 0.000000480 0.000000778 0.000000289 42 1 0.000000687 0.000001018 0.000000370 43 1 0.000000327 0.000000446 0.000000144 44 1 -0.000000347 -0.000000118 0.000000148 45 1 -0.000000411 -0.000000201 0.000000122 46 1 0.000000658 0.000000149 -0.000000464 47 1 0.000000663 -0.000000177 -0.000000752 48 1 0.000000721 0.000000181 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000070 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -2.23D-11 DEPred=-2.68D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.15782070D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -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 0.000022 0.000004 NO Predicted change in Energy=-2.011359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690077 2 9 0 -2.017280 10.804797 2.789885 3 9 0 2.371019 9.380283 -0.060157 4 8 0 1.086115 8.435275 4.457243 5 7 0 1.114031 11.201019 5.099615 6 7 0 2.097939 10.929553 5.983443 7 7 0 2.721419 12.601913 4.591113 8 7 0 -0.484286 7.381154 6.490647 9 7 0 3.759685 4.203436 11.983763 10 6 0 3.035313 11.794284 5.636921 11 6 0 1.504537 12.195402 4.278953 12 6 0 -0.112850 10.439033 5.104447 13 6 0 -0.055270 9.197291 4.171209 14 6 0 -1.348769 8.336827 4.372330 15 6 0 -1.355676 7.109366 3.451678 16 6 0 -1.468504 7.891450 5.803966 17 6 0 -2.181126 7.280782 8.049670 18 6 0 -0.860603 7.035206 7.770817 19 6 0 2.978827 4.687700 11.271179 20 6 0 0.126612 6.441837 8.683643 21 6 0 -0.106616 6.377068 10.065286 22 6 0 0.822430 5.801263 10.916238 23 6 0 2.016669 5.281565 10.396189 24 6 0 2.265151 5.349558 9.018673 25 6 0 1.326791 5.924733 8.175831 26 6 0 0.059177 9.650889 2.719800 27 6 0 1.176790 9.302224 1.959864 28 6 0 1.284515 9.731904 0.645654 29 6 0 0.311473 10.509840 0.036798 30 6 0 -0.808049 10.865454 0.782486 31 6 0 -0.913195 10.435047 2.095240 32 1 0 3.978289 11.847478 6.164138 33 1 0 0.877809 12.587141 3.489898 34 1 0 0.930483 8.013153 5.323460 35 1 0 -2.212015 8.965299 4.135444 36 1 0 -2.731215 7.072880 8.956083 37 1 0 -1.014769 6.796932 10.485664 38 1 0 0.635305 5.758306 11.983832 39 1 0 3.189817 4.949205 8.616821 40 1 0 1.514915 5.971669 7.109109 41 1 0 1.957087 8.698099 2.405427 42 1 0 0.430829 10.827307 -0.992944 43 1 0 -1.601445 11.471643 0.359178 44 1 0 -0.937908 11.093213 4.816796 45 1 0 -0.267790 10.114799 6.135100 46 1 0 -0.468125 6.498716 3.631733 47 1 0 -2.243969 6.499159 3.635056 48 1 0 -1.360425 7.415289 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435508 3.911131 5.614120 2.839499 0.000000 6 N 5.901482 5.210509 6.244991 3.094268 1.350156 7 N 7.622755 5.378598 5.668862 4.478059 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368175 9 N 9.351331 12.707426 13.182721 9.039078 10.166471 10 C 7.187338 5.883314 6.222973 4.058812 2.081342 11 C 6.600491 4.068697 5.244384 3.787535 1.347137 12 C 4.086374 3.019575 5.827838 2.423105 1.444259 13 C 4.035696 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879844 2.438353 3.846807 15 C 3.717681 3.812073 5.601635 2.954919 5.055371 16 C 1.739097 4.227698 7.165648 2.938621 4.256624 17 C 1.715563 6.333314 9.534108 4.991317 5.910088 18 C 2.544038 6.352747 8.790160 4.090193 5.328086 19 C 8.191612 11.589318 12.279614 8.003524 9.164550 20 C 3.984007 7.639900 9.493464 4.770419 6.039045 21 C 4.701756 8.728509 10.848160 6.091713 7.029820 22 C 6.076025 9.956752 11.648552 6.980413 7.942008 23 C 6.766862 10.229110 11.236557 6.788438 7.994272 24 C 6.296973 9.321837 9.933938 5.631911 7.136084 25 C 4.981516 8.000390 8.992371 4.493177 6.111265 26 C 5.262792 2.376571 3.625742 2.356062 3.029709 27 C 6.423861 3.626120 2.347927 2.645132 3.669794 28 C 7.592982 4.080524 1.342497 4.030982 4.693093 29 C 7.835973 3.617952 2.350964 4.944110 5.172421 30 C 6.920039 2.344263 3.608636 4.795567 4.737572 31 C 5.599669 1.355821 4.067471 3.684480 3.704406 32 H 7.964615 6.958420 6.885652 4.787618 3.123315 33 H 6.800477 3.471066 5.011637 4.268154 2.137364 34 H 4.126051 4.785561 5.738251 0.976084 3.200982 35 H 2.840240 2.287401 6.227318 3.355912 4.121971 36 H 2.450495 7.242852 10.613646 6.055385 6.833724 37 H 4.426248 8.734588 11.373285 6.590884 7.275803 38 H 6.774122 10.818130 12.696027 8.001184 8.788900 39 H 7.122378 9.764989 9.777261 5.820682 7.467584 40 H 4.923662 7.381817 7.984356 3.644944 5.616482 41 H 6.563624 4.514596 2.591490 2.244463 3.772797 42 H 8.869623 4.505946 2.593898 5.987968 6.142125 43 H 7.358553 2.554592 4.508891 5.765124 5.469807 44 H 4.161925 2.314432 6.137410 3.360147 2.074141 45 H 3.484463 3.837613 6.773776 2.732959 2.039984 46 H 4.214193 4.653055 5.476698 2.616752 5.173929 47 H 3.468744 4.393657 6.576746 3.938782 5.960585 48 H 4.611250 3.474214 4.883681 3.353692 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165472 11.236711 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921093 0.000000 11 C 2.204493 1.320416 5.658975 11.327900 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304729 4.413363 2.976945 10.026388 4.294693 14 C 4.604097 5.899598 2.479498 10.055602 5.724803 15 C 5.738565 6.934630 3.173094 10.363774 6.782664 16 C 4.688476 6.419886 1.304078 8.895240 5.961911 17 C 5.991095 8.019414 2.306489 7.761468 7.307824 18 C 5.207074 7.343680 1.378451 6.864029 6.510031 19 C 8.227809 10.359744 6.488553 1.162767 9.069266 20 C 5.596142 7.837625 2.462670 5.394483 6.811148 21 C 6.499740 8.758598 3.732139 4.832547 7.669965 22 C 7.229021 9.479568 4.877439 3.510003 8.287601 23 C 7.167893 9.369262 5.090806 2.592461 8.130423 24 C 6.354284 8.509296 4.251788 3.512689 7.318736 25 C 5.518103 7.705837 2.870715 4.835512 6.619421 26 C 4.054984 4.392937 4.434674 11.366156 4.686270 27 C 4.436880 4.494140 5.194004 11.538957 4.815103 28 C 5.530642 5.086088 6.543594 12.854693 5.677275 29 C 6.223360 5.561151 7.216237 13.942412 6.358497 30 C 5.958089 5.475224 6.695392 13.809970 6.260966 31 C 4.942630 4.912750 5.369342 12.587759 5.475559 32 H 2.100226 2.150186 6.322122 9.609745 1.081661 33 H 3.233278 2.147509 6.161339 12.277518 3.145338 34 H 3.209972 4.980011 1.939928 8.177894 4.338839 35 H 5.084201 6.145842 3.322882 10.951376 6.147523 36 H 6.857933 8.908108 3.349940 7.715720 8.158513 37 H 6.858390 9.077590 4.072209 5.636127 8.055247 38 H 8.055171 10.287815 5.836283 3.489896 9.081649 39 H 6.625062 8.659658 4.892241 3.495313 7.467181 40 H 5.117388 7.194171 2.523083 5.650477 6.195304 41 H 4.219173 4.538853 4.937982 10.732933 4.603421 42 H 7.173541 6.291083 8.289605 14.944961 7.188428 43 H 6.753641 6.154181 7.454869 14.720717 7.032652 44 H 3.256412 3.964566 4.097186 10.995536 4.117109 45 H 2.506691 4.183899 2.765158 9.239676 3.738896 46 H 5.634495 6.952885 2.992047 9.638417 6.658670 47 H 6.632909 7.925449 3.468257 10.536371 7.740583 48 H 6.093632 6.953550 4.180961 11.328242 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534376 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208044 4.788178 4.820241 3.915466 4.674642 18 C 6.664430 4.388018 4.275553 3.671816 4.348052 19 C 10.364861 8.981362 8.941573 8.924030 9.262666 20 C 7.375872 5.370806 5.290337 4.935094 5.478707 21 C 8.362444 6.411670 6.534251 6.147629 6.770245 22 C 9.241420 7.494036 7.602551 7.346150 7.885109 23 C 9.245756 7.690049 7.640433 7.546368 7.933461 24 C 8.361164 6.846810 6.609638 6.600962 6.870135 25 C 7.385022 5.646669 5.353198 5.238648 5.560271 26 C 3.315806 2.517401 1.524938 2.537701 2.999466 27 C 3.722374 3.583840 2.533580 3.623594 3.667086 28 C 4.395235 4.725833 3.809248 4.771639 4.660696 29 C 4.718093 5.085876 4.353233 5.125936 5.099413 30 C 4.397965 4.398236 3.851348 4.424173 4.640331 31 C 3.703090 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454670 5.221576 6.626673 7.632714 33 H 1.081136 2.864008 3.581327 4.878678 5.915736 34 H 4.348764 2.649794 1.923948 2.490864 3.089810 35 H 4.926146 2.741779 2.169481 1.093748 2.155305 36 H 8.127568 5.746470 5.879526 4.951718 5.673792 37 H 8.603119 6.560172 6.823101 6.313136 7.049170 38 H 10.077547 8.354333 8.563913 8.277698 8.864932 39 H 8.611890 7.306340 6.952719 7.077461 7.211554 40 H 6.837013 5.160003 4.636958 4.613525 4.786591 41 H 3.993248 3.821021 2.723372 3.863665 3.820093 42 H 5.551345 6.133884 5.437069 6.177025 6.063774 43 H 5.053275 5.079348 4.700523 5.098658 5.352889 44 H 2.733063 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091503 2.178040 2.727097 4.173354 46 H 6.063210 4.221516 2.782766 2.168563 1.092273 47 H 6.849313 4.714168 3.515363 2.173011 1.093181 48 H 5.880303 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534524 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873343 8.218708 7.969336 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505550 7.773930 32 H 6.741471 7.896096 7.011010 8.851170 7.099596 33 H 5.736690 7.635839 7.223041 11.285556 8.081091 34 H 2.449661 4.201273 3.186522 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784109 6.917900 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392245 5.150892 5.019924 9.901033 6.141743 45 H 2.548459 3.918939 3.537074 8.146976 4.487903 46 H 2.767501 4.802516 4.192120 8.574519 5.087115 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.939998 6.727507 27 C 8.712148 9.622834 9.383105 8.163019 7.075888 28 C 10.095525 11.006741 10.743113 9.501266 8.438003 29 C 10.854730 11.865664 11.728577 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144933 31 C 8.979944 10.114068 10.200404 9.159586 7.895192 32 H 7.863255 8.312557 8.054155 7.301108 6.793840 33 H 9.097792 10.059907 10.117573 9.212746 8.157649 34 H 5.122232 6.015255 5.862930 4.746649 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690715 7.419074 6.433226 42 H 11.932222 12.932250 12.766460 11.558675 10.435728 43 H 11.063351 12.226197 12.334886 11.287930 10.022118 44 H 7.104908 8.264788 8.581049 7.804161 6.566975 45 H 5.426137 6.531037 6.836357 6.118685 4.925842 46 H 6.444850 7.430746 7.308455 6.149023 4.919350 47 H 6.777245 7.931297 8.083842 7.115974 5.805078 48 H 7.833632 8.935937 8.936110 7.822001 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657086 6.495054 7.264923 7.268808 33 H 3.144008 3.636079 4.050618 4.069375 3.624417 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605192 10.031165 9.213569 37 H 8.343086 9.152524 10.522669 11.167964 10.523653 38 H 10.065109 10.645774 12.031843 12.861321 12.395014 39 H 8.165880 8.204641 9.489146 10.621785 10.600082 40 H 5.909473 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042820 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323531 3.655208 4.737290 5.442467 5.225146 47 H 4.009436 4.729169 5.642461 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127982 4.160726 0.000000 34 H 4.436906 4.969699 4.928092 0.000000 35 H 2.830111 7.123371 4.804319 3.491885 0.000000 36 H 7.853696 8.695354 8.562202 5.242909 5.204745 37 H 9.145787 8.313497 9.276266 5.649031 6.816194 38 H 11.047806 9.062141 10.901317 7.037899 8.943670 39 H 9.458340 7.363662 9.485188 5.033745 8.086504 40 H 7.138372 6.440987 7.567633 2.774483 5.629788 41 H 3.369232 5.303937 4.179182 3.168277 4.521699 42 H 3.390745 8.052890 4.836598 6.932971 6.062349 43 H 2.135914 8.060536 4.146377 6.558652 4.573264 44 H 2.800118 5.152984 2.699872 3.637907 2.572082 45 H 4.103606 4.586088 3.797626 2.551771 3.016618 46 H 4.248953 7.402224 6.237032 2.666751 3.062500 47 H 4.430938 8.585876 6.843251 3.901286 2.516596 48 H 3.068136 7.892711 5.739323 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359025 5.454682 42 H 11.094025 12.251210 13.933173 11.597918 9.507667 43 H 9.722771 11.168834 13.144499 11.562313 9.247864 44 H 6.042576 7.113368 9.072080 8.320285 6.123827 45 H 4.824901 5.522103 7.348624 6.693082 4.614353 46 H 5.813771 6.882160 8.457146 6.374373 4.037619 47 H 5.374002 6.966379 8.862345 7.533019 5.145533 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974716 4.522593 0.000000 45 H 4.568104 7.197552 6.081196 1.773211 0.000000 46 H 3.496107 6.397848 6.060036 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920126 4.819581 48 H 3.556894 5.136203 4.548397 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716042563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000013 -0.000000843 -0.000000594 2 9 -0.000000043 0.000000028 -0.000000071 3 9 0.000000746 0.000001236 0.000000504 4 8 0.000000092 0.000000358 0.000000096 5 7 -0.000000667 0.000000720 0.000001124 6 7 -0.000000300 -0.000000387 0.000000267 7 7 -0.000000867 0.000000961 0.000001448 8 7 0.000000094 -0.000000353 -0.000000450 9 7 -0.000000394 -0.000000384 -0.000000134 10 6 -0.000000835 0.000000572 0.000000875 11 6 0.000000102 -0.000000253 0.000000106 12 6 -0.000000332 0.000000199 0.000000468 13 6 0.000000219 0.000000050 -0.000000020 14 6 0.000000230 -0.000000142 -0.000000265 15 6 0.000000596 0.000000060 -0.000000517 16 6 0.000000025 -0.000000319 -0.000000358 17 6 -0.000000350 -0.000000876 -0.000000552 18 6 -0.000000200 -0.000000454 -0.000000466 19 6 -0.000000182 -0.000000452 -0.000000062 20 6 -0.000000188 -0.000000560 -0.000000310 21 6 -0.000000402 -0.000000804 -0.000000324 22 6 -0.000000538 -0.000000744 -0.000000348 23 6 -0.000000246 -0.000000498 -0.000000196 24 6 0.000000042 -0.000000228 -0.000000141 25 6 -0.000000018 -0.000000209 -0.000000317 26 6 0.000000314 0.000000394 0.000000134 27 6 0.000000438 0.000000688 0.000000256 28 6 0.000000628 0.000000908 0.000000297 29 6 0.000000538 0.000000842 0.000000349 30 6 0.000000383 0.000000512 0.000000177 31 6 0.000000330 0.000000310 0.000000002 32 1 -0.000000761 0.000000544 0.000001142 33 1 -0.000000414 0.000000386 0.000000670 34 1 0.000000117 0.000000107 -0.000000004 35 1 0.000000169 -0.000000267 -0.000000350 36 1 -0.000000337 -0.000001085 -0.000000775 37 1 -0.000000536 -0.000001038 -0.000000512 38 1 -0.000000611 -0.000000968 -0.000000383 39 1 0.000000128 0.000000024 -0.000000086 40 1 0.000000189 -0.000000026 -0.000000240 41 1 0.000000497 0.000000755 0.000000315 42 1 0.000000679 0.000001019 0.000000381 43 1 0.000000347 0.000000447 0.000000120 44 1 -0.000000346 -0.000000134 0.000000212 45 1 -0.000000396 -0.000000216 0.000000195 46 1 0.000000684 0.000000133 -0.000000441 47 1 0.000000677 -0.000000177 -0.000000750 48 1 0.000000714 0.000000162 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000078 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= 3.14D-11 DEPred=-2.01D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.46051452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000021 0.000004 NO Predicted change in Energy=-2.341385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976560 6.690077 2 9 0 -2.017276 10.804807 2.789889 3 9 0 2.371014 9.380273 -0.060157 4 8 0 1.086111 8.435269 4.457242 5 7 0 1.114041 11.201014 5.099608 6 7 0 2.097955 10.929545 5.983429 7 7 0 2.721426 12.601909 4.591099 8 7 0 -0.484289 7.381158 6.490651 9 7 0 3.759691 4.203450 11.983766 10 6 0 3.035324 11.794280 5.636906 11 6 0 1.504547 12.195390 4.278938 12 6 0 -0.112843 10.439032 5.104451 13 6 0 -0.055271 9.197290 4.171211 14 6 0 -1.348773 8.336832 4.372334 15 6 0 -1.355688 7.109373 3.451680 16 6 0 -1.468508 7.891453 5.803970 17 6 0 -2.181133 7.280771 8.049669 18 6 0 -0.860608 7.035203 7.770818 19 6 0 2.978831 4.687712 11.271181 20 6 0 0.126609 6.441837 8.683645 21 6 0 -0.106634 6.377035 10.065284 22 6 0 0.822414 5.801234 10.916236 23 6 0 2.016671 5.281572 10.396191 24 6 0 2.265167 5.349597 9.018680 25 6 0 1.326804 5.924768 8.175838 26 6 0 0.059176 9.650889 2.719802 27 6 0 1.176787 9.302219 1.959865 28 6 0 1.284513 9.731899 0.645655 29 6 0 0.311473 10.509840 0.036800 30 6 0 -0.808046 10.865458 0.782490 31 6 0 -0.913193 10.435052 2.095243 32 1 0 3.978301 11.847476 6.164120 33 1 0 0.877816 12.587126 3.489883 34 1 0 0.930479 8.013147 5.323459 35 1 0 -2.212017 8.965309 4.135452 36 1 0 -2.731224 7.072864 8.956079 37 1 0 -1.014802 6.796870 10.485660 38 1 0 0.635276 5.758251 11.983827 39 1 0 3.189847 4.949272 8.616831 40 1 0 1.514941 5.971728 7.109119 41 1 0 1.957081 8.698090 2.405427 42 1 0 0.430831 10.827307 -0.992942 43 1 0 -1.601439 11.471652 0.359182 44 1 0 -0.937901 11.093215 4.816807 45 1 0 -0.267775 10.114798 6.135105 46 1 0 -0.468139 6.498719 3.631732 47 1 0 -2.243983 6.499169 3.635060 48 1 0 -1.360439 7.415298 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245679 4.790710 0.000000 5 N 5.435524 3.911129 5.614113 2.839500 0.000000 6 N 5.901503 5.210507 6.244977 3.094267 1.350156 7 N 7.622771 5.378590 5.668854 4.478064 2.191980 8 N 2.556527 5.269446 7.420398 2.777059 4.368175 9 N 9.351332 12.707424 13.182716 9.039075 10.166464 10 C 7.187358 5.883309 6.222963 4.058816 2.081342 11 C 6.600506 4.068688 5.244368 3.787531 1.347138 12 C 4.086387 3.019579 5.827838 2.423105 1.444258 13 C 4.035701 2.888187 4.881067 1.401872 2.498824 14 C 2.847079 3.006980 5.879844 2.438352 3.846806 15 C 3.717673 3.812073 5.601634 2.954918 5.055369 16 C 1.739097 4.227702 7.165648 2.938621 4.256628 17 C 1.715562 6.333322 9.534109 4.991320 5.910104 18 C 2.544037 6.352751 8.790160 4.090194 5.328093 19 C 8.191613 11.589317 12.279610 8.003521 9.164544 20 C 3.984007 7.639902 9.493463 4.770419 6.039049 21 C 4.701755 8.728522 10.848168 6.091724 7.029847 22 C 6.076025 9.956762 11.648557 6.980421 7.942029 23 C 6.766863 10.229110 11.236553 6.788436 7.994268 24 C 6.296975 9.321828 9.933924 5.631897 7.136056 25 C 4.981517 8.000381 8.992358 4.493162 6.111238 26 C 5.262796 2.376571 3.625742 2.356061 3.029704 27 C 6.423863 3.626120 2.347927 2.645131 3.669788 28 C 7.592985 4.080524 1.342497 4.030981 4.693086 29 C 7.835977 3.617952 2.350964 4.944109 5.172414 30 C 6.920045 2.344263 3.608636 4.795567 4.737566 31 C 5.599676 1.355821 4.067471 3.684480 3.704401 32 H 7.964636 6.958415 6.885644 4.787625 3.123314 33 H 6.800488 3.471054 5.011620 4.268148 2.137364 34 H 4.126053 4.785562 5.738249 0.976084 3.200984 35 H 2.840241 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613647 6.055389 6.833744 37 H 4.426247 8.734610 11.373302 6.590904 7.275851 38 H 6.774121 10.818145 12.696038 8.001197 8.788933 39 H 7.122380 9.764972 9.777238 5.820658 7.467537 40 H 4.923665 7.381799 7.984332 3.644911 5.616430 41 H 6.563624 4.514596 2.591490 2.244461 3.772792 42 H 8.869627 4.505945 2.593898 5.987967 6.142117 43 H 7.358560 2.554592 4.508891 5.765123 5.469801 44 H 4.161935 2.314439 6.137415 3.360147 2.074141 45 H 3.484484 3.837622 6.773774 2.732956 2.039984 46 H 4.214185 4.653054 5.476695 2.616751 5.173927 47 H 3.468730 4.393657 6.576746 3.938781 5.960585 48 H 4.611243 3.474212 4.883682 3.353692 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417726 6.414136 0.000000 9 N 9.165465 11.236708 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921090 0.000000 11 C 2.204493 1.320416 5.658973 11.327893 2.085245 12 C 2.429162 3.602034 3.377886 10.060018 3.468596 13 C 3.304727 4.413364 2.976944 10.026384 4.294694 14 C 4.604098 5.899598 2.479498 10.055602 5.724805 15 C 5.738564 6.934630 3.173098 10.363782 6.782666 16 C 4.688482 6.419891 1.304078 8.895240 5.961919 17 C 5.991118 8.019433 2.306489 7.761469 7.307846 18 C 5.207087 7.343691 1.378452 6.864030 6.510045 19 C 8.227803 10.359743 6.488553 1.162767 9.069265 20 C 5.596150 7.837633 2.462670 5.394484 6.811159 21 C 6.499776 8.758634 3.732142 4.832547 7.670004 22 C 7.229050 9.479598 4.877441 3.510003 8.287635 23 C 7.167892 9.369264 5.090806 2.592461 8.130425 24 C 6.354253 8.509270 4.251785 3.512689 7.318707 25 C 5.518072 7.705811 2.870711 4.835513 6.619395 26 C 4.054978 4.392932 4.434674 11.366152 4.686265 27 C 4.436870 4.494136 5.194003 11.538952 4.815097 28 C 5.530631 5.086079 6.543594 12.854688 5.677265 29 C 6.223348 5.561139 7.216237 13.942408 6.358485 30 C 5.958080 5.475212 6.695392 13.809966 6.260955 31 C 4.942624 4.912741 5.369343 12.587755 5.475551 32 H 2.100226 2.150186 6.322130 9.609744 1.081661 33 H 3.233278 2.147509 6.161334 12.277510 3.145338 34 H 3.209975 4.980018 1.939926 8.177891 4.338846 35 H 5.084201 6.145839 3.322881 10.951375 6.147522 36 H 6.857959 8.908130 3.349940 7.715724 8.158539 37 H 6.858450 9.077650 4.072215 5.636127 8.055312 38 H 8.055215 10.287862 5.836286 3.489895 9.081700 39 H 6.625006 8.659606 4.892237 3.495314 7.467126 40 H 5.117327 7.194117 2.523076 5.650477 6.195247 41 H 4.219163 4.538853 4.937980 10.732929 4.603418 42 H 7.173529 6.291070 8.289605 14.944957 7.188415 43 H 6.753633 6.154167 7.454870 14.720714 7.032641 44 H 3.256412 3.964565 4.097180 10.995523 4.117107 45 H 2.506690 4.183897 2.765154 9.239661 3.738893 46 H 5.634495 6.952886 2.992053 9.638426 6.658674 47 H 6.632910 7.925448 3.468261 10.536381 7.740586 48 H 6.093629 6.953547 4.180965 11.328250 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799857 2.546127 1.566521 0.000000 15 C 5.893460 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481460 17 C 7.208060 4.788188 4.820246 3.915466 4.674637 18 C 6.664437 4.388020 4.275554 3.671817 4.348053 19 C 10.364855 8.981353 8.941569 8.924031 9.262672 20 C 7.375875 5.370804 5.290337 4.935095 5.478710 21 C 8.362473 6.411686 6.534262 6.147633 6.770245 22 C 9.241443 7.494046 7.602558 7.346153 7.885109 23 C 9.245753 7.690041 7.640430 7.546369 7.933467 24 C 8.361135 6.846785 6.609625 6.600960 6.870145 25 C 7.384993 5.646643 5.353183 5.238645 5.560281 26 C 3.315794 2.517402 1.524938 2.537701 2.999465 27 C 3.722360 3.583840 2.533580 3.623594 3.667086 28 C 4.395218 4.725833 3.809248 4.771639 4.660695 29 C 4.718075 5.085877 4.353233 5.125938 5.099413 30 C 4.397949 4.398238 3.851349 4.424175 4.640331 31 C 3.703077 3.113826 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221578 6.626676 7.632719 33 H 1.081136 2.864008 3.581319 4.878670 5.915723 34 H 4.348763 2.649793 1.923948 2.490863 3.089810 35 H 4.926140 2.741779 2.169481 1.093748 2.155305 36 H 8.127588 5.746482 5.879531 4.951717 5.673785 37 H 8.603171 6.560205 6.823122 6.313143 7.049166 38 H 10.077585 8.354352 8.563925 8.277702 8.864931 39 H 8.611840 7.306301 6.952697 7.077456 7.211568 40 H 6.836959 5.159959 4.636930 4.613520 4.786607 41 H 3.993236 3.821020 2.723372 3.863664 3.820093 42 H 5.551327 6.133885 5.437070 6.177026 6.063774 43 H 5.053260 5.079351 4.700524 5.098660 5.352889 44 H 2.733065 1.091520 2.188689 2.822059 4.231916 45 H 3.303838 1.091504 2.178040 2.727101 4.173357 46 H 6.063202 4.221516 2.782765 2.168563 1.092273 47 H 6.849306 4.714169 3.515363 2.173012 1.093181 48 H 5.880292 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309394 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381997 28 C 6.129811 8.534527 7.914649 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969339 12.748241 9.103311 31 C 4.531328 6.856555 6.616185 11.505547 7.773931 32 H 6.741480 7.896120 7.011026 8.851171 7.099611 33 H 5.736687 7.635851 7.223044 11.285549 8.081092 34 H 2.449661 4.201276 3.186524 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517762 8.777421 8.669675 13.640838 9.878354 44 H 3.392243 5.150898 5.019922 9.901021 6.141737 45 H 2.548465 3.918954 3.537077 8.146962 4.487899 46 H 2.767501 4.802511 4.192121 8.574528 5.087119 47 H 2.691466 4.483706 4.393809 9.427063 5.577742 48 H 3.436175 5.707917 5.404758 10.243028 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939986 6.727494 27 C 8.712157 9.622840 9.383102 8.163006 7.075874 28 C 10.095534 11.006748 10.743110 9.501253 8.437991 29 C 10.854740 11.865671 11.728575 10.541309 9.396686 30 C 10.334805 11.445418 11.470923 10.378064 9.144922 31 C 8.979955 10.114076 10.200402 9.159575 7.895181 32 H 7.863300 8.312597 8.054161 7.301080 6.793814 33 H 9.097816 10.059926 10.117569 9.212718 8.157621 34 H 5.122242 6.015263 5.862928 4.746636 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419059 6.433211 42 H 11.932232 12.932257 12.766457 11.558662 10.435717 43 H 11.063362 12.226206 12.334884 11.287919 10.022108 44 H 7.104918 8.264793 8.581038 7.804135 6.566949 45 H 5.426153 6.531046 6.836345 6.118655 4.925812 46 H 6.444849 7.430747 7.308463 6.149037 4.919363 47 H 6.777239 7.931295 8.083849 7.115991 5.805095 48 H 7.833632 8.935938 8.936116 7.822010 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495046 7.264912 7.268798 33 H 3.143992 3.636063 4.050599 4.069354 3.624397 34 H 3.196936 3.610560 4.996128 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395028 39 H 8.165859 8.204618 9.489123 10.621764 10.600062 40 H 5.909448 6.141770 7.481199 8.488845 8.328932 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918415 4.974910 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323530 3.655206 4.737288 5.442464 5.225144 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127963 4.160725 0.000000 34 H 4.436906 4.969709 4.928089 0.000000 35 H 2.830114 7.123371 4.804309 3.491884 0.000000 36 H 7.853702 8.695383 8.562217 5.242912 5.204745 37 H 9.145808 8.313568 9.276312 5.649050 6.816201 38 H 11.047820 9.062199 10.901350 7.037911 8.943673 39 H 9.458321 7.363604 9.485141 5.033724 8.086498 40 H 7.138351 6.440930 7.567581 2.774449 5.629781 41 H 3.369232 5.303936 4.179169 3.168276 4.521699 42 H 3.390745 8.052877 4.836577 6.932970 6.062351 43 H 2.135914 8.060525 4.146358 6.558652 4.573268 44 H 2.800125 5.152981 2.699875 3.637906 2.572081 45 H 4.103610 4.586085 3.797629 2.551767 3.016623 46 H 4.248952 7.402230 6.237019 2.666751 3.062500 47 H 4.430938 8.585881 6.843239 3.901286 2.516596 48 H 3.068135 7.892713 5.739307 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759588 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816853 10.106214 7.359000 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722777 11.168854 13.144513 11.562294 9.247845 44 H 6.042583 7.113395 9.072095 8.320248 6.123786 45 H 4.824919 5.522139 7.348642 6.693039 4.614304 46 H 5.813765 6.882155 8.457145 6.374391 4.037641 47 H 5.373991 6.966365 8.862337 7.533043 5.145560 48 H 6.703998 8.113987 9.926097 8.087168 5.701091 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464560 5.974723 4.522601 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496104 6.397846 6.060034 4.768067 4.402618 47 H 4.898590 6.877922 5.989142 4.920125 4.819585 48 H 3.556895 5.136203 4.548396 4.419695 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717544546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2745 2598. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000165 -0.000000725 -0.000000686 2 9 0.000000138 -0.000000040 -0.000000011 3 9 0.000000812 0.000001210 0.000000457 4 8 0.000000289 0.000000218 0.000000135 5 7 -0.000000170 -0.000000435 -0.000000132 6 7 -0.000000755 0.000000953 0.000001148 7 7 -0.000000255 0.000000041 0.000000589 8 7 0.000000030 -0.000000265 -0.000000192 9 7 -0.000000285 -0.000000405 -0.000000060 10 6 -0.000000350 0.000000372 0.000001049 11 6 -0.000001060 0.000001172 0.000001553 12 6 -0.000000197 -0.000000268 -0.000000060 13 6 -0.000000042 0.000000181 0.000000098 14 6 0.000000208 -0.000000110 -0.000000358 15 6 0.000000572 -0.000000040 -0.000000493 16 6 -0.000000008 -0.000000415 -0.000000491 17 6 -0.000000100 -0.000000813 -0.000000715 18 6 -0.000000072 -0.000000725 -0.000000312 19 6 -0.000000213 -0.000000543 -0.000000039 20 6 -0.000000141 -0.000000518 -0.000000415 21 6 -0.000000442 -0.000000751 -0.000000581 22 6 -0.000000503 -0.000000703 -0.000000261 23 6 -0.000000303 -0.000000410 -0.000000303 24 6 -0.000000097 -0.000000171 -0.000000385 25 6 -0.000000036 -0.000000245 -0.000000157 26 6 0.000000211 0.000000358 0.000000116 27 6 0.000000464 0.000000706 0.000000272 28 6 0.000000588 0.000000919 0.000000404 29 6 0.000000599 0.000000835 0.000000255 30 6 0.000000364 0.000000536 0.000000152 31 6 0.000000119 0.000000277 0.000000194 32 1 -0.000000672 0.000000534 0.000001123 33 1 -0.000000380 0.000000424 0.000000774 34 1 0.000000112 0.000000156 0.000000046 35 1 0.000000128 -0.000000235 -0.000000376 36 1 -0.000000315 -0.000001091 -0.000000726 37 1 -0.000000532 -0.000001005 -0.000000472 38 1 -0.000000597 -0.000000956 -0.000000318 39 1 0.000000116 -0.000000015 -0.000000049 40 1 0.000000168 -0.000000079 -0.000000145 41 1 0.000000477 0.000000777 0.000000290 42 1 0.000000685 0.000001021 0.000000364 43 1 0.000000323 0.000000448 0.000000138 44 1 -0.000000370 -0.000000109 0.000000146 45 1 -0.000000404 -0.000000216 0.000000099 46 1 0.000000667 0.000000143 -0.000000460 47 1 0.000000673 -0.000000175 -0.000000756 48 1 0.000000720 0.000000181 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001553 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000093 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 5.09D-11 DEPred=-2.34D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.09363975D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Quartic linear search produced a step of -0.86287. Iteration 1 RMS(Cart)= 0.00003909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 -0.00000 0.00000 -0.00000 2.88172 R23 2.89955 0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R26 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 0.00000 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 0.00000 -0.00000 2.61966 R41 2.04996 0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 0.00000 1.78438 A8 1.96188 0.00000 -0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 -0.00000 0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 -0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 -0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 -0.00000 0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 0.00000 1.87002 A24 1.90830 -0.00000 -0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94560 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 -0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 -0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 -0.00000 0.00000 2.08837 A47 2.20512 0.00000 -0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 -0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 -0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 -0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 -0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 -0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 -0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 -0.00000 0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 -0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 -0.00000 0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 0.00000 2.05163 A83 2.14755 -0.00000 -0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 -0.00000 0.00000 -0.00000 3.14347 D1 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24155 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96211 D8 0.00269 -0.00000 -0.00001 0.00001 -0.00001 0.00269 D9 3.11227 -0.00000 -0.00001 0.00000 -0.00000 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0.00438 D101 -3.12682 0.00000 -0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 -0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.264663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962496 7.976570 6.690076 2 9 0 -2.017285 10.804793 2.789881 3 9 0 2.371023 9.380292 -0.060155 4 8 0 1.086117 8.435283 4.457244 5 7 0 1.114024 11.201020 5.099619 6 7 0 2.097931 10.929550 5.983448 7 7 0 2.721412 12.601919 4.591130 8 7 0 -0.484284 7.381151 6.490644 9 7 0 3.759683 4.203430 11.983760 10 6 0 3.035303 11.794286 5.636935 11 6 0 1.504533 12.195404 4.278960 12 6 0 -0.112858 10.439035 5.104446 13 6 0 -0.055271 9.197293 4.171208 14 6 0 -1.348767 8.336823 4.372327 15 6 0 -1.355664 7.109361 3.451677 16 6 0 -1.468503 7.891448 5.803964 17 6 0 -2.181123 7.280783 8.049669 18 6 0 -0.860601 7.035206 7.770815 19 6 0 2.978826 4.687695 11.271176 20 6 0 0.126614 6.441836 8.683641 21 6 0 -0.106598 6.377100 10.065288 22 6 0 0.822446 5.801293 10.916240 23 6 0 2.016669 5.281562 10.396187 24 6 0 2.265136 5.349523 9.018667 25 6 0 1.326776 5.924700 8.175825 26 6 0 0.059176 9.650891 2.719799 27 6 0 1.176791 9.302230 1.959865 28 6 0 1.284517 9.731910 0.645655 29 6 0 0.311472 10.509842 0.036797 30 6 0 -0.808051 10.865453 0.782484 31 6 0 -0.913197 10.435047 2.095237 32 1 0 3.978276 11.847479 6.164156 33 1 0 0.877808 12.587144 3.489903 34 1 0 0.930485 8.013157 5.323460 35 1 0 -2.212015 8.965290 4.135439 36 1 0 -2.731212 7.072880 8.956082 37 1 0 -1.014738 6.796991 10.485668 38 1 0 0.635333 5.758360 11.983837 39 1 0 3.189790 4.949144 8.616812 40 1 0 1.514889 5.971612 7.109099 41 1 0 1.957089 8.698108 2.405430 42 1 0 0.430830 10.827309 -0.992945 43 1 0 -1.601449 11.471639 0.359174 44 1 0 -0.937913 11.093216 4.816789 45 1 0 -0.267805 10.114803 6.135099 46 1 0 -0.468111 6.498716 3.631737 47 1 0 -2.243956 6.499151 3.635051 48 1 0 -1.360409 7.415283 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716793 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435499 3.911136 5.614122 2.839494 0.000000 6 N 5.901469 5.210512 6.244991 3.094258 1.350156 7 N 7.622745 5.378606 5.668872 4.478055 2.191980 8 N 2.556528 5.269447 7.420398 2.777061 4.368173 9 N 9.351330 12.707430 13.182723 9.039081 10.166474 10 C 7.187326 5.883320 6.222978 4.058805 2.081342 11 C 6.600485 4.068705 5.244385 3.787529 1.347137 12 C 4.086367 3.019575 5.827839 2.423105 1.444258 13 C 4.035693 2.888186 4.881068 1.401872 2.498823 14 C 2.847080 3.006980 5.879843 2.438352 3.846806 15 C 3.717686 3.812077 5.601632 2.954916 5.055368 16 C 1.739097 4.227699 7.165647 2.938621 4.256620 17 C 1.715563 6.333313 9.534108 4.991317 5.910080 18 C 2.544037 6.352748 8.790160 4.090193 5.328080 19 C 8.191611 11.589322 12.279615 8.003526 9.164552 20 C 3.984007 7.639902 9.493464 4.770420 6.039041 21 C 4.701756 8.728502 10.848150 6.091703 7.029793 22 C 6.076025 9.956747 11.648543 6.980405 7.941987 23 C 6.766862 10.229113 11.236558 6.788440 7.994272 24 C 6.296971 9.321849 9.933947 5.631925 7.136106 25 C 4.981514 8.000403 8.992381 4.493193 6.111290 26 C 5.262790 2.376571 3.625742 2.356062 3.029710 27 C 6.423860 3.626120 2.347927 2.645132 3.669795 28 C 7.592981 4.080524 1.342497 4.030982 4.693096 29 C 7.835972 3.617952 2.350964 4.944110 5.172425 30 C 6.920038 2.344263 3.608636 4.795567 4.737577 31 C 5.599668 1.355821 4.067471 3.684480 3.704410 32 H 7.964600 6.958425 6.885660 4.787611 3.123314 33 H 6.800473 3.471076 5.011637 4.268149 2.137364 34 H 4.126050 4.785562 5.738250 0.976085 3.200978 35 H 2.840240 2.287404 6.227316 3.355912 4.121974 36 H 2.450496 7.242852 10.613646 6.055385 6.833716 37 H 4.426250 8.734571 11.373267 6.590864 7.275756 38 H 6.774123 10.818119 12.696013 8.001170 8.788865 39 H 7.122376 9.765008 9.777280 5.820705 7.467624 40 H 4.923659 7.381839 7.984377 3.644977 5.616530 41 H 6.563622 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505945 2.593898 5.987968 6.142130 43 H 7.358552 2.554592 4.508891 5.765124 5.469812 44 H 4.161926 2.314430 6.137405 3.360146 2.074141 45 H 3.484452 3.837610 6.773779 2.732964 2.039984 46 H 4.214196 4.653060 5.476699 2.616749 5.173924 47 H 3.468753 4.393660 6.576743 3.938780 5.960584 48 H 4.611256 3.474220 4.883676 3.353687 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414130 0.000000 9 N 9.165471 11.236709 7.634363 0.000000 10 C 1.321554 1.358127 5.708946 9.921090 0.000000 11 C 2.204493 1.320416 5.658973 11.327900 2.085245 12 C 2.429163 3.602033 3.377893 10.060036 3.468596 13 C 3.304724 4.413364 2.976947 10.026392 4.294691 14 C 4.604092 5.899599 2.479497 10.055601 5.724800 15 C 5.738556 6.934630 3.173090 10.363767 6.782659 16 C 4.688467 6.419883 1.304078 8.895240 5.961904 17 C 5.991082 8.019403 2.306490 7.761467 7.307810 18 C 5.207063 7.343672 1.378451 6.864029 6.510019 19 C 8.227806 10.359741 6.488553 1.162767 9.069261 20 C 5.596133 7.837617 2.462670 5.394483 6.811138 21 C 6.499705 8.758563 3.732136 4.832547 7.669925 22 C 7.228991 9.479536 4.877437 3.510004 8.287567 23 C 7.167889 9.369258 5.090806 2.592462 8.130416 24 C 6.354306 8.509320 4.251790 3.512689 7.318759 25 C 5.518126 7.705862 2.870718 4.835512 6.619446 26 C 4.054983 4.392942 4.434675 11.366159 4.686272 27 C 4.436878 4.494147 5.194004 11.538959 4.815106 28 C 5.530643 5.086098 6.543594 12.854695 5.677281 29 C 6.223363 5.561164 7.216237 13.942415 6.358505 30 C 5.958093 5.475236 6.695393 13.809973 6.260974 31 C 4.942631 4.912759 5.369344 12.587762 5.475564 32 H 2.100226 2.150186 6.322114 9.609738 1.081661 33 H 3.233278 2.147509 6.161340 12.277520 3.145338 34 H 3.209962 4.980006 1.939929 8.177896 4.338831 35 H 5.084200 6.145847 3.322882 10.951377 6.147524 36 H 6.857920 8.908097 3.349940 7.715718 8.158498 37 H 6.858333 9.077532 4.072203 5.636128 8.055185 38 H 8.055127 10.287767 5.836280 3.489896 9.081598 39 H 6.625105 8.659703 4.892245 3.495313 7.467228 40 H 5.117438 7.194223 2.523089 5.650477 6.195358 41 H 4.219169 4.538857 4.937981 10.732935 4.603421 42 H 7.173545 6.291097 8.289605 14.944964 7.188438 43 H 6.753645 6.154194 7.454870 14.720721 7.032661 44 H 3.256413 3.964564 4.097194 10.995547 4.117108 45 H 2.506694 4.183898 2.765164 9.239688 3.738897 46 H 5.634483 6.952883 2.992040 9.638406 6.658662 47 H 6.632901 7.925449 3.468253 10.536364 7.740578 48 H 6.093623 6.953551 4.180956 11.328234 6.997034 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799863 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534375 0.000000 16 C 5.448727 2.969394 2.523559 1.504088 2.481461 17 C 7.208038 4.788175 4.820240 3.915466 4.674644 18 C 6.664425 4.388018 4.275552 3.671815 4.348050 19 C 10.364860 8.981369 8.941576 8.924030 9.262659 20 C 7.375867 5.370808 5.290338 4.935093 5.478703 21 C 8.362416 6.411654 6.534241 6.147625 6.770245 22 C 9.241396 7.494024 7.602543 7.346147 7.885107 23 C 9.245754 7.690055 7.640435 7.546367 7.933454 24 C 8.361186 6.846832 6.609651 6.600964 6.870124 25 C 7.385045 5.646693 5.353212 5.238651 5.560259 26 C 3.315808 2.517401 1.524938 2.537701 2.999466 27 C 3.722374 3.583840 2.533580 3.623593 3.667084 28 C 4.395238 4.725833 3.809248 4.771638 4.660695 29 C 4.718099 5.085876 4.353233 5.125937 5.099414 30 C 4.397973 4.398237 3.851348 4.424174 4.640333 31 C 3.703096 3.113824 2.564708 3.126884 3.618825 32 H 3.129604 4.454669 5.221574 6.626669 7.632708 33 H 1.081136 2.864007 3.581327 4.878682 5.915739 34 H 4.348759 2.649796 1.923949 2.490864 3.089806 35 H 4.926151 2.741781 2.169481 1.093748 2.155305 36 H 8.127562 5.746466 5.879524 4.951718 5.673794 37 H 8.603071 6.560139 6.823081 6.313129 7.049173 38 H 10.077509 8.354312 8.563900 8.277693 8.864933 39 H 8.611930 7.306374 6.952739 7.077465 7.211540 40 H 6.837060 5.160045 4.636985 4.613531 4.786574 41 H 3.993245 3.821021 2.723372 3.863664 3.820090 42 H 5.551352 6.133884 5.437070 6.177025 6.063775 43 H 5.053284 5.079349 4.700523 5.098659 5.352892 44 H 2.733061 1.091520 2.188688 2.822065 4.231920 45 H 3.303836 1.091504 2.178041 2.727096 4.173353 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849313 4.714169 3.515363 2.173011 1.093181 48 H 5.880303 4.242537 2.829614 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030350 2.503244 3.718615 1.402686 22 C 5.979345 4.407670 3.774770 2.452764 2.424660 23 C 6.328225 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943475 3.764159 2.453807 2.424596 25 C 4.160217 3.763009 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761993 10.309400 6.772739 27 C 4.874934 7.242068 6.561822 10.547122 7.381997 28 C 6.129810 8.534524 7.914647 11.883454 8.762108 29 C 6.579097 8.991438 8.559315 12.931491 9.557759 30 C 5.873344 8.218708 7.969336 12.748247 9.103311 31 C 4.531326 6.856550 6.616182 11.505553 7.773931 32 H 6.741463 7.896080 7.010996 8.851162 7.099583 33 H 5.736690 7.635836 7.223039 11.285557 8.081090 34 H 2.449662 4.201273 3.186523 7.115457 3.795533 35 H 2.118945 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607064 2.939321 37 H 4.829295 2.743830 2.729640 4.584180 2.162435 38 H 6.867825 5.072266 4.649486 2.673232 3.408406 39 H 6.186190 5.882593 4.633900 2.675540 3.408173 40 H 3.780181 4.032258 2.685526 4.595045 2.151185 41 H 4.892384 7.140802 6.284265 9.784111 6.917900 42 H 7.643607 10.058281 9.635940 13.949761 10.628322 43 H 6.517759 8.777415 8.669672 13.640844 9.878354 44 H 3.392251 5.150896 5.019930 9.901044 6.141751 45 H 2.548457 3.918933 3.537074 8.146988 4.487908 46 H 2.767500 4.802516 4.192115 8.574509 5.087107 47 H 2.691468 4.483720 4.393810 9.427048 5.577736 48 H 3.436175 5.707924 5.404755 10.243013 6.527602 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043718 9.087554 9.047085 7.940010 6.727520 27 C 8.712138 9.622826 9.383107 8.163031 7.075900 28 C 10.095515 11.006733 10.743115 9.501276 8.438014 29 C 10.854721 11.865657 11.728579 10.541332 9.396709 30 C 10.334786 11.445403 11.470927 10.378086 9.144945 31 C 8.979936 10.114061 10.200406 9.159598 7.895205 32 H 7.863211 8.312517 8.054146 7.301131 6.793863 33 H 9.097768 10.059887 10.117573 9.212767 8.157671 34 H 5.122222 6.015248 5.862932 4.746661 3.557342 35 H 6.804015 8.074534 8.405272 7.547488 6.171949 36 H 2.933095 4.252957 5.274950 5.285581 4.288868 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143902 1.084200 41 H 8.265550 9.061614 8.690716 7.419085 6.433238 42 H 11.932213 12.932243 12.766461 11.558685 10.435739 43 H 11.063343 12.226191 12.334888 11.287941 10.022129 44 H 7.104899 8.264782 8.581059 7.804186 6.567001 45 H 5.426122 6.531028 6.836367 6.118713 4.925872 46 H 6.444847 7.430741 7.308445 6.149007 4.919334 47 H 6.777252 7.931301 8.083836 7.115959 5.805062 48 H 7.833631 8.935934 8.936103 7.821990 6.540051 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657090 6.495061 7.264933 7.268817 33 H 3.144010 3.636079 4.050620 4.069381 3.624426 34 H 3.196936 3.610560 4.996129 5.879236 5.637248 35 H 2.762679 4.041121 4.999203 5.054947 4.101712 36 H 7.302303 8.318025 9.605192 10.031165 9.213569 37 H 8.343067 9.152505 10.522651 11.167946 10.523635 38 H 10.065096 10.645760 12.031829 12.861308 12.395002 39 H 8.165900 8.204661 9.489165 10.621804 10.600101 40 H 5.909497 6.141819 7.481245 8.488887 8.328973 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733469 3.980153 4.918405 4.974898 4.042815 45 H 3.462138 4.492183 5.717543 6.138477 5.431927 46 H 3.323534 3.655209 4.737292 5.442470 5.225150 47 H 4.009435 4.729166 5.642458 5.963496 5.409580 48 H 2.667161 3.192808 3.930579 4.238960 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127989 4.160726 0.000000 34 H 4.436906 4.969690 4.928089 0.000000 35 H 2.830112 7.123371 4.804326 3.491885 0.000000 36 H 7.853696 8.695336 8.562198 5.242909 5.204746 37 H 9.145769 8.313429 9.276224 5.649013 6.816188 38 H 11.047794 9.062082 10.901284 7.037887 8.943666 39 H 9.458360 7.363712 9.485225 5.033766 8.086509 40 H 7.138394 6.441041 7.567676 2.774517 5.629794 41 H 3.369232 5.303938 4.179179 3.168276 4.521698 42 H 3.390745 8.052901 4.836605 6.932971 6.062348 43 H 2.135914 8.060546 4.146388 6.558653 4.573265 44 H 2.800114 5.152982 2.699868 3.637910 2.572090 45 H 4.103604 4.586089 3.797625 2.551778 3.016617 46 H 4.248957 7.402214 6.237033 2.666745 3.062500 47 H 4.430939 8.585869 6.843255 3.901284 2.516595 48 H 3.068139 7.892705 5.739326 3.759885 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315606 0.000000 38 H 4.714753 2.458862 0.000000 39 H 6.299494 4.958349 4.303132 0.000000 40 H 4.759570 4.299010 4.958041 2.474658 0.000000 41 H 8.217821 8.816817 10.106189 7.359045 5.454707 42 H 11.094025 12.251192 13.933160 11.597936 9.507687 43 H 9.722771 11.168816 13.144488 11.562331 9.247884 44 H 6.042580 7.113343 9.072066 8.320320 6.123868 45 H 4.824895 5.522069 7.348605 6.693123 4.614402 46 H 5.813771 6.882161 8.457144 6.374353 4.037595 47 H 5.374007 6.966394 8.862353 7.532997 5.145505 48 H 6.704007 8.113990 9.926096 8.087142 5.701063 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464553 5.974711 4.522589 0.000000 45 H 4.568108 7.197553 6.081194 1.773212 0.000000 46 H 3.496105 6.397852 6.060041 4.768071 4.402616 47 H 4.898587 6.877920 5.989142 4.920131 4.819580 48 H 3.556887 5.136202 4.548401 4.419697 4.734164 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716324326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= 0.000024 0.000014 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000023 0.000012 -0.000018 Rot= 1.000000 -0.000001 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000879 -0.000000691 2 9 0.000000047 0.000000004 -0.000000049 3 9 0.000000771 0.000001225 0.000000493 4 8 0.000000071 0.000000287 0.000000187 5 7 -0.000000369 0.000000130 0.000000564 6 7 -0.000000610 0.000000328 0.000000682 7 7 -0.000000459 0.000000375 0.000000943 8 7 0.000000087 -0.000000380 -0.000000324 9 7 -0.000000322 -0.000000417 -0.000000073 10 6 -0.000000606 0.000000587 0.000001004 11 6 -0.000000511 0.000000570 0.000000852 12 6 -0.000000287 0.000000057 0.000000195 13 6 0.000000094 -0.000000123 0.000000007 14 6 0.000000252 -0.000000112 -0.000000342 15 6 0.000000514 -0.000000009 -0.000000531 16 6 -0.000000042 -0.000000296 -0.000000416 17 6 -0.000000180 -0.000000786 -0.000000556 18 6 -0.000000156 -0.000000565 -0.000000439 19 6 -0.000000374 -0.000000361 -0.000000218 20 6 -0.000000151 -0.000000536 -0.000000390 21 6 -0.000000431 -0.000000911 -0.000000354 22 6 -0.000000448 -0.000000753 -0.000000349 23 6 -0.000000201 -0.000000503 -0.000000244 24 6 -0.000000023 -0.000000219 -0.000000083 25 6 0.000000052 -0.000000127 -0.000000223 26 6 0.000000316 0.000000418 0.000000138 27 6 0.000000447 0.000000699 0.000000264 28 6 0.000000649 0.000000889 0.000000321 29 6 0.000000559 0.000000855 0.000000311 30 6 0.000000363 0.000000532 0.000000182 31 6 0.000000222 0.000000245 0.000000085 32 1 -0.000000716 0.000000531 0.000001128 33 1 -0.000000399 0.000000392 0.000000736 34 1 0.000000128 0.000000178 -0.000000077 35 1 0.000000186 -0.000000201 -0.000000343 36 1 -0.000000351 -0.000001062 -0.000000745 37 1 -0.000000564 -0.000001043 -0.000000502 38 1 -0.000000625 -0.000000965 -0.000000387 39 1 0.000000095 0.000000035 -0.000000088 40 1 0.000000185 -0.000000051 -0.000000199 41 1 0.000000489 0.000000760 0.000000308 42 1 0.000000682 0.000001026 0.000000368 43 1 0.000000343 0.000000449 0.000000124 44 1 -0.000000397 -0.000000165 0.000000270 45 1 -0.000000312 -0.000000224 0.000000127 46 1 0.000000673 0.000000140 -0.000000453 47 1 0.000000681 -0.000000187 -0.000000750 48 1 0.000000706 0.000000162 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000039 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.82D-11 DEPred=-2.26D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.04580004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332938D-03 Quartic linear search produced a step of -0.18250. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 -0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 -0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 -0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.394957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976563 6.690075 2 9 0 -2.017283 10.804797 2.789883 3 9 0 2.371019 9.380287 -0.060157 4 8 0 1.086115 8.435279 4.457242 5 7 0 1.114029 11.201017 5.099619 6 7 0 2.097934 10.929548 5.983451 7 7 0 2.721423 12.601907 4.591125 8 7 0 -0.484285 7.381154 6.490646 9 7 0 3.759688 4.203442 11.983762 10 6 0 3.035310 11.794278 5.636934 11 6 0 1.504542 12.195398 4.278957 12 6 0 -0.112854 10.439035 5.104447 13 6 0 -0.055272 9.197292 4.171208 14 6 0 -1.348769 8.336826 4.372328 15 6 0 -1.355673 7.109365 3.451676 16 6 0 -1.468505 7.891448 5.803965 17 6 0 -2.181127 7.280776 8.049667 18 6 0 -0.860603 7.035204 7.770815 19 6 0 2.978829 4.687705 11.271178 20 6 0 0.126613 6.441837 8.683641 21 6 0 -0.106608 6.377083 10.065286 22 6 0 0.822438 5.801279 10.916238 23 6 0 2.016671 5.281568 10.396188 24 6 0 2.265146 5.349547 9.018670 25 6 0 1.326786 5.924721 8.175828 26 6 0 0.059175 9.650891 2.719799 27 6 0 1.176789 9.302227 1.959864 28 6 0 1.284514 9.731907 0.645654 29 6 0 0.311471 10.509842 0.036797 30 6 0 -0.808051 10.865455 0.782485 31 6 0 -0.913197 10.435049 2.095238 32 1 0 3.978284 11.847469 6.164155 33 1 0 0.877819 12.587137 3.489899 34 1 0 0.930483 8.013155 5.323459 35 1 0 -2.212016 8.965296 4.135442 36 1 0 -2.731216 7.072871 8.956079 37 1 0 -1.014756 6.796957 10.485665 38 1 0 0.635318 5.758332 11.983834 39 1 0 3.189808 4.949184 8.616817 40 1 0 1.514905 5.971647 7.109104 41 1 0 1.957086 8.698102 2.405427 42 1 0 0.430828 10.827309 -0.992945 43 1 0 -1.601447 11.471644 0.359176 44 1 0 -0.937909 11.093217 4.816791 45 1 0 -0.267800 10.114802 6.135099 46 1 0 -0.468122 6.498716 3.631735 47 1 0 -2.243966 6.499158 3.635052 48 1 0 -1.360419 7.415288 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435508 3.911136 5.614122 2.839495 0.000000 6 N 5.901477 5.210513 6.244996 3.094263 1.350156 7 N 7.622755 5.378607 5.668866 4.478052 2.191980 8 N 2.556528 5.269446 7.420398 2.777060 4.368171 9 N 9.351331 12.707427 13.182720 9.039078 10.166464 10 C 7.187335 5.883321 6.222980 4.058806 2.081342 11 C 6.600494 4.068705 5.244382 3.787527 1.347137 12 C 4.086376 3.019575 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006980 5.879843 2.438352 3.846806 15 C 3.717680 3.812075 5.601633 2.954918 5.055369 16 C 1.739097 4.227700 7.165647 2.938621 4.256622 17 C 1.715562 6.333316 9.534108 4.991318 5.910086 18 C 2.544037 6.352749 8.790159 4.090193 5.328081 19 C 8.191611 11.589319 12.279613 8.003524 9.164543 20 C 3.984007 7.639901 9.493463 4.770419 6.039039 21 C 4.701756 8.728506 10.848155 6.091708 7.029804 22 C 6.076025 9.956750 11.648547 6.980409 7.941993 23 C 6.766862 10.229111 11.236556 6.788438 7.994265 24 C 6.296972 9.321842 9.933940 5.631916 7.136087 25 C 4.981515 8.000396 8.992374 4.493184 6.111270 26 C 5.262792 2.376571 3.625742 2.356061 3.029711 27 C 6.423861 3.626120 2.347927 2.645131 3.669796 28 C 7.592982 4.080524 1.342497 4.030982 4.693096 29 C 7.835974 3.617952 2.350964 4.944110 5.172425 30 C 6.920041 2.344263 3.608636 4.795567 4.737577 31 C 5.599671 1.355821 4.067471 3.684480 3.704410 32 H 7.964609 6.958426 6.885663 4.787613 3.123314 33 H 6.800483 3.471076 5.011630 4.268146 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200977 35 H 2.840241 2.287404 6.227317 3.355912 4.121973 36 H 2.450495 7.242855 10.613646 6.055386 6.833724 37 H 4.426249 8.734581 11.373277 6.590875 7.275779 38 H 6.774122 10.818125 12.696020 8.001178 8.788879 39 H 7.122377 9.764997 9.777267 5.820691 7.467593 40 H 4.923660 7.381827 7.984364 3.644958 5.616498 41 H 6.563623 4.514596 2.591490 2.244462 3.772796 42 H 8.869624 4.505945 2.593898 5.987967 6.142129 43 H 7.358555 2.554592 4.508891 5.765124 5.469812 44 H 4.161935 2.314431 6.137406 3.360146 2.074141 45 H 3.484462 3.837611 6.773778 2.732963 2.039984 46 H 4.214190 4.653058 5.476699 2.616752 5.173927 47 H 3.468744 4.393658 6.576744 3.938782 5.960585 48 H 4.611251 3.474217 4.883677 3.353689 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417714 6.414126 0.000000 9 N 9.165460 11.236695 7.634363 0.000000 10 C 1.321554 1.358127 5.708943 9.921076 0.000000 11 C 2.204493 1.320416 5.658970 11.327889 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468597 13 C 3.304728 4.413363 2.976945 10.026389 4.294692 14 C 4.604094 5.899598 2.479498 10.055602 5.724801 15 C 5.738560 6.934629 3.173093 10.363773 6.782661 16 C 4.688469 6.419883 1.304078 8.895240 5.961906 17 C 5.991088 8.019411 2.306489 7.761467 7.307817 18 C 5.207064 7.343672 1.378451 6.864029 6.510020 19 C 8.227797 10.359728 6.488553 1.162767 9.069249 20 C 5.596130 7.837614 2.462670 5.394483 6.811135 21 C 6.499717 8.758575 3.732138 4.832547 7.669938 22 C 7.228999 9.479544 4.877438 3.510003 8.287574 23 C 7.167881 9.369247 5.090806 2.592461 8.130406 24 C 6.354284 8.509294 4.251789 3.512689 7.318732 25 C 5.518104 7.705837 2.870716 4.835513 6.619421 26 C 4.054987 4.392940 4.434674 11.366156 4.686274 27 C 4.436883 4.494143 5.194003 11.538956 4.815108 28 C 5.530648 5.086094 6.543594 12.854692 5.677282 29 C 6.223366 5.561160 7.216237 13.942412 6.358506 30 C 5.958095 5.475234 6.695392 13.809970 6.260975 31 C 4.942634 4.912758 5.369343 12.587759 5.475566 32 H 2.100226 2.150186 6.322111 9.609722 1.081661 33 H 3.233278 2.147509 6.161336 12.277509 3.145338 34 H 3.209965 4.980003 1.939928 8.177894 4.338831 35 H 5.084200 6.145846 3.322882 10.951376 6.147524 36 H 6.857927 8.908106 3.349940 7.715719 8.158507 37 H 6.858358 9.077560 4.072206 5.636128 8.055212 38 H 8.055142 10.287784 5.836281 3.489896 9.081615 39 H 6.625070 8.659662 4.892243 3.495313 7.467186 40 H 5.117402 7.194183 2.523086 5.650477 6.195317 41 H 4.219175 4.538852 4.937981 10.732933 4.603423 42 H 7.173548 6.291094 8.289605 14.944961 7.188438 43 H 6.753647 6.154193 7.454869 14.720718 7.032662 44 H 3.256412 3.964566 4.097191 10.995540 4.117109 45 H 2.506692 4.183899 2.765160 9.239681 3.738896 46 H 5.634490 6.952882 2.992045 9.638414 6.658666 47 H 6.632905 7.925448 3.468258 10.536372 7.740580 48 H 6.093628 6.953549 4.180960 11.328240 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554405 0.000000 14 C 4.799863 2.546128 1.566521 0.000000 15 C 5.893467 3.919560 2.562852 1.534376 0.000000 16 C 5.448728 2.969396 2.523559 1.504088 2.481460 17 C 7.208045 4.788180 4.820242 3.915466 4.674641 18 C 6.664426 4.388019 4.275553 3.671816 4.348051 19 C 10.364850 8.981363 8.941573 8.924030 9.262665 20 C 7.375865 5.370807 5.290337 4.935094 5.478706 21 C 8.362427 6.411663 6.534246 6.147627 6.770246 22 C 9.241403 7.494029 7.602547 7.346148 7.885109 23 C 9.245746 7.690050 7.640433 7.546368 7.933460 24 C 8.361164 6.846818 6.609643 6.600963 6.870132 25 C 7.385024 5.646678 5.353203 5.238650 5.560267 26 C 3.315807 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623593 3.667085 28 C 4.395235 4.725833 3.809248 4.771638 4.660695 29 C 4.718097 5.085876 4.353233 5.125937 5.099413 30 C 4.397972 4.398236 3.851348 4.424174 4.640332 31 C 3.703096 3.113824 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221575 6.626670 7.632710 33 H 1.081136 2.864008 3.581325 4.878680 5.915736 34 H 4.348756 2.649795 1.923948 2.490864 3.089809 35 H 4.926151 2.741780 2.169481 1.093748 2.155305 36 H 8.127570 5.746473 5.879527 4.951718 5.673790 37 H 8.603095 6.560158 6.823092 6.313133 7.049171 38 H 10.077524 8.354323 8.563906 8.277696 8.864934 39 H 8.611896 7.306352 6.952727 7.077463 7.211550 40 H 6.837026 5.160020 4.636969 4.613528 4.786586 41 H 3.993243 3.821021 2.723372 3.863664 3.820091 42 H 5.551350 6.133884 5.437069 6.177025 6.063774 43 H 5.053284 5.079349 4.700523 5.098659 5.352891 44 H 2.733063 1.091520 2.188688 2.822065 4.231920 45 H 3.303837 1.091503 2.178041 2.727096 4.173353 46 H 6.063207 4.221517 2.782767 2.168563 1.092273 47 H 6.849313 4.714169 3.515363 2.173012 1.093181 48 H 5.880302 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874934 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914647 11.883452 8.762107 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218710 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616183 11.505551 7.773930 32 H 6.741464 7.896086 7.010996 8.851148 7.099579 33 H 5.736691 7.635843 7.223040 11.285547 8.081088 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743827 2.729641 4.584180 2.162435 38 H 6.867826 5.072265 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780180 4.032261 2.685527 4.595045 2.151185 41 H 4.892383 7.140802 6.284264 9.784109 6.917899 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517760 8.777417 8.669673 13.640841 9.878353 44 H 3.392251 5.150901 5.019930 9.901037 6.141748 45 H 2.548459 3.918940 3.537075 8.146981 4.487906 46 H 2.767500 4.802513 4.192117 8.574516 5.087112 47 H 2.691468 4.483715 4.393811 9.427056 5.577740 48 H 3.436175 5.707921 5.404756 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043723 9.087557 9.047083 7.940003 6.727512 27 C 8.712143 9.622829 9.383105 8.163023 7.075892 28 C 10.095520 11.006737 10.743113 9.501269 8.438007 29 C 10.854726 11.865660 11.728577 10.541325 9.396702 30 C 10.334791 11.445406 11.470925 10.378079 9.144938 31 C 8.979940 10.114064 10.200404 9.159591 7.895198 32 H 7.863224 8.312525 8.054134 7.301101 6.793836 33 H 9.097779 10.059894 10.117566 9.212747 8.157652 34 H 5.122227 6.015252 5.862930 4.746654 3.557333 35 H 6.804017 8.074535 8.405271 7.547486 6.171947 36 H 2.933092 4.252956 5.274952 5.285584 4.288871 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061618 8.690714 7.419077 6.433229 42 H 11.932218 12.932246 12.766459 11.558678 10.435732 43 H 11.063348 12.226194 12.334886 11.287934 10.022123 44 H 7.104906 8.264786 8.581053 7.804172 6.566987 45 H 5.426131 6.531033 6.836361 6.118697 4.925856 46 H 6.444848 7.430744 7.308452 6.149018 4.919344 47 H 6.777250 7.931302 8.083843 7.115972 5.805075 48 H 7.833632 8.935936 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657093 6.495064 7.264934 7.268819 33 H 3.144006 3.636073 4.050613 4.069375 3.624422 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605192 10.031166 9.213571 37 H 8.343077 9.152515 10.522661 11.167955 10.523645 38 H 10.065103 10.645767 12.031836 12.861314 12.395008 39 H 8.165888 8.204648 9.489153 10.621792 10.600089 40 H 5.909483 6.141805 7.481232 8.488875 8.328961 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733470 3.980154 4.918405 4.974899 4.042816 45 H 3.462138 4.492183 5.717543 6.138477 5.431927 46 H 3.323533 3.655209 4.737292 5.442469 5.225149 47 H 4.009435 4.729167 5.642459 5.963496 5.409579 48 H 2.667161 3.192809 3.930580 4.238959 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517484 0.000000 33 H 3.127987 4.160726 0.000000 34 H 4.436906 4.969690 4.928086 0.000000 35 H 2.830112 7.123371 4.804325 3.491885 0.000000 36 H 7.853698 8.695345 8.562207 5.242910 5.204746 37 H 9.145779 8.313457 9.276247 5.649023 6.816191 38 H 11.047801 9.062101 10.901299 7.037893 8.943667 39 H 9.458348 7.363666 9.485194 5.033753 8.086506 40 H 7.138381 6.440998 7.567644 2.774497 5.629791 41 H 3.369232 5.303941 4.179173 3.168276 4.521698 42 H 3.390745 8.052903 4.836599 6.932970 6.062349 43 H 2.135914 8.060547 4.146385 6.558652 4.573266 44 H 2.800115 5.152983 2.699871 3.637909 2.572088 45 H 4.103605 4.586088 3.797627 2.551776 3.016616 46 H 4.248956 7.402218 6.237030 2.666749 3.062500 47 H 4.430938 8.585872 6.843253 3.901286 2.516595 48 H 3.068137 7.892708 5.739323 3.759888 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315599 0.000000 38 H 4.714750 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759575 4.299010 4.958040 2.474657 0.000000 41 H 8.217821 8.816827 10.106196 7.359032 5.454692 42 H 11.094026 12.251202 13.933167 11.597924 9.507675 43 H 9.722773 11.168826 13.144494 11.562320 9.247873 44 H 6.042586 7.113360 9.072075 8.320300 6.123845 45 H 4.824903 5.522088 7.348616 6.693100 4.614375 46 H 5.813767 6.882159 8.457146 6.374366 4.037610 47 H 5.374001 6.966387 8.862351 7.533015 5.145524 48 H 6.704004 8.113989 9.926098 8.087151 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464554 5.974712 4.522590 0.000000 45 H 4.568107 7.197553 6.081194 1.773211 0.000000 46 H 3.496106 6.397851 6.060040 4.768071 4.402618 47 H 4.898589 6.877920 5.989141 4.920130 4.819580 48 H 3.556889 5.136202 4.548399 4.419697 4.734164 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716530214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000003 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2871 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1397 610. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000000814 -0.000000688 2 9 0.000000037 -0.000000013 -0.000000060 3 9 0.000000776 0.000001226 0.000000481 4 8 0.000000139 0.000000275 0.000000130 5 7 -0.000000576 0.000000544 0.000000762 6 7 -0.000000396 -0.000000054 0.000000527 7 7 -0.000000785 0.000000834 0.000001197 8 7 -0.000000014 -0.000000385 -0.000000258 9 7 -0.000000325 -0.000000419 -0.000000079 10 6 -0.000000670 0.000000420 0.000000974 11 6 -0.000000230 0.000000007 0.000000404 12 6 -0.000000340 0.000000030 0.000000277 13 6 0.000000177 0.000000182 0.000000022 14 6 0.000000220 -0.000000143 -0.000000338 15 6 0.000000582 0.000000012 -0.000000524 16 6 0.000000047 -0.000000333 -0.000000387 17 6 -0.000000103 -0.000000805 -0.000000589 18 6 -0.000000107 -0.000000590 -0.000000439 19 6 -0.000000271 -0.000000428 -0.000000120 20 6 -0.000000185 -0.000000514 -0.000000400 21 6 -0.000000416 -0.000000854 -0.000000467 22 6 -0.000000446 -0.000000746 -0.000000327 23 6 -0.000000282 -0.000000460 -0.000000248 24 6 -0.000000068 -0.000000197 -0.000000212 25 6 0.000000015 -0.000000174 -0.000000186 26 6 0.000000333 0.000000364 0.000000130 27 6 0.000000460 0.000000692 0.000000255 28 6 0.000000595 0.000000921 0.000000355 29 6 0.000000565 0.000000836 0.000000303 30 6 0.000000386 0.000000521 0.000000153 31 6 0.000000219 0.000000322 0.000000088 32 1 -0.000000710 0.000000553 0.000001150 33 1 -0.000000375 0.000000389 0.000000730 34 1 0.000000118 0.000000124 0.000000037 35 1 0.000000164 -0.000000215 -0.000000353 36 1 -0.000000340 -0.000001083 -0.000000730 37 1 -0.000000555 -0.000001022 -0.000000492 38 1 -0.000000604 -0.000000958 -0.000000374 39 1 0.000000101 0.000000014 -0.000000061 40 1 0.000000171 -0.000000054 -0.000000189 41 1 0.000000486 0.000000771 0.000000301 42 1 0.000000681 0.000001019 0.000000380 43 1 0.000000337 0.000000445 0.000000131 44 1 -0.000000366 -0.000000161 0.000000233 45 1 -0.000000342 -0.000000228 0.000000156 46 1 0.000000674 0.000000150 -0.000000459 47 1 0.000000670 -0.000000178 -0.000000735 48 1 0.000000711 0.000000173 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000037 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= -1.41D-11 DEPred=-1.39D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.74805333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.208610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690078 2 9 0 -2.017279 10.804800 2.789886 3 9 0 2.371021 9.380283 -0.060154 4 8 0 1.086115 8.435274 4.457244 5 7 0 1.114033 11.201019 5.099610 6 7 0 2.097948 10.929553 5.983431 7 7 0 2.721413 12.601921 4.591104 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759684 4.203435 11.983764 10 6 0 3.035314 11.794291 5.636909 11 6 0 1.504534 12.195401 4.278943 12 6 0 -0.112847 10.439032 5.104451 13 6 0 -0.055270 9.197291 4.171211 14 6 0 -1.348769 8.336828 4.372332 15 6 0 -1.355678 7.109367 3.451680 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280778 8.049670 18 6 0 -0.860605 7.035204 7.770818 19 6 0 2.978826 4.687699 11.271180 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106619 6.377063 10.065287 22 6 0 0.822427 5.801258 10.916238 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349560 9.018675 25 6 0 1.326791 5.924735 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959867 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509841 0.036801 30 6 0 -0.808046 10.865456 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978292 11.847488 6.164122 33 1 0 0.877802 12.587136 3.489890 34 1 0 0.930482 8.013150 5.323460 35 1 0 -2.212015 8.965301 4.135447 36 1 0 -2.731218 7.072874 8.956082 37 1 0 -1.014774 6.796924 10.485665 38 1 0 0.635300 5.758298 11.983832 39 1 0 3.189819 4.949210 8.616823 40 1 0 1.514916 5.971674 7.109111 41 1 0 1.957087 8.698098 2.405430 42 1 0 0.430833 10.827309 -0.992942 43 1 0 -1.601442 11.471646 0.359179 44 1 0 -0.937908 11.093212 4.816804 45 1 0 -0.267781 10.114798 6.135105 46 1 0 -0.468127 6.498716 3.631735 47 1 0 -2.243972 6.499162 3.635057 48 1 0 -1.360426 7.415291 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909567 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435514 3.911129 5.614113 2.839500 0.000000 6 N 5.901493 5.210507 6.244976 3.094266 1.350156 7 N 7.622761 5.378590 5.668856 4.478065 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368179 9 N 9.351331 12.707427 13.182719 9.039078 10.166476 10 C 7.187348 5.883309 6.222961 4.058816 2.081342 11 C 6.600495 4.068689 5.244374 3.787535 1.347138 12 C 4.086377 3.019578 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717679 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227700 7.165648 2.938621 4.256626 17 C 1.715562 6.333317 9.534109 4.991319 5.910095 18 C 2.544037 6.352749 8.790160 4.090194 5.328091 19 C 8.191612 11.589319 12.279613 8.003524 9.164554 20 C 3.984007 7.639902 9.493464 4.770419 6.039050 21 C 4.701756 8.728512 10.848160 6.091715 7.029828 22 C 6.076025 9.956755 11.648551 6.980414 7.942016 23 C 6.766862 10.229111 11.236556 6.788438 7.994276 24 C 6.296973 9.321837 9.933935 5.631910 7.136085 25 C 4.981516 8.000390 8.992369 4.493176 6.111267 26 C 5.262793 2.376571 3.625742 2.356061 3.029704 27 C 6.423862 3.626120 2.347927 2.645131 3.669789 28 C 7.592983 4.080524 1.342497 4.030981 4.693087 29 C 7.835975 3.617952 2.350964 4.944109 5.172414 30 C 6.920041 2.344263 3.608636 4.795567 4.737566 31 C 5.599672 1.355821 4.067471 3.684480 3.704401 32 H 7.964626 6.958415 6.885640 4.787623 3.123314 33 H 6.800477 3.471055 5.011629 4.268153 2.137364 34 H 4.126052 4.785562 5.738249 0.976084 3.200986 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242855 10.613647 6.055387 6.833733 37 H 4.426248 8.734592 11.373286 6.590886 7.275813 38 H 6.774122 10.818133 12.696027 8.001186 8.788909 39 H 7.122378 9.764988 9.777257 5.820679 7.467583 40 H 4.923662 7.381816 7.984353 3.644941 5.616481 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869625 4.505945 2.593898 5.987967 6.142118 43 H 7.358556 2.554592 4.508891 5.765123 5.469801 44 H 4.161924 2.314437 6.137415 3.360147 2.074141 45 H 3.484472 3.837620 6.773774 2.732957 2.039984 46 H 4.214190 4.653056 5.476699 2.616751 5.173929 47 H 3.468741 4.393657 6.576747 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353690 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165480 11.236725 7.634362 0.000000 10 C 1.321554 1.358127 5.708961 9.921107 0.000000 11 C 2.204493 1.320416 5.658977 11.327907 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738564 6.934631 3.173094 10.363775 6.782665 16 C 4.688482 6.419890 1.304078 8.895240 5.961918 17 C 5.991109 8.019424 2.306489 7.761468 7.307837 18 C 5.207085 7.343689 1.378451 6.864030 6.510043 19 C 8.227817 10.359757 6.488553 1.162767 9.069280 20 C 5.596153 7.837636 2.462669 5.394483 6.811162 21 C 6.499755 8.758613 3.732139 4.832547 7.669982 22 C 7.229035 9.479583 4.877439 3.510004 8.287619 23 C 7.167902 9.369275 5.090805 2.592462 8.130437 24 C 6.354288 8.509306 4.251787 3.512689 7.318746 25 C 5.518107 7.705846 2.870714 4.835513 6.619431 26 C 4.054977 4.392932 4.434675 11.366155 4.686264 27 C 4.436868 4.494137 5.194004 11.538956 4.815096 28 C 5.530630 5.086080 6.543594 12.854691 5.677264 29 C 6.223348 5.561140 7.216237 13.942411 6.358484 30 C 5.958080 5.475212 6.695392 13.809969 6.260955 31 C 4.942623 4.912741 5.369343 12.587759 5.475551 32 H 2.100226 2.150186 6.322133 9.609764 1.081661 33 H 3.233278 2.147509 6.161338 12.277523 3.145338 34 H 3.209976 4.980020 1.939928 8.177894 4.338847 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857949 8.908119 3.349940 7.715721 8.158528 37 H 6.858408 9.077606 4.072210 5.636128 8.055267 38 H 8.055187 10.287832 5.836283 3.489896 9.081669 39 H 6.625061 8.659665 4.892241 3.495314 7.467188 40 H 5.117386 7.194176 2.523082 5.650477 6.195309 41 H 4.219162 4.538854 4.937981 10.732932 4.603416 42 H 7.173528 6.291071 8.289606 14.944960 7.188414 43 H 6.753633 6.154168 7.454870 14.720717 7.032640 44 H 3.256412 3.964565 4.097182 10.995531 4.117108 45 H 2.506691 4.183898 2.765158 9.239670 3.738895 46 H 5.634494 6.952888 2.992047 9.638417 6.658673 47 H 6.632910 7.925449 3.468257 10.536373 7.740585 48 H 6.093628 6.953547 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208051 4.788181 4.820243 3.915466 4.674641 18 C 6.664435 4.388018 4.275553 3.671816 4.348051 19 C 10.364868 8.981360 8.941572 8.924030 9.262666 20 C 7.375878 5.370805 5.290337 4.935094 5.478707 21 C 8.362454 6.411671 6.534252 6.147629 6.770245 22 C 9.241429 7.494036 7.602552 7.346150 7.885108 23 C 9.245762 7.690047 7.640432 7.546368 7.933461 24 C 8.361167 6.846806 6.609636 6.600961 6.870135 25 C 7.385024 5.646665 5.353196 5.238647 5.560271 26 C 3.315797 2.517402 1.524938 2.537701 2.999466 27 C 3.722365 3.583840 2.533580 3.623594 3.667087 28 C 4.395224 4.725833 3.809248 4.771639 4.660696 29 C 4.718080 5.085877 4.353233 5.125937 5.099414 30 C 4.397952 4.398238 3.851349 4.424174 4.640332 31 C 3.703079 3.113825 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221577 6.626676 7.632717 33 H 1.081136 2.864008 3.581323 4.878672 5.915729 34 H 4.348767 2.649794 1.923948 2.490863 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127577 5.746473 5.879527 4.951718 5.673790 37 H 8.603130 6.560175 6.823103 6.313136 7.049169 38 H 10.077558 8.354334 8.563914 8.277698 8.864932 39 H 8.611891 7.306334 6.952716 7.077460 7.211555 40 H 6.837012 5.159997 4.636954 4.613524 4.786592 41 H 3.993242 3.821020 2.723372 3.863665 3.820093 42 H 5.551332 6.133885 5.437070 6.177025 6.063775 43 H 5.053262 5.079350 4.700524 5.098659 5.352890 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727101 4.173357 46 H 6.063207 4.221517 2.782766 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173011 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865427 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579098 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218710 7.969337 12.748244 9.103310 31 C 4.531327 6.856552 6.616183 11.505550 7.773930 32 H 6.741480 7.896112 7.011025 8.851189 7.099614 33 H 5.736687 7.635842 7.223043 11.285560 8.081094 34 H 2.449661 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675541 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784108 6.917900 42 H 7.643608 10.058283 9.635941 13.949758 10.628322 43 H 6.517760 8.777417 8.669673 13.640841 9.878353 44 H 3.392242 5.150890 5.019920 9.901028 6.141738 45 H 2.548463 3.918945 3.537075 8.146970 4.487901 46 H 2.767501 4.802514 4.192119 8.574519 5.087114 47 H 2.691467 4.483713 4.393810 9.427056 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047082 7.939997 6.727506 27 C 8.712149 9.622834 9.383104 8.163017 7.075886 28 C 10.095526 11.006741 10.743112 9.501264 8.438001 29 C 10.854731 11.865665 11.728577 10.541319 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863277 8.312580 8.054174 7.301122 6.793853 33 H 9.097798 10.059913 10.117577 9.212747 8.157649 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690713 7.419071 6.433223 42 H 11.932223 12.932251 12.766459 11.558673 10.435727 43 H 11.063353 12.226199 12.334886 11.287929 10.022117 44 H 7.104905 8.264784 8.581044 7.804155 6.566969 45 H 5.426137 6.531036 6.836352 6.118678 4.925836 46 H 6.444848 7.430744 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083843 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657079 6.495043 7.264910 7.268797 33 H 3.143999 3.636071 4.050609 4.069362 3.624403 34 H 3.196936 3.610560 4.996128 5.879235 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101713 36 H 7.302305 8.318027 9.605193 10.031167 9.213572 37 H 8.343088 9.152525 10.522671 11.167966 10.523655 38 H 10.065110 10.645775 12.031843 12.861322 12.395016 39 H 8.165878 8.204638 9.489142 10.621782 10.600079 40 H 5.909470 6.141792 7.481220 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042826 45 H 3.462139 4.492179 5.717541 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127969 4.160725 0.000000 34 H 4.436906 4.969709 4.928094 0.000000 35 H 2.830112 7.123372 4.804311 3.491884 0.000000 36 H 7.853698 8.695373 8.562206 5.242911 5.204746 37 H 9.145790 8.313521 9.276274 5.649034 6.816195 38 H 11.047808 9.062166 10.901325 7.037901 8.943670 39 H 9.458338 7.363672 9.485187 5.033743 8.086503 40 H 7.138370 6.440995 7.567629 2.774479 5.629786 41 H 3.369232 5.303932 4.179178 3.168276 4.521699 42 H 3.390745 8.052875 4.836586 6.932970 6.062350 43 H 2.135914 8.060524 4.146362 6.558652 4.573266 44 H 2.800124 5.152982 2.699872 3.637907 2.572081 45 H 4.103610 4.586087 3.797627 2.551770 3.016624 46 H 4.248954 7.402228 6.237027 2.666749 3.062500 47 H 4.430938 8.585880 6.843243 3.901285 2.516595 48 H 3.068137 7.892710 5.739313 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106203 7.359021 5.454679 42 H 11.094027 12.251212 13.933174 11.597915 9.507664 43 H 9.722774 11.168837 13.144502 11.562310 9.247862 44 H 6.042574 7.113366 9.072077 8.320278 6.123820 45 H 4.824908 5.522107 7.348624 6.693073 4.614345 46 H 5.813769 6.882158 8.457145 6.374373 4.037620 47 H 5.373999 6.966378 8.862344 7.533022 5.145535 48 H 6.704003 8.113988 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522600 0.000000 45 H 4.568101 7.197554 6.081200 1.773211 0.000000 46 H 3.496107 6.397850 6.060037 4.768068 4.402618 47 H 4.898591 6.877922 5.989142 4.920125 4.819585 48 H 3.556894 5.136204 4.548398 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716166274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3625 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000215 -0.000000732 -0.000000672 2 9 0.000000074 -0.000000017 -0.000000003 3 9 0.000000802 0.000001215 0.000000468 4 8 0.000000272 0.000000256 0.000000119 5 7 -0.000000298 0.000000110 -0.000000055 6 7 -0.000000495 0.000000541 0.000001139 7 7 -0.000000776 0.000000248 0.000000591 8 7 -0.000000015 -0.000000301 -0.000000151 9 7 -0.000000249 -0.000000436 -0.000000019 10 6 -0.000000470 0.000000303 0.000001144 11 6 -0.000000596 0.000000921 0.000001145 12 6 -0.000000300 -0.000000279 0.000000063 13 6 0.000000027 0.000000130 0.000000058 14 6 0.000000191 -0.000000111 -0.000000371 15 6 0.000000575 0.000000002 -0.000000502 16 6 0.000000099 -0.000000411 -0.000000424 17 6 -0.000000122 -0.000000853 -0.000000638 18 6 0.000000005 -0.000000645 -0.000000474 19 6 -0.000000451 -0.000000372 -0.000000267 20 6 -0.000000176 -0.000000521 -0.000000408 21 6 -0.000000410 -0.000000788 -0.000000519 22 6 -0.000000415 -0.000000756 -0.000000305 23 6 -0.000000202 -0.000000483 -0.000000199 24 6 -0.000000066 -0.000000198 -0.000000209 25 6 -0.000000046 -0.000000210 -0.000000174 26 6 0.000000196 0.000000378 0.000000105 27 6 0.000000458 0.000000705 0.000000269 28 6 0.000000565 0.000000940 0.000000366 29 6 0.000000567 0.000000828 0.000000310 30 6 0.000000379 0.000000516 0.000000182 31 6 0.000000235 0.000000291 0.000000074 32 1 -0.000000656 0.000000538 0.000001148 33 1 -0.000000319 0.000000354 0.000000850 34 1 0.000000100 0.000000132 0.000000077 35 1 0.000000140 -0.000000225 -0.000000366 36 1 -0.000000351 -0.000001080 -0.000000744 37 1 -0.000000522 -0.000001024 -0.000000475 38 1 -0.000000607 -0.000000944 -0.000000369 39 1 0.000000090 0.000000008 -0.000000060 40 1 0.000000177 -0.000000079 -0.000000146 41 1 0.000000478 0.000000768 0.000000297 42 1 0.000000685 0.000001017 0.000000377 43 1 0.000000342 0.000000440 0.000000134 44 1 -0.000000378 -0.000000077 0.000000160 45 1 -0.000000390 -0.000000242 0.000000131 46 1 0.000000679 0.000000143 -0.000000451 47 1 0.000000675 -0.000000179 -0.000000755 48 1 0.000000713 0.000000181 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000061 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= 3.64D-12 DEPred=-8.21D-12 R=-4.43D-01 Trust test=-4.43D-01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.72323626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78439 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11014 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24155 -0.00000 0.00000 -0.00000 -0.00000 1.24155 D6 -0.86515 0.00000 0.00000 -0.00000 -0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00411 0.00000 0.00000 0.00001 0.00001 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0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-1.032382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976569 6.690077 2 9 0 -2.017281 10.804794 2.789884 3 9 0 2.371024 9.380289 -0.060154 4 8 0 1.086117 8.435278 4.457245 5 7 0 1.114027 11.201022 5.099615 6 7 0 2.097935 10.929560 5.983445 7 7 0 2.721412 12.601920 4.591113 8 7 0 -0.484284 7.381152 6.490646 9 7 0 3.759682 4.203429 11.983762 10 6 0 3.035306 11.794294 5.636923 11 6 0 1.504531 12.195404 4.278951 12 6 0 -0.112853 10.439033 5.104448 13 6 0 -0.055270 9.197291 4.171209 14 6 0 -1.348767 8.336825 4.372329 15 6 0 -1.355672 7.109364 3.451677 16 6 0 -1.468503 7.891448 5.803966 17 6 0 -2.181124 7.280782 8.049670 18 6 0 -0.860602 7.035205 7.770816 19 6 0 2.978825 4.687694 11.271178 20 6 0 0.126613 6.441835 8.683642 21 6 0 -0.106606 6.377086 10.065287 22 6 0 0.822439 5.801279 10.916240 23 6 0 2.016668 5.281561 10.396188 24 6 0 2.265141 5.349535 9.018670 25 6 0 1.326782 5.924712 8.175828 26 6 0 0.059178 9.650890 2.719801 27 6 0 1.176792 9.302227 1.959866 28 6 0 1.284518 9.731908 0.645657 29 6 0 0.311475 10.509842 0.036799 30 6 0 -0.808048 10.865453 0.782486 31 6 0 -0.913195 10.435047 2.095240 32 1 0 3.978281 11.847491 6.164141 33 1 0 0.877804 12.587139 3.489894 34 1 0 0.930485 8.013154 5.323461 35 1 0 -2.212014 8.965295 4.135443 36 1 0 -2.731213 7.072880 8.956083 37 1 0 -1.014751 6.796966 10.485667 38 1 0 0.635321 5.758337 11.983836 39 1 0 3.189800 4.949165 8.616816 40 1 0 1.514899 5.971633 7.109104 41 1 0 1.957090 8.698104 2.405430 42 1 0 0.430832 10.827310 -0.992943 43 1 0 -1.601445 11.471642 0.359177 44 1 0 -0.937912 11.093212 4.816797 45 1 0 -0.267792 10.114799 6.135101 46 1 0 -0.468119 6.498716 3.631734 47 1 0 -2.243964 6.499156 3.635054 48 1 0 -1.360419 7.415287 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435505 3.911130 5.614118 2.839500 0.000000 6 N 5.901480 5.210509 6.244990 3.094270 1.350157 7 N 7.622752 5.378596 5.668859 4.478059 2.191980 8 N 2.556528 5.269445 7.420399 2.777060 4.368178 9 N 9.351330 12.707428 13.182722 9.039079 10.166478 10 C 7.187336 5.883313 6.222972 4.058813 2.081342 11 C 6.600488 4.068695 5.244379 3.787533 1.347137 12 C 4.086371 3.019575 5.827838 2.423105 1.444259 13 C 4.035695 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879844 2.438353 3.846807 15 C 3.717683 3.812073 5.601635 2.954919 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256624 17 C 1.715563 6.333313 9.534108 4.991317 5.910086 18 C 2.544038 6.352747 8.790160 4.090192 5.328086 19 C 8.191611 11.589320 12.279615 8.003525 9.164556 20 C 3.984007 7.639900 9.493464 4.770419 6.039047 21 C 4.701756 8.728504 10.848154 6.091706 7.029808 22 C 6.076025 9.956748 11.648547 6.980407 7.942000 23 C 6.766862 10.229111 11.236558 6.788439 7.994277 24 C 6.296972 9.321844 9.933944 5.631919 7.136102 25 C 4.981515 8.000397 8.992377 4.493186 6.111284 26 C 5.262791 2.376571 3.625742 2.356062 3.029708 27 C 6.423861 3.626120 2.347927 2.645132 3.669793 28 C 7.592982 4.080524 1.342497 4.030982 4.693091 29 C 7.835973 3.617952 2.350964 4.944110 5.172419 30 C 6.920038 2.344263 3.608636 4.795567 4.737571 31 C 5.599669 1.355821 4.067471 3.684480 3.704405 32 H 7.964613 6.958419 6.885652 4.787620 3.123315 33 H 6.800474 3.471063 5.011630 4.268151 2.137363 34 H 4.126050 4.785561 5.738251 0.976084 3.200984 35 H 2.840240 2.287401 6.227318 3.355912 4.121971 36 H 2.450496 7.242851 10.613646 6.055384 6.833723 37 H 4.426249 8.734577 11.373274 6.590872 7.275779 38 H 6.774122 10.818123 12.696019 8.001175 8.788884 39 H 7.122377 9.764999 9.777272 5.820695 7.467613 40 H 4.923660 7.381829 7.984369 3.644963 5.616516 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505945 2.593898 5.987968 6.142123 43 H 7.358552 2.554592 4.508891 5.765124 5.469805 44 H 4.161921 2.314432 6.137410 3.360147 2.074141 45 H 3.484461 3.837614 6.773776 2.732959 2.039984 46 H 4.214194 4.653056 5.476700 2.616752 5.173929 47 H 3.468747 4.393656 6.576747 3.938782 5.960585 48 H 4.611252 3.474215 4.883681 3.353691 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414135 0.000000 9 N 9.165481 11.236721 7.634362 0.000000 10 C 1.321554 1.358127 5.708956 9.921104 0.000000 11 C 2.204493 1.320416 5.658976 11.327907 2.085245 12 C 2.429163 3.602034 3.377891 10.060032 3.468597 13 C 3.304730 4.413363 2.976946 10.026390 4.294694 14 C 4.604098 5.899598 2.479498 10.055601 5.724804 15 C 5.738566 6.934630 3.173093 10.363772 6.782665 16 C 4.688477 6.419886 1.304078 8.895240 5.961913 17 C 5.991094 8.019412 2.306489 7.761466 7.307823 18 C 5.207076 7.343681 1.378451 6.864029 6.510032 19 C 8.227817 10.359753 6.488553 1.162767 9.069276 20 C 5.596145 7.837628 2.462669 5.394483 6.811152 21 C 6.499728 8.758586 3.732137 4.832547 7.669952 22 C 7.229012 9.479559 4.877438 3.510004 8.287592 23 C 7.167900 9.369269 5.090805 2.592462 8.130431 24 C 6.354308 8.509320 4.251789 3.512689 7.318762 25 C 5.518127 7.705860 2.870716 4.835512 6.619447 26 C 4.054985 4.392935 4.434675 11.366157 4.686269 27 C 4.436880 4.494138 5.194004 11.538958 4.815103 28 C 5.530642 5.086085 6.543594 12.854694 5.677274 29 C 6.223359 5.561147 7.216237 13.942413 6.358495 30 C 5.958088 5.475221 6.695392 13.809971 6.260964 31 C 4.942629 4.912747 5.369343 12.587760 5.475558 32 H 2.100226 2.150186 6.322127 9.609758 1.081661 33 H 3.233278 2.147508 6.161339 12.277524 3.145338 34 H 3.209975 4.980013 1.939928 8.177895 4.338842 35 H 5.084202 6.145841 3.322882 10.951376 6.147523 36 H 6.857932 8.908106 3.349940 7.715718 8.158511 37 H 6.858363 9.077564 4.072205 5.636128 8.055219 38 H 8.055152 10.287796 5.836281 3.489896 9.081630 39 H 6.625098 8.659695 4.892243 3.495313 7.467222 40 H 5.117429 7.194209 2.523086 5.650477 6.195347 41 H 4.219173 4.538852 4.937982 10.732934 4.603421 42 H 7.173540 6.291079 8.289605 14.944962 7.188426 43 H 6.753640 6.154177 7.454869 14.720719 7.032650 44 H 3.256412 3.964566 4.097187 10.995539 4.117109 45 H 2.506691 4.183898 2.765160 9.239679 3.738895 46 H 5.634497 6.952885 2.992045 9.638413 6.658672 47 H 6.632911 7.925448 3.468256 10.536368 7.740585 48 H 6.093632 6.953548 4.180960 11.328240 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448728 2.969394 2.523559 1.504088 2.481461 17 C 7.208043 4.788176 4.820241 3.915466 4.674643 18 C 6.664430 4.388017 4.275552 3.671816 4.348051 19 C 10.364868 8.981365 8.941574 8.924030 9.262663 20 C 7.375874 5.370807 5.290337 4.935094 5.478706 21 C 8.362433 6.411660 6.534245 6.147627 6.770246 22 C 9.241411 7.494028 7.602546 7.346148 7.885109 23 C 9.245761 7.690051 7.640434 7.546368 7.933459 24 C 8.361183 6.846823 6.609645 6.600963 6.870130 25 C 7.385041 5.646682 5.353206 5.238650 5.560266 26 C 3.315803 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667087 28 C 4.395230 4.725832 3.809248 4.771639 4.660696 29 C 4.718088 5.085876 4.353233 5.125937 5.099414 30 C 4.397961 4.398236 3.851348 4.424173 4.640332 31 C 3.703087 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454670 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581324 4.878676 5.915732 34 H 4.348764 2.649795 1.923948 2.490864 3.089809 35 H 4.926145 2.741779 2.169481 1.093748 2.155305 36 H 8.127567 5.746468 5.879525 4.951718 5.673793 37 H 8.603095 6.560152 6.823089 6.313131 7.049172 38 H 10.077530 8.354320 8.563904 8.277695 8.864934 39 H 8.611920 7.306360 6.952731 7.077464 7.211548 40 H 6.837046 5.160028 4.636974 4.613529 4.786583 41 H 3.993244 3.821020 2.723372 3.863665 3.820094 42 H 5.551340 6.133884 5.437069 6.177025 6.063775 43 H 5.053271 5.079348 4.700523 5.098658 5.352890 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727098 4.173354 46 H 6.063209 4.221517 2.782766 2.168563 1.092273 47 H 6.849311 4.714168 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612661 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774770 2.452764 2.424660 23 C 6.328225 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763010 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761992 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381997 28 C 6.129810 8.534524 7.914647 11.883454 8.762108 29 C 6.579097 8.991439 8.559315 12.931489 9.557758 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531325 6.856549 6.616181 11.505551 7.773930 32 H 6.741473 7.896095 7.011012 8.851182 7.099602 33 H 5.736688 7.635837 7.223040 11.285561 8.081093 34 H 2.449661 4.201273 3.186522 7.115456 3.795533 35 H 2.118944 4.261421 4.332147 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607065 2.939322 37 H 4.829297 2.743827 2.729640 4.584180 2.162435 38 H 6.867826 5.072264 4.649485 2.673232 3.408406 39 H 6.186189 5.882594 4.633900 2.675540 3.408173 40 H 3.780180 4.032260 2.685526 4.595045 2.151185 41 H 4.892385 7.140802 6.284265 9.784110 6.917900 42 H 7.643607 10.058281 9.635939 13.949760 10.628322 43 H 6.517759 8.777414 8.669672 13.640842 9.878352 44 H 3.392244 5.150889 5.019923 9.901036 6.141743 45 H 2.548460 3.918937 3.537073 8.146979 4.487904 46 H 2.767501 4.802517 4.192119 8.574516 5.087113 47 H 2.691467 4.483717 4.393810 9.427052 5.577738 48 H 3.436176 5.707923 5.404757 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043721 9.087556 9.047084 7.940005 6.727515 27 C 8.712142 9.622829 9.383106 8.163026 7.075895 28 C 10.095519 11.006736 10.743114 9.501272 8.438010 29 C 10.854724 11.865659 11.728578 10.541327 9.396704 30 C 10.334789 11.445405 11.470926 10.378081 9.144940 31 C 8.979938 10.114063 10.200405 9.159593 7.895199 32 H 7.863242 8.312548 8.054166 7.301138 6.793868 33 H 9.097781 10.059899 10.117577 9.212762 8.157664 34 H 5.122225 6.015250 5.862930 4.746656 3.557336 35 H 6.804016 8.074535 8.405271 7.547486 6.171947 36 H 2.933092 4.252955 5.274950 5.285583 4.288870 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265554 9.061617 8.690715 7.419080 6.433233 42 H 11.932217 12.932245 12.766460 11.558681 10.435734 43 H 11.063346 12.226193 12.334886 11.287936 10.022124 44 H 7.104898 8.264780 8.581051 7.804173 6.566987 45 H 5.426126 6.531029 6.836359 6.118698 4.925857 46 H 6.444850 7.430745 7.308452 6.149017 4.919343 47 H 6.777249 7.931300 8.083839 7.115967 5.805070 48 H 7.833632 8.935936 8.936108 7.821996 6.540057 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661087 5.657087 6.495054 7.264922 7.268807 33 H 3.144002 3.636072 4.050611 4.069368 3.624411 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318025 9.605192 10.031165 9.213569 37 H 8.343074 9.152512 10.522658 11.167952 10.523641 38 H 10.065101 10.645765 12.031834 12.861312 12.395006 39 H 8.165892 8.204653 9.489157 10.621797 10.600093 40 H 5.909487 6.141810 7.481236 8.488879 8.328964 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980158 4.918410 4.974903 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323532 3.655210 4.737292 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963497 5.409579 48 H 2.667162 3.192812 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517476 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436906 4.969703 4.928091 0.000000 35 H 2.830111 7.123372 4.804316 3.491885 0.000000 36 H 7.853695 8.695353 8.562200 5.242908 5.204745 37 H 9.145776 8.313469 9.276244 5.649020 6.816189 38 H 11.047798 9.062121 10.901302 7.037891 8.943667 39 H 9.458351 7.363709 9.485214 5.033757 8.086507 40 H 7.138385 6.441033 7.567660 2.774503 5.629792 41 H 3.369232 5.303938 4.179176 3.168277 4.521699 42 H 3.390745 8.052889 4.836591 6.932971 6.062349 43 H 2.135914 8.060534 4.146371 6.558652 4.573264 44 H 2.800119 5.152983 2.699873 3.637908 2.572082 45 H 4.103606 4.586088 3.797627 2.551772 3.016619 46 H 4.248954 7.402227 6.237028 2.666750 3.062500 47 H 4.430938 8.585878 6.843247 3.901286 2.516595 48 H 3.068137 7.892712 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315599 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299496 4.958349 4.303132 0.000000 40 H 4.759574 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816825 10.106194 7.359037 5.454698 42 H 11.094025 12.251199 13.933165 11.597928 9.507679 43 H 9.722770 11.168822 13.144492 11.562323 9.247876 44 H 6.042573 7.113348 9.072067 8.320304 6.123849 45 H 4.824900 5.522082 7.348610 6.693102 4.614379 46 H 5.813772 6.882162 8.457147 6.374364 4.037608 47 H 5.374004 6.966388 8.862350 7.533008 5.145518 48 H 6.704005 8.113990 9.926098 8.087150 5.701072 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522594 0.000000 45 H 4.568104 7.197552 6.081196 1.773212 0.000000 46 H 3.496108 6.397850 6.060037 4.768068 4.402617 47 H 4.898592 6.877921 5.989141 4.920125 4.819582 48 H 3.556894 5.136203 4.548397 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715520493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2354 1317. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000000842 -0.000000565 2 9 0.000000016 0.000000000 -0.000000084 3 9 0.000000766 0.000001226 0.000000489 4 8 0.000000172 0.000000354 0.000000045 5 7 -0.000000723 0.000000330 0.000001204 6 7 -0.000000465 -0.000000105 0.000000144 7 7 -0.000000389 0.000000960 0.000001510 8 7 0.000000052 -0.000000298 -0.000000538 9 7 -0.000000423 -0.000000366 -0.000000159 10 6 -0.000000788 0.000000602 0.000000825 11 6 -0.000000151 -0.000000257 0.000000358 12 6 -0.000000260 0.000000224 0.000000355 13 6 0.000000154 0.000000146 0.000000020 14 6 0.000000203 -0.000000206 -0.000000269 15 6 0.000000593 0.000000047 -0.000000497 16 6 0.000000026 -0.000000330 -0.000000390 17 6 -0.000000360 -0.000000834 -0.000000613 18 6 -0.000000252 -0.000000498 -0.000000368 19 6 -0.000000192 -0.000000452 -0.000000074 20 6 -0.000000180 -0.000000544 -0.000000332 21 6 -0.000000383 -0.000000825 -0.000000259 22 6 -0.000000453 -0.000000774 -0.000000374 23 6 -0.000000279 -0.000000474 -0.000000201 24 6 0.000000017 -0.000000227 -0.000000082 25 6 0.000000071 -0.000000251 -0.000000298 26 6 0.000000314 0.000000360 0.000000140 27 6 0.000000451 0.000000681 0.000000279 28 6 0.000000638 0.000000913 0.000000291 29 6 0.000000575 0.000000825 0.000000310 30 6 0.000000349 0.000000533 0.000000189 31 6 0.000000225 0.000000335 0.000000072 32 1 -0.000000785 0.000000547 0.000001106 33 1 -0.000000492 0.000000463 0.000000576 34 1 0.000000101 0.000000084 0.000000042 35 1 0.000000176 -0.000000247 -0.000000354 36 1 -0.000000338 -0.000001084 -0.000000765 37 1 -0.000000558 -0.000001043 -0.000000507 38 1 -0.000000623 -0.000000972 -0.000000406 39 1 0.000000112 0.000000042 -0.000000083 40 1 0.000000195 -0.000000018 -0.000000250 41 1 0.000000491 0.000000751 0.000000314 42 1 0.000000686 0.000001022 0.000000366 43 1 0.000000340 0.000000450 0.000000119 44 1 -0.000000339 -0.000000161 0.000000232 45 1 -0.000000389 -0.000000212 0.000000155 46 1 0.000000680 0.000000138 -0.000000446 47 1 0.000000681 -0.000000180 -0.000000755 48 1 0.000000711 0.000000167 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001510 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000072 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= 1.55D-11 DEPred=-1.03D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.05247695D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.196853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976563 6.690078 2 9 0 -2.017277 10.804805 2.789888 3 9 0 2.371016 9.380275 -0.060157 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114038 11.201015 5.099609 6 7 0 2.097952 10.929547 5.983431 7 7 0 2.721424 12.601911 4.591102 8 7 0 -0.484288 7.381157 6.490651 9 7 0 3.759689 4.203446 11.983765 10 6 0 3.035321 11.794282 5.636909 11 6 0 1.504545 12.195393 4.278940 12 6 0 -0.112844 10.439032 5.104450 13 6 0 -0.055271 9.197290 4.171210 14 6 0 -1.348772 8.336831 4.372334 15 6 0 -1.355686 7.109371 3.451680 16 6 0 -1.468507 7.891452 5.803970 17 6 0 -2.181131 7.280774 8.049669 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978830 4.687709 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106630 6.377042 10.065284 22 6 0 0.822417 5.801239 10.916236 23 6 0 2.016671 5.281570 10.396191 24 6 0 2.265164 5.349589 9.018679 25 6 0 1.326802 5.924761 8.175836 26 6 0 0.059176 9.650889 2.719802 27 6 0 1.176787 9.302220 1.959865 28 6 0 1.284513 9.731900 0.645655 29 6 0 0.311474 10.509840 0.036800 30 6 0 -0.808046 10.865457 0.782489 31 6 0 -0.913193 10.435051 2.095242 32 1 0 3.978298 11.847477 6.164124 33 1 0 0.877814 12.587129 3.489886 34 1 0 0.930480 8.013148 5.323459 35 1 0 -2.212016 8.965307 4.135450 36 1 0 -2.731222 7.072869 8.956080 37 1 0 -1.014795 6.796882 10.485661 38 1 0 0.635282 5.758261 11.983828 39 1 0 3.189841 4.949258 8.616829 40 1 0 1.514936 5.971716 7.109117 41 1 0 1.957082 8.698092 2.405427 42 1 0 0.430831 10.827307 -0.992943 43 1 0 -1.601440 11.471650 0.359181 44 1 0 -0.937903 11.093214 4.816805 45 1 0 -0.267777 10.114798 6.135104 46 1 0 -0.468136 6.498719 3.631733 47 1 0 -2.243980 6.499167 3.635059 48 1 0 -1.360437 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245679 4.790711 0.000000 5 N 5.435520 3.911129 5.614114 2.839500 0.000000 6 N 5.901498 5.210508 6.244979 3.094267 1.350156 7 N 7.622767 5.378592 5.668856 4.478064 2.191980 8 N 2.556527 5.269446 7.420399 2.777060 4.368176 9 N 9.351332 12.707425 13.182717 9.039076 10.166466 10 C 7.187354 5.883310 6.222965 4.058816 2.081342 11 C 6.600502 4.068690 5.244371 3.787532 1.347138 12 C 4.086384 3.019578 5.827838 2.423105 1.444258 13 C 4.035700 2.888187 4.881068 1.401872 2.498824 14 C 2.847080 3.006980 5.879844 2.438352 3.846806 15 C 3.717675 3.812073 5.601634 2.954918 5.055369 16 C 1.739097 4.227701 7.165648 2.938621 4.256627 17 C 1.715562 6.333320 9.534109 4.991320 5.910100 18 C 2.544037 6.352751 8.790160 4.090194 5.328092 19 C 8.191612 11.589317 12.279611 8.003522 9.164546 20 C 3.984007 7.639902 9.493463 4.770419 6.039048 21 C 4.701755 8.728520 10.848166 6.091722 7.029842 22 C 6.076025 9.956760 11.648556 6.980420 7.942026 23 C 6.766863 10.229110 11.236554 6.788437 7.994269 24 C 6.296974 9.321830 9.933927 5.631900 7.136062 25 C 4.981517 8.000383 8.992361 4.493165 6.111243 26 C 5.262795 2.376571 3.625742 2.356061 3.029705 27 C 6.423863 3.626120 2.347927 2.645131 3.669790 28 C 7.592984 4.080524 1.342497 4.030981 4.693087 29 C 7.835977 3.617952 2.350964 4.944109 5.172415 30 C 6.920044 2.344263 3.608636 4.795567 4.737567 31 C 5.599675 1.355821 4.067471 3.684480 3.704402 32 H 7.964631 6.958416 6.885646 4.787624 3.123314 33 H 6.800485 3.471056 5.011623 4.268149 2.137364 34 H 4.126052 4.785562 5.738249 0.976084 3.200984 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242858 10.613647 6.055388 6.833739 37 H 4.426248 8.734606 11.373299 6.590900 7.275842 38 H 6.774121 10.818142 12.696036 8.001195 8.788927 39 H 7.122380 9.764975 9.777242 5.820663 7.467547 40 H 4.923664 7.381803 7.984337 3.644918 5.616440 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869626 4.505945 2.593898 5.987967 6.142118 43 H 7.358559 2.554592 4.508891 5.765124 5.469802 44 H 4.161932 2.314438 6.137415 3.360147 2.074141 45 H 3.484479 3.837621 6.773774 2.732956 2.039983 46 H 4.214187 4.653054 5.476696 2.616751 5.173928 47 H 3.468734 4.393657 6.576747 3.938781 5.960585 48 H 4.611245 3.474212 4.883683 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417726 6.414136 0.000000 9 N 9.165468 11.236710 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921092 0.000000 11 C 2.204493 1.320416 5.658973 11.327895 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468596 13 C 3.304728 4.413364 2.976944 10.026385 4.294694 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738564 6.934630 3.173097 10.363780 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991113 8.019428 2.306489 7.761469 7.307841 18 C 5.207084 7.343689 1.378452 6.864030 6.510042 19 C 8.227805 10.359744 6.488553 1.162767 9.069266 20 C 5.596149 7.837632 2.462669 5.394484 6.811158 21 C 6.499770 8.758628 3.732142 4.832547 7.669997 22 C 7.229045 9.479593 4.877441 3.510003 8.287629 23 C 7.167893 9.369264 5.090806 2.592461 8.130426 24 C 6.354260 8.509276 4.251786 3.512689 7.318714 25 C 5.518079 7.705817 2.870712 4.835513 6.619401 26 C 4.054979 4.392933 4.434674 11.366153 4.686266 27 C 4.436871 4.494137 5.194004 11.538954 4.815099 28 C 5.530632 5.086081 6.543594 12.854689 5.677267 29 C 6.223350 5.561141 7.216237 13.942409 6.358487 30 C 5.958082 5.475214 6.695392 13.809967 6.260957 31 C 4.942625 4.912743 5.369343 12.587757 5.475553 32 H 2.100226 2.150186 6.322129 9.609746 1.081661 33 H 3.233278 2.147509 6.161335 12.277513 3.145338 34 H 3.209975 4.980018 1.939927 8.177892 4.338846 35 H 5.084201 6.145839 3.322882 10.951375 6.147522 36 H 6.857954 8.908125 3.349940 7.715723 8.158533 37 H 6.858439 9.077639 4.072214 5.636127 8.055300 38 H 8.055207 10.287853 5.836285 3.489895 9.081691 39 H 6.625017 8.659618 4.892238 3.495314 7.467138 40 H 5.117339 7.194129 2.523078 5.650477 6.195259 41 H 4.219164 4.538854 4.937981 10.732930 4.603419 42 H 7.173531 6.291072 8.289606 14.944958 7.188417 43 H 6.753634 6.154170 7.454870 14.720715 7.032643 44 H 3.256412 3.964566 4.097181 10.995525 4.117108 45 H 2.506690 4.183898 2.765155 9.239664 3.738893 46 H 5.634495 6.952887 2.992051 9.638424 6.658673 47 H 6.632910 7.925449 3.468260 10.536378 7.740586 48 H 6.093630 6.953548 4.180964 11.328248 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969396 2.523560 1.504088 2.481461 17 C 7.208057 4.788186 4.820245 3.915466 4.674639 18 C 6.664436 4.388019 4.275554 3.671817 4.348052 19 C 10.364857 8.981355 8.941570 8.924031 9.262671 20 C 7.375875 5.370804 5.290337 4.935094 5.478709 21 C 8.362468 6.411683 6.534260 6.147632 6.770245 22 C 9.241439 7.494044 7.602557 7.346152 7.885109 23 C 9.245754 7.690043 7.640431 7.546369 7.933466 24 C 8.361142 6.846790 6.609627 6.600960 6.870143 25 C 7.384999 5.646648 5.353186 5.238646 5.560279 26 C 3.315796 2.517402 1.524938 2.537701 2.999465 27 C 3.722363 3.583840 2.533580 3.623594 3.667086 28 C 4.395221 4.725833 3.809248 4.771639 4.660696 29 C 4.718078 5.085877 4.353233 5.125938 5.099413 30 C 4.397952 4.398238 3.851349 4.424175 4.640331 31 C 3.703079 3.113826 2.564708 3.126884 3.618822 32 H 3.129604 4.454669 5.221578 6.626676 7.632719 33 H 1.081136 2.864008 3.581320 4.878671 5.915726 34 H 4.348763 2.649793 1.923948 2.490863 3.089810 35 H 4.926141 2.741779 2.169480 1.093748 2.155305 36 H 8.127583 5.746478 5.879529 4.951717 5.673787 37 H 8.603161 6.560199 6.823118 6.313142 7.049167 38 H 10.077578 8.354349 8.563923 8.277701 8.864931 39 H 8.611850 7.306309 6.952701 7.077457 7.211565 40 H 6.836970 5.159968 4.636936 4.613521 4.786604 41 H 3.993238 3.821020 2.723371 3.863664 3.820093 42 H 5.551330 6.133885 5.437070 6.177026 6.063774 43 H 5.053262 5.079351 4.700524 5.098660 5.352889 44 H 2.733065 1.091520 2.188689 2.822059 4.231916 45 H 3.303838 1.091503 2.178040 2.727101 4.173356 46 H 6.063204 4.221516 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129811 8.534526 7.914649 11.883449 8.762108 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748242 9.103311 31 C 4.531328 6.856554 6.616184 11.505548 7.773931 32 H 6.741479 7.896115 7.011023 8.851173 7.099609 33 H 5.736688 7.635848 7.223044 11.285551 8.081092 34 H 2.449661 4.201275 3.186524 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643608 10.058284 9.635941 13.949756 10.628322 43 H 6.517761 8.777420 8.669675 13.640839 9.878354 44 H 3.392243 5.150896 5.019922 9.901023 6.141738 45 H 2.548464 3.918951 3.537076 8.146965 4.487899 46 H 2.767501 4.802513 4.192121 8.574526 5.087118 47 H 2.691466 4.483708 4.393809 9.427061 5.577741 48 H 3.436175 5.707919 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087567 9.047081 7.939988 6.727497 27 C 8.712156 9.622839 9.383103 8.163009 7.075877 28 C 10.095532 11.006746 10.743111 9.501255 8.437993 29 C 10.854738 11.865670 11.728575 10.541311 9.396689 30 C 10.334803 11.445416 11.470924 10.378066 9.144925 31 C 8.979953 10.114074 10.200403 9.159577 7.895184 32 H 7.863292 8.312590 8.054161 7.301087 6.793820 33 H 9.097812 10.059923 10.117570 9.212723 8.157626 34 H 5.122240 6.015262 5.862929 4.746638 3.557314 35 H 6.804021 8.074538 8.405271 7.547482 6.171942 36 H 2.933086 4.252953 5.274956 5.285593 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061627 8.690712 7.419062 6.433214 42 H 11.932230 12.932256 12.766458 11.558665 10.435719 43 H 11.063360 12.226204 12.334885 11.287921 10.022110 44 H 7.104916 8.264792 8.581040 7.804140 6.566954 45 H 5.426150 6.531044 6.836348 6.118661 4.925817 46 H 6.444849 7.430747 7.308461 6.149034 4.919361 47 H 6.777240 7.931295 8.083847 7.115987 5.805091 48 H 7.833632 8.935938 8.936115 7.822008 6.540068 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495047 7.264914 7.268800 33 H 3.143995 3.636066 4.050602 4.069358 3.624400 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343102 9.152538 10.522684 11.167979 10.523669 38 H 10.065120 10.645784 12.031852 12.861331 12.395025 39 H 8.165863 8.204622 9.489128 10.621768 10.600066 40 H 5.909453 6.141775 7.481204 8.488849 8.328936 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980161 4.918415 4.974909 4.042827 45 H 3.462139 4.492179 5.717541 6.138478 5.431931 46 H 3.323530 3.655206 4.737288 5.442465 5.225145 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930584 4.238961 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517472 0.000000 33 H 3.127967 4.160725 0.000000 34 H 4.436906 4.969708 4.928090 0.000000 35 H 2.830113 7.123371 4.804311 3.491884 0.000000 36 H 7.853700 8.695377 8.562213 5.242912 5.204745 37 H 9.145804 8.313555 9.276303 5.649047 6.816200 38 H 11.047818 9.062189 10.901344 7.037909 8.943673 39 H 9.458325 7.363617 9.485150 5.033728 8.086499 40 H 7.138355 6.440942 7.567591 2.774456 5.629782 41 H 3.369232 5.303937 4.179172 3.168276 4.521699 42 H 3.390745 8.052880 4.836581 6.932970 6.062351 43 H 2.135914 8.060527 4.146361 6.558652 4.573267 44 H 2.800124 5.152981 2.699875 3.637906 2.572081 45 H 4.103610 4.586085 3.797628 2.551768 3.016623 46 H 4.248952 7.402229 6.237021 2.666751 3.062500 47 H 4.430938 8.585880 6.843241 3.901285 2.516596 48 H 3.068136 7.892713 5.739310 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315579 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816849 10.106212 7.359005 5.454660 42 H 11.094028 12.251225 13.933184 11.597901 9.507650 43 H 9.722776 11.168850 13.144511 11.562298 9.247849 44 H 6.042580 7.113390 9.072092 8.320255 6.123794 45 H 4.824915 5.522133 7.348639 6.693047 4.614314 46 H 5.813767 6.882156 8.457145 6.374387 4.037636 47 H 5.373993 6.966368 8.862338 7.533038 5.145555 48 H 6.704000 8.113987 9.926097 8.087166 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522600 0.000000 45 H 4.568101 7.197554 6.081201 1.773212 0.000000 46 H 3.496105 6.397846 6.060035 4.768067 4.402618 47 H 4.898590 6.877922 5.989142 4.920125 4.819584 48 H 3.556895 5.136204 4.548396 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717028780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000188 -0.000000740 -0.000000670 2 9 0.000000109 -0.000000029 -0.000000020 3 9 0.000000826 0.000001208 0.000000450 4 8 0.000000278 0.000000210 0.000000141 5 7 -0.000000179 -0.000000166 -0.000000079 6 7 -0.000000655 0.000000735 0.000001180 7 7 -0.000000456 0.000000099 0.000000743 8 7 0.000000043 -0.000000276 -0.000000232 9 7 -0.000000316 -0.000000382 -0.000000090 10 6 -0.000000394 0.000000396 0.000000952 11 6 -0.000000920 0.000001032 0.000001297 12 6 -0.000000225 -0.000000285 0.000000013 13 6 -0.000000027 0.000000237 0.000000050 14 6 0.000000193 -0.000000119 -0.000000354 15 6 0.000000589 -0.000000019 -0.000000499 16 6 0.000000056 -0.000000414 -0.000000441 17 6 -0.000000151 -0.000000809 -0.000000693 18 6 -0.000000086 -0.000000685 -0.000000365 19 6 -0.000000085 -0.000000627 0.000000074 20 6 -0.000000157 -0.000000531 -0.000000339 21 6 -0.000000454 -0.000000743 -0.000000600 22 6 -0.000000569 -0.000000672 -0.000000266 23 6 -0.000000354 -0.000000387 -0.000000292 24 6 -0.000000065 -0.000000177 -0.000000441 25 6 -0.000000068 -0.000000224 -0.000000207 26 6 0.000000224 0.000000367 0.000000114 27 6 0.000000454 0.000000706 0.000000267 28 6 0.000000544 0.000000926 0.000000431 29 6 0.000000574 0.000000847 0.000000273 30 6 0.000000386 0.000000515 0.000000159 31 6 0.000000182 0.000000281 0.000000153 32 1 -0.000000684 0.000000527 0.000001142 33 1 -0.000000363 0.000000403 0.000000782 34 1 0.000000116 0.000000148 0.000000050 35 1 0.000000122 -0.000000246 -0.000000371 36 1 -0.000000298 -0.000001097 -0.000000737 37 1 -0.000000515 -0.000001003 -0.000000485 38 1 -0.000000586 -0.000000956 -0.000000303 39 1 0.000000144 -0.000000032 -0.000000055 40 1 0.000000160 -0.000000075 -0.000000161 41 1 0.000000489 0.000000776 0.000000289 42 1 0.000000681 0.000001019 0.000000373 43 1 0.000000329 0.000000446 0.000000138 44 1 -0.000000351 -0.000000104 0.000000137 45 1 -0.000000410 -0.000000222 0.000000149 46 1 0.000000666 0.000000140 -0.000000458 47 1 0.000000666 -0.000000177 -0.000000751 48 1 0.000000721 0.000000178 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000080 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 2.73D-12 DEPred=-2.20D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.43286207D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 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D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000032 0.000004 NO Predicted change in Energy=-2.971953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962495 7.976574 6.690078 2 9 0 -2.017282 10.804791 2.789883 3 9 0 2.371026 9.380292 -0.060153 4 8 0 1.086118 8.435279 4.457245 5 7 0 1.114024 11.201023 5.099616 6 7 0 2.097933 10.929560 5.983445 7 7 0 2.721408 12.601923 4.591116 8 7 0 -0.484284 7.381150 6.490645 9 7 0 3.759681 4.203424 11.983760 10 6 0 3.035303 11.794295 5.636924 11 6 0 1.504527 12.195408 4.278955 12 6 0 -0.112855 10.439033 5.104447 13 6 0 -0.055269 9.197291 4.171209 14 6 0 -1.348766 8.336823 4.372328 15 6 0 -1.355668 7.109362 3.451677 16 6 0 -1.468503 7.891448 5.803965 17 6 0 -2.181122 7.280788 8.049671 18 6 0 -0.860601 7.035206 7.770816 19 6 0 2.978824 4.687690 11.271177 20 6 0 0.126614 6.441836 8.683642 21 6 0 -0.106602 6.377092 10.065288 22 6 0 0.822442 5.801285 10.916240 23 6 0 2.016668 5.281558 10.396187 24 6 0 2.265137 5.349526 9.018668 25 6 0 1.326778 5.924704 8.175826 26 6 0 0.059179 9.650889 2.719800 27 6 0 1.176794 9.302229 1.959866 28 6 0 1.284520 9.731910 0.645657 29 6 0 0.311475 10.509842 0.036799 30 6 0 -0.808049 10.865452 0.782486 31 6 0 -0.913195 10.435045 2.095239 32 1 0 3.978279 11.847492 6.164142 33 1 0 0.877798 12.587145 3.489899 34 1 0 0.930485 8.013154 5.323461 35 1 0 -2.212014 8.965293 4.135441 36 1 0 -2.731210 7.072889 8.956085 37 1 0 -1.014744 6.796979 10.485669 38 1 0 0.635327 5.758347 11.983837 39 1 0 3.189793 4.949150 8.616813 40 1 0 1.514893 5.971621 7.109102 41 1 0 1.957092 8.698106 2.405431 42 1 0 0.430833 10.827310 -0.992943 43 1 0 -1.601446 11.471639 0.359176 44 1 0 -0.937914 11.093210 4.816795 45 1 0 -0.267795 10.114799 6.135100 46 1 0 -0.468116 6.498714 3.631735 47 1 0 -2.243960 6.499153 3.635053 48 1 0 -1.360415 7.415284 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909559 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646205 4.245678 4.790712 0.000000 5 N 5.435499 3.911131 5.614119 2.839500 0.000000 6 N 5.901474 5.210509 6.244989 3.094269 1.350157 7 N 7.622746 5.378597 5.668860 4.478060 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707429 13.182723 9.039080 10.166481 10 C 7.187330 5.883314 6.222971 4.058813 2.081342 11 C 6.600482 4.068696 5.244383 3.787536 1.347137 12 C 4.086365 3.019575 5.827838 2.423105 1.444259 13 C 4.035693 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846807 15 C 3.717686 3.812074 5.601636 2.954918 5.055371 16 C 1.739097 4.227697 7.165648 2.938621 4.256623 17 C 1.715563 6.333310 9.534108 4.991316 5.910081 18 C 2.544037 6.352746 8.790160 4.090192 5.328084 19 C 8.191612 11.589321 12.279616 8.003526 9.164559 20 C 3.984007 7.639900 9.493464 4.770419 6.039047 21 C 4.701756 8.728502 10.848152 6.091704 7.029803 22 C 6.076025 9.956747 11.648545 6.980406 7.941997 23 C 6.766862 10.229112 11.236558 6.788439 7.994279 24 C 6.296972 9.321845 9.933946 5.631921 7.136109 25 C 4.981514 8.000399 8.992380 4.493189 6.111291 26 C 5.262789 2.376571 3.625742 2.356062 3.029709 27 C 6.423860 3.626120 2.347927 2.645132 3.669794 28 C 7.592981 4.080524 1.342497 4.030982 4.693092 29 C 7.835972 3.617952 2.350964 4.944110 5.172420 30 C 6.920037 2.344263 3.608636 4.795567 4.737571 31 C 5.599666 1.355821 4.067471 3.684480 3.704405 32 H 7.964607 6.958419 6.885650 4.787619 3.123315 33 H 6.800467 3.471065 5.011637 4.268155 2.137364 34 H 4.126049 4.785561 5.738251 0.976084 3.200984 35 H 2.840239 2.287401 6.227317 3.355912 4.121971 36 H 2.450496 7.242848 10.613646 6.055383 6.833716 37 H 4.426250 8.734573 11.373271 6.590868 7.275769 38 H 6.774123 10.818120 12.696016 8.001173 8.788878 39 H 7.122377 9.765003 9.777277 5.820700 7.467624 40 H 4.923659 7.381832 7.984373 3.644969 5.616527 41 H 6.563624 4.514596 2.591490 2.244463 3.772796 42 H 8.869622 4.505946 2.593898 5.987968 6.142124 43 H 7.358550 2.554592 4.508891 5.765124 5.469806 44 H 4.161915 2.314432 6.137410 3.360147 2.074141 45 H 3.484454 3.837614 6.773776 2.732959 2.039984 46 H 4.214198 4.653056 5.476701 2.616751 5.173929 47 H 3.468752 4.393657 6.576748 3.938782 5.960586 48 H 4.611256 3.474216 4.883682 3.353690 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414137 0.000000 9 N 9.165485 11.236725 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921108 0.000000 11 C 2.204493 1.320416 5.658978 11.327911 2.085245 12 C 2.429164 3.602034 3.377892 10.060035 3.468597 13 C 3.304730 4.413364 2.976946 10.026391 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738565 6.934631 3.173091 10.363769 6.782664 16 C 4.688475 6.419885 1.304078 8.895240 5.961911 17 C 5.991088 8.019406 2.306489 7.761467 7.307817 18 C 5.207073 7.343679 1.378451 6.864030 6.510030 19 C 8.227820 10.359757 6.488553 1.162767 9.069279 20 C 5.596145 7.837627 2.462669 5.394483 6.811151 21 C 6.499722 8.758579 3.732137 4.832548 7.669945 22 C 7.229008 9.479554 4.877438 3.510004 8.287587 23 C 7.167902 9.369272 5.090806 2.592462 8.130433 24 C 6.354315 8.509328 4.251789 3.512689 7.318770 25 C 5.518134 7.705867 2.870717 4.835513 6.619455 26 C 4.054984 4.392936 4.434675 11.366158 4.686269 27 C 4.436879 4.494140 5.194005 11.538959 4.815102 28 C 5.530641 5.086087 6.543594 12.854695 5.677273 29 C 6.223359 5.561150 7.216237 13.942414 6.358495 30 C 5.958088 5.475223 6.695392 13.809972 6.260965 31 C 4.942629 4.912749 5.369343 12.587761 5.475558 32 H 2.100226 2.150186 6.322127 9.609762 1.081661 33 H 3.233278 2.147509 6.161341 12.277528 3.145338 34 H 3.209975 4.980014 1.939928 8.177896 4.338841 35 H 5.084202 6.145842 3.322882 10.951377 6.147523 36 H 6.857925 8.908099 3.349940 7.715719 8.158504 37 H 6.858353 9.077552 4.072205 5.636129 8.055208 38 H 8.055145 10.287788 5.836281 3.489896 9.081622 39 H 6.625111 8.659709 4.892244 3.495313 7.467236 40 H 5.117441 7.194223 2.523087 5.650477 6.195361 41 H 4.219172 4.538853 4.937983 10.732935 4.603420 42 H 7.173540 6.291082 8.289605 14.944963 7.188426 43 H 6.753640 6.154179 7.454869 14.720720 7.032651 44 H 3.256412 3.964566 4.097188 10.995542 4.117109 45 H 2.506691 4.183899 2.765161 9.239683 3.738896 46 H 5.634496 6.952886 2.992043 9.638410 6.658671 47 H 6.632910 7.925449 3.468254 10.536365 7.740584 48 H 6.093631 6.953550 4.180958 11.328237 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893469 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523558 1.504088 2.481461 17 C 7.208037 4.788171 4.820239 3.915466 4.674645 18 C 6.664428 4.388015 4.275551 3.671816 4.348051 19 C 10.364871 8.981368 8.941575 8.924031 9.262661 20 C 7.375873 5.370806 5.290337 4.935093 5.478705 21 C 8.362427 6.411656 6.534242 6.147626 6.770246 22 C 9.241407 7.494026 7.602545 7.346148 7.885108 23 C 9.245763 7.690053 7.640435 7.546368 7.933457 24 C 8.361191 6.846828 6.609648 6.600963 6.870127 25 C 7.385048 5.646687 5.353208 5.238650 5.560262 26 C 3.315806 2.517401 1.524938 2.537701 2.999466 27 C 3.722374 3.583840 2.533580 3.623594 3.667088 28 C 4.395234 4.725832 3.809248 4.771639 4.660697 29 C 4.718092 5.085875 4.353233 5.125937 5.099414 30 C 4.397964 4.398236 3.851348 4.424173 4.640332 31 C 3.703090 3.113824 2.564707 3.126883 3.618823 32 H 3.129604 4.454670 5.221576 6.626673 7.632715 33 H 1.081136 2.864008 3.581327 4.878678 5.915737 34 H 4.348766 2.649795 1.923949 2.490864 3.089808 35 H 4.926146 2.741779 2.169481 1.093748 2.155305 36 H 8.127559 5.746462 5.879523 4.951718 5.673796 37 H 8.603084 6.560145 6.823085 6.313131 7.049173 38 H 10.077523 8.354316 8.563902 8.277695 8.864934 39 H 8.611933 7.306367 6.952735 7.077464 7.211543 40 H 6.837058 5.160036 4.636979 4.613529 4.786578 41 H 3.993248 3.821020 2.723372 3.863665 3.820095 42 H 5.551344 6.133884 5.437069 6.177025 6.063776 43 H 5.053274 5.079348 4.700523 5.098657 5.352890 44 H 2.733063 1.091520 2.188688 2.822060 4.231917 45 H 3.303837 1.091504 2.178040 2.727098 4.173354 46 H 6.063211 4.221516 2.782767 2.168563 1.092273 47 H 6.849313 4.714168 3.515363 2.173011 1.093181 48 H 5.880303 4.242538 2.829616 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701276 0.000000 20 C 3.596986 2.536021 1.469671 4.231722 0.000000 21 C 4.723020 3.030349 2.503244 3.718616 1.402686 22 C 5.979345 4.407669 3.774770 2.452765 2.424660 23 C 6.328226 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943475 3.764159 2.453808 2.424596 25 C 4.160216 3.763010 2.486338 3.720303 1.402033 26 C 3.865426 6.248508 5.761992 10.309399 6.772738 27 C 4.874935 7.242068 6.561822 10.547122 7.381997 28 C 6.129810 8.534524 7.914647 11.883454 8.762108 29 C 6.579097 8.991438 8.559315 12.931490 9.557758 30 C 5.873343 8.218706 7.969335 12.748246 9.103309 31 C 4.531325 6.856547 6.616181 11.505553 7.773929 32 H 6.741472 7.896089 7.011009 8.851185 7.099600 33 H 5.736688 7.635832 7.223039 11.285565 8.081093 34 H 2.449661 4.201272 3.186522 7.115457 3.795532 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607065 2.939321 37 H 4.829297 2.743828 2.729640 4.584181 2.162435 38 H 6.867826 5.072265 4.649486 2.673232 3.408406 39 H 6.186190 5.882594 4.633900 2.675541 3.408173 40 H 3.780180 4.032259 2.685526 4.595046 2.151185 41 H 4.892385 7.140802 6.284265 9.784111 6.917900 42 H 7.643607 10.058280 9.635939 13.949761 10.628322 43 H 6.517758 8.777412 8.669671 13.640843 9.878352 44 H 3.392243 5.150885 5.019922 9.901039 6.141743 45 H 2.548458 3.918931 3.537071 8.146982 4.487903 46 H 2.767501 4.802519 4.192119 8.574513 5.087111 47 H 2.691467 4.483721 4.393810 9.427049 5.577737 48 H 3.436176 5.707925 5.404756 10.243017 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043719 9.087555 9.047084 7.940007 6.727517 27 C 8.712140 9.622827 9.383106 8.163028 7.075897 28 C 10.095517 11.006735 10.743114 9.501274 8.438012 29 C 10.854722 11.865658 11.728578 10.541329 9.396706 30 C 10.334787 11.445404 11.470926 10.378083 9.144942 31 C 8.979936 10.114061 10.200405 9.159595 7.895201 32 H 7.863235 8.312543 8.054167 7.301147 6.793875 33 H 9.097776 10.059895 10.117580 9.212769 8.157672 34 H 5.122223 6.015249 5.862931 4.746658 3.557339 35 H 6.804016 8.074535 8.405272 7.547487 6.171948 36 H 2.933093 4.252956 5.274951 5.285583 4.288870 37 H 1.085241 2.133555 3.390275 3.873607 3.402787 38 H 2.148054 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265552 9.061616 8.690716 7.419083 6.433235 42 H 11.932215 12.932244 12.766461 11.558683 10.435736 43 H 11.063344 12.226191 12.334887 11.287938 10.022126 44 H 7.104895 8.264778 8.581053 7.804178 6.566992 45 H 5.426122 6.531027 6.836362 6.118703 4.925862 46 H 6.444850 7.430744 7.308449 6.149012 4.919339 47 H 6.777250 7.931300 8.083837 7.115961 5.805065 48 H 7.833632 8.935935 8.936105 7.821993 6.540054 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657085 6.495052 7.264921 7.268807 33 H 3.144008 3.636079 4.050618 4.069375 3.624417 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054947 4.101711 36 H 7.302302 8.318025 9.605191 10.031164 9.213567 37 H 8.343070 9.152509 10.522654 11.167949 10.523638 38 H 10.065098 10.645763 12.031832 12.861310 12.395004 39 H 8.165896 8.204657 9.489161 10.621800 10.600096 40 H 5.909491 6.141814 7.481241 8.488883 8.328968 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042820 45 H 3.462138 4.492180 5.717541 6.138476 5.431928 46 H 3.323533 3.655211 4.737293 5.442469 5.225148 47 H 4.009436 4.729170 5.642462 5.963498 5.409580 48 H 2.667163 3.192813 3.930584 4.238962 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517476 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436906 4.969702 4.928094 0.000000 35 H 2.830111 7.123371 4.804318 3.491885 0.000000 36 H 7.853693 8.695345 8.562193 5.242907 5.204745 37 H 9.145772 8.313456 9.276234 5.649016 6.816189 38 H 11.047796 9.062111 10.901295 7.037889 8.943667 39 H 9.458355 7.363724 9.485227 5.033762 8.086508 40 H 7.138388 6.441047 7.567673 2.774509 5.629792 41 H 3.369232 5.303936 4.179183 3.168277 4.521699 42 H 3.390745 8.052888 4.836598 6.932971 6.062348 43 H 2.135914 8.060535 4.146376 6.558652 4.573264 44 H 2.800118 5.152983 2.699871 3.637908 2.572082 45 H 4.103606 4.586089 3.797626 2.551773 3.016619 46 H 4.248955 7.402224 6.237033 2.666749 3.062500 47 H 4.430938 8.585877 6.843251 3.901285 2.516595 48 H 3.068138 7.892710 5.739323 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315601 0.000000 38 H 4.714751 2.458862 0.000000 39 H 6.299496 4.958349 4.303132 0.000000 40 H 4.759572 4.299010 4.958041 2.474658 0.000000 41 H 8.217821 8.816821 10.106192 7.359042 5.454703 42 H 11.094024 12.251195 13.933163 11.597932 9.507683 43 H 9.722768 11.168819 13.144489 11.562327 9.247879 44 H 6.042567 7.113342 9.072064 8.320311 6.123856 45 H 4.824893 5.522074 7.348606 6.693111 4.614388 46 H 5.813775 6.882163 8.457147 6.374358 4.037601 47 H 5.374009 6.966391 8.862352 7.533001 5.145510 48 H 6.704008 8.113991 9.926098 8.087146 5.701067 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974716 4.522593 0.000000 45 H 4.568104 7.197552 6.081196 1.773212 0.000000 46 H 3.496109 6.397851 6.060038 4.768068 4.402616 47 H 4.898593 6.877922 5.989141 4.920125 4.819581 48 H 3.556894 5.136204 4.548398 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715162509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000020 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000042 -0.000000827 -0.000000596 2 9 -0.000000039 0.000000026 -0.000000070 3 9 0.000000733 0.000001236 0.000000514 4 8 0.000000086 0.000000373 0.000000107 5 7 -0.000000575 0.000000664 0.000001323 6 7 -0.000000402 -0.000000369 0.000000070 7 7 -0.000000714 0.000001094 0.000001416 8 7 0.000000013 -0.000000336 -0.000000443 9 7 -0.000000404 -0.000000390 -0.000000136 10 6 -0.000000893 0.000000512 0.000000977 11 6 -0.000000029 -0.000000378 0.000000062 12 6 -0.000000321 0.000000299 0.000000482 13 6 0.000000230 0.000000006 0.000000003 14 6 0.000000227 -0.000000166 -0.000000267 15 6 0.000000603 0.000000063 -0.000000508 16 6 0.000000116 -0.000000359 -0.000000301 17 6 -0.000000323 -0.000000889 -0.000000543 18 6 -0.000000173 -0.000000420 -0.000000571 19 6 -0.000000394 -0.000000301 -0.000000268 20 6 -0.000000198 -0.000000551 -0.000000334 21 6 -0.000000330 -0.000000857 -0.000000203 22 6 -0.000000347 -0.000000834 -0.000000418 23 6 -0.000000240 -0.000000506 -0.000000178 24 6 0.000000028 -0.000000247 0.000000105 25 6 0.000000058 -0.000000244 -0.000000305 26 6 0.000000302 0.000000390 0.000000160 27 6 0.000000462 0.000000679 0.000000253 28 6 0.000000652 0.000000915 0.000000249 29 6 0.000000544 0.000000830 0.000000356 30 6 0.000000375 0.000000523 0.000000182 31 6 0.000000301 0.000000324 -0.000000020 32 1 -0.000000727 0.000000557 0.000001141 33 1 -0.000000411 0.000000404 0.000000658 34 1 0.000000114 0.000000107 -0.000000025 35 1 0.000000167 -0.000000249 -0.000000358 36 1 -0.000000371 -0.000001084 -0.000000751 37 1 -0.000000567 -0.000001046 -0.000000513 38 1 -0.000000627 -0.000000969 -0.000000450 39 1 0.000000080 0.000000063 -0.000000088 40 1 0.000000195 -0.000000015 -0.000000232 41 1 0.000000487 0.000000748 0.000000317 42 1 0.000000681 0.000001019 0.000000380 43 1 0.000000353 0.000000444 0.000000120 44 1 -0.000000358 -0.000000152 0.000000236 45 1 -0.000000386 -0.000000210 0.000000138 46 1 0.000000677 0.000000140 -0.000000441 47 1 0.000000678 -0.000000178 -0.000000752 48 1 0.000000710 0.000000164 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000092 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.05D-11 DEPred=-2.97D-11 R= 6.89D-01 Trust test= 6.89D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.94772316D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332940D-03 Quartic linear search produced a step of -0.29278. Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 0.00000 2.93740 R19 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 0.00000 2.84231 R25 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 0.00000 -0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 -0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 -0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 -0.00000 0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 0.00000 1.90183 A17 1.85508 0.00000 -0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 -0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A27 1.94561 -0.00000 -0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 0.00000 -0.00000 0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 0.00000 1.89473 A38 1.88997 -0.00000 -0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 -0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 -0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 -0.00000 0.00000 0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 0.00000 2.24743 A45 1.98958 0.00000 -0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 -0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 -0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 0.00000 2.09137 A55 2.10061 -0.00000 -0.00000 0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 -0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 -0.00000 0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 0.00000 0.00000 -0.00000 0.00000 2.08165 A65 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 -0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 -0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A74 2.13579 -0.00000 -0.00000 0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 -0.00000 0.00000 2.06315 A76 2.09912 -0.00000 -0.00000 0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 -0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 -0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D2 3.11719 -0.00000 -0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 -0.00000 0.00000 0.00000 -3.11014 D5 1.24155 0.00000 -0.00000 0.00000 0.00000 1.24155 D6 -0.86515 -0.00000 -0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 0.00000 -0.00000 0.00000 0.00000 -2.96211 D8 0.00268 0.00000 0.00000 0.00000 0.00001 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00409 -0.00000 -0.00000 -0.00001 -0.00001 -0.00410 D11 -3.13705 -0.00000 -0.00000 -0.00000 -0.00000 -3.13705 D12 -3.10995 -0.00000 -0.00000 -0.00000 -0.00001 -3.10996 D13 0.04027 0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57991 0.00000 -0.00000 0.00000 0.00000 -1.57991 D15 2.55659 0.00000 -0.00000 0.00000 0.00000 2.55660 D16 0.51625 0.00000 -0.00000 0.00000 0.00000 0.51626 D17 1.52253 -0.00000 -0.00000 -0.00000 -0.00000 1.52253 D18 -0.62415 -0.00000 -0.00000 0.00000 -0.00000 -0.62415 D19 -2.66449 -0.00000 -0.00000 -0.00000 -0.00000 -2.66449 D20 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 -0.00000 -0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D24 0.00347 0.00000 0.00000 0.00000 0.00001 0.00348 D25 3.13605 -0.00000 -0.00000 0.00000 -0.00000 3.13605 D26 -0.00753 0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00438 D101 -3.12682 -0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 -0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 -0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 -0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 -0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 -0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 -0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D116 3.14109 0.00000 -0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.269328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976568 6.690076 2 9 0 -2.017283 10.804794 2.789883 3 9 0 2.371025 9.380292 -0.060153 4 8 0 1.086117 8.435280 4.457245 5 7 0 1.114025 11.201021 5.099616 6 7 0 2.097935 10.929555 5.983442 7 7 0 2.721408 12.601924 4.591119 8 7 0 -0.484284 7.381151 6.490646 9 7 0 3.759682 4.203429 11.983762 10 6 0 3.035303 11.794293 5.636925 11 6 0 1.504530 12.195404 4.278953 12 6 0 -0.112855 10.439034 5.104449 13 6 0 -0.055270 9.197292 4.171209 14 6 0 -1.348767 8.336824 4.372329 15 6 0 -1.355667 7.109362 3.451677 16 6 0 -1.468503 7.891447 5.803965 17 6 0 -2.181124 7.280781 8.049669 18 6 0 -0.860602 7.035204 7.770815 19 6 0 2.978825 4.687694 11.271178 20 6 0 0.126613 6.441835 8.683641 21 6 0 -0.106600 6.377097 10.065288 22 6 0 0.822444 5.801290 10.916241 23 6 0 2.016668 5.281560 10.396188 24 6 0 2.265136 5.349523 9.018668 25 6 0 1.326776 5.924700 8.175826 26 6 0 0.059178 9.650891 2.719801 27 6 0 1.176793 9.302230 1.959867 28 6 0 1.284518 9.731910 0.645657 29 6 0 0.311475 10.509844 0.036799 30 6 0 -0.808049 10.865454 0.782486 31 6 0 -0.913195 10.435048 2.095239 32 1 0 3.978279 11.847490 6.164143 33 1 0 0.877801 12.587141 3.489897 34 1 0 0.930485 8.013154 5.323460 35 1 0 -2.212015 8.965292 4.135441 36 1 0 -2.731213 7.072877 8.956082 37 1 0 -1.014741 6.796986 10.485669 38 1 0 0.635330 5.758356 11.983838 39 1 0 3.189791 4.949146 8.616813 40 1 0 1.514890 5.971614 7.109101 41 1 0 1.957090 8.698107 2.405431 42 1 0 0.430833 10.827311 -0.992943 43 1 0 -1.601446 11.471642 0.359176 44 1 0 -0.937914 11.093212 4.816797 45 1 0 -0.267795 10.114799 6.135102 46 1 0 -0.468115 6.498715 3.631737 47 1 0 -2.243959 6.499154 3.635052 48 1 0 -1.360412 7.415285 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790711 0.000000 5 N 5.435503 3.911132 5.614117 2.839498 0.000000 6 N 5.901478 5.210509 6.244985 3.094263 1.350156 7 N 7.622750 5.378598 5.668863 4.478060 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368177 9 N 9.351330 12.707429 13.182722 9.039080 10.166478 10 C 7.187334 5.883314 6.222970 4.058811 2.081342 11 C 6.600487 4.068696 5.244379 3.787531 1.347137 12 C 4.086369 3.019577 5.827838 2.423105 1.444258 13 C 4.035694 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006980 5.879844 2.438352 3.846806 15 C 3.717685 3.812076 5.601634 2.954916 5.055369 16 C 1.739097 4.227699 7.165648 2.938621 4.256623 17 C 1.715563 6.333314 9.534108 4.991317 5.910085 18 C 2.544037 6.352748 8.790160 4.090193 5.328085 19 C 8.191611 11.589321 12.279615 8.003526 9.164556 20 C 3.984007 7.639902 9.493464 4.770419 6.039046 21 C 4.701756 8.728502 10.848150 6.091703 7.029799 22 C 6.076025 9.956747 11.648544 6.980405 7.941993 23 C 6.766861 10.229113 11.236558 6.788440 7.994276 24 C 6.296971 9.321848 9.933947 5.631923 7.136109 25 C 4.981514 8.000402 8.992381 4.493192 6.111292 26 C 5.262791 2.376571 3.625742 2.356062 3.029707 27 C 6.423861 3.626120 2.347927 2.645131 3.669792 28 C 7.592982 4.080524 1.342497 4.030982 4.693091 29 C 7.835973 3.617952 2.350964 4.944110 5.172419 30 C 6.920039 2.344263 3.608636 4.795567 4.737571 31 C 5.599669 1.355821 4.067471 3.684480 3.704405 32 H 7.964610 6.958420 6.885651 4.787618 3.123314 33 H 6.800472 3.471065 5.011631 4.268150 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200983 35 H 2.840240 2.287403 6.227317 3.355912 4.121972 36 H 2.450496 7.242852 10.613646 6.055385 6.833722 37 H 4.426250 8.734571 11.373268 6.590865 7.275763 38 H 6.774123 10.818119 12.696014 8.001171 8.788872 39 H 7.122376 9.765006 9.777278 5.820703 7.467625 40 H 4.923659 7.381837 7.984375 3.644974 5.616531 41 H 6.563623 4.514596 2.591490 2.244462 3.772794 42 H 8.869623 4.505945 2.593898 5.987967 6.142124 43 H 7.358553 2.554592 4.508891 5.765124 5.469806 44 H 4.161921 2.314434 6.137410 3.360147 2.074141 45 H 3.484459 3.837615 6.773776 2.732960 2.039984 46 H 4.214195 4.653059 5.476700 2.616750 5.173927 47 H 3.468750 4.393658 6.576745 3.938781 5.960584 48 H 4.611255 3.474218 4.883678 3.353687 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417724 6.414136 0.000000 9 N 9.165480 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708955 9.921103 0.000000 11 C 2.204493 1.320416 5.658976 11.327907 2.085245 12 C 2.429163 3.602034 3.377891 10.060033 3.468596 13 C 3.304726 4.413364 2.976946 10.026391 4.294692 14 C 4.604096 5.899599 2.479497 10.055601 5.724803 15 C 5.738560 6.934630 3.173091 10.363769 6.782662 16 C 4.688474 6.419886 1.304078 8.895240 5.961911 17 C 5.991093 8.019411 2.306490 7.761467 7.307821 18 C 5.207073 7.343680 1.378451 6.864029 6.510030 19 C 8.227815 10.359753 6.488553 1.162767 9.069275 20 C 5.596143 7.837627 2.462669 5.394483 6.811151 21 C 6.499717 8.758575 3.732136 4.832547 7.669940 22 C 7.229003 9.479549 4.877437 3.510004 8.287582 23 C 7.167899 9.369269 5.090806 2.592462 8.130430 24 C 6.354314 8.509329 4.251790 3.512689 7.318771 25 C 5.518134 7.705870 2.870718 4.835513 6.619456 26 C 4.054981 4.392937 4.434675 11.366158 4.686268 27 C 4.436874 4.494141 5.194004 11.538959 4.815101 28 C 5.530637 5.086088 6.543594 12.854694 5.677273 29 C 6.223356 5.561151 7.216237 13.942414 6.358495 30 C 5.958087 5.475224 6.695392 13.809972 6.260964 31 C 4.942628 4.912749 5.369343 12.587761 5.475557 32 H 2.100226 2.150186 6.322125 9.609757 1.081661 33 H 3.233278 2.147509 6.161339 12.277524 3.145338 34 H 3.209971 4.980014 1.939928 8.177896 4.338840 35 H 5.084201 6.145843 3.322882 10.951377 6.147524 36 H 6.857931 8.908105 3.349940 7.715718 8.158510 37 H 6.858347 9.077545 4.072204 5.636128 8.055200 38 H 8.055139 10.287781 5.836280 3.489896 9.081614 39 H 6.625110 8.659712 4.892245 3.495313 7.467238 40 H 5.117444 7.194229 2.523089 5.650477 6.195366 41 H 4.219167 4.538855 4.937982 10.732935 4.603419 42 H 7.173537 6.291083 8.289605 14.944963 7.188426 43 H 6.753639 6.154180 7.454870 14.720720 7.032651 44 H 3.256412 3.964565 4.097188 10.995541 4.117108 45 H 2.506692 4.183898 2.765161 9.239681 3.738895 46 H 5.634490 6.952886 2.992042 9.638409 6.658668 47 H 6.632906 7.925449 3.468255 10.536367 7.740582 48 H 6.093626 6.953548 4.180958 11.328236 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448727 2.969394 2.523559 1.504088 2.481461 17 C 7.208042 4.788175 4.820241 3.915466 4.674643 18 C 6.664429 4.388017 4.275552 3.671815 4.348050 19 C 10.364867 8.981366 8.941575 8.924030 9.262661 20 C 7.375873 5.370807 5.290337 4.935093 5.478704 21 C 8.362423 6.411654 6.534241 6.147625 6.770246 22 C 9.241403 7.494023 7.602543 7.346147 7.885108 23 C 9.245760 7.690052 7.640434 7.546368 7.933456 24 C 8.361191 6.846829 6.609649 6.600964 6.870126 25 C 7.385049 5.646689 5.353211 5.238651 5.560261 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718088 5.085876 4.353233 5.125937 5.099414 30 C 4.397962 4.398237 3.851348 4.424174 4.640333 31 C 3.703087 3.113824 2.564708 3.126884 3.618824 32 H 3.129604 4.454669 5.221576 6.626673 7.632713 33 H 1.081136 2.864008 3.581324 4.878676 5.915733 34 H 4.348763 2.649795 1.923949 2.490863 3.089806 35 H 4.926147 2.741781 2.169481 1.093748 2.155305 36 H 8.127567 5.746467 5.879525 4.951718 5.673793 37 H 8.603079 6.560140 6.823082 6.313129 7.049173 38 H 10.077517 8.354312 8.563900 8.277694 8.864934 39 H 8.611933 7.306370 6.952738 7.077465 7.211543 40 H 6.837062 5.160041 4.636983 4.613531 4.786576 41 H 3.993243 3.821020 2.723372 3.863664 3.820092 42 H 5.551341 6.133884 5.437070 6.177025 6.063775 43 H 5.053272 5.079350 4.700523 5.098659 5.352892 44 H 2.733063 1.091520 2.188688 2.822061 4.231918 45 H 3.303837 1.091504 2.178040 2.727099 4.173354 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880298 4.242538 2.829614 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723020 3.030349 2.503244 3.718615 1.402686 22 C 5.979345 4.407670 3.774770 2.452764 2.424660 23 C 6.328225 5.208118 4.271596 1.429696 2.802028 24 C 5.543983 4.943475 3.764159 2.453807 2.424596 25 C 4.160217 3.763009 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761993 10.309399 6.772738 27 C 4.874935 7.242068 6.561822 10.547122 7.381997 28 C 6.129810 8.534524 7.914647 11.883454 8.762108 29 C 6.579097 8.991439 8.559315 12.931490 9.557758 30 C 5.873344 8.218708 7.969336 12.748246 9.103310 31 C 4.531326 6.856550 6.616182 11.505553 7.773930 32 H 6.741471 7.896093 7.011010 8.851180 7.099599 33 H 5.736688 7.635837 7.223040 11.285561 8.081092 34 H 2.449661 4.201273 3.186522 7.115457 3.795533 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829295 2.743830 2.729640 4.584180 2.162435 38 H 6.867825 5.072266 4.649486 2.673232 3.408406 39 H 6.186191 5.882593 4.633900 2.675540 3.408173 40 H 3.780182 4.032258 2.685526 4.595045 2.151185 41 H 4.892384 7.140802 6.284265 9.784110 6.917900 42 H 7.643607 10.058281 9.635940 13.949760 10.628322 43 H 6.517760 8.777415 8.669672 13.640843 9.878353 44 H 3.392245 5.150890 5.019923 9.901037 6.141744 45 H 2.548460 3.918936 3.537073 8.146980 4.487904 46 H 2.767500 4.802515 4.192116 8.574511 5.087109 47 H 2.691468 4.483719 4.393810 9.427051 5.577738 48 H 3.436176 5.707923 5.404755 10.243016 6.527603 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043718 9.087554 9.047084 7.940009 6.727519 27 C 8.712139 9.622826 9.383106 8.163030 7.075899 28 C 10.095516 11.006733 10.743114 9.501276 8.438014 29 C 10.854721 11.865657 11.728578 10.541331 9.396708 30 C 10.334786 11.445403 11.470926 10.378085 9.144944 31 C 8.979936 10.114061 10.200406 9.159597 7.895204 32 H 7.863229 8.312536 8.054164 7.301147 6.793877 33 H 9.097773 10.059892 10.117577 9.212769 8.157672 34 H 5.122223 6.015248 5.862931 4.746660 3.557341 35 H 6.804015 8.074534 8.405272 7.547488 6.171949 36 H 2.933095 4.252957 5.274950 5.285581 4.288868 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265550 9.061614 8.690715 7.419084 6.433237 42 H 11.932214 12.932243 12.766461 11.558684 10.435738 43 H 11.063343 12.226191 12.334888 11.287940 10.022128 44 H 7.104892 8.264776 8.581052 7.804179 6.566994 45 H 5.426120 6.531024 6.836360 6.118705 4.925865 46 H 6.444848 7.430743 7.308448 6.149010 4.919336 47 H 6.777252 7.931302 8.083838 7.115962 5.805065 48 H 7.833631 8.935935 8.936105 7.821992 6.540053 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495053 7.264922 7.268807 33 H 3.144003 3.636073 4.050612 4.069370 3.624413 34 H 3.196936 3.610560 4.996129 5.879236 5.637248 35 H 2.762679 4.041121 4.999203 5.054948 4.101712 36 H 7.302303 8.318025 9.605192 10.031166 9.213570 37 H 8.343068 9.152506 10.522652 11.167946 10.523635 38 H 10.065096 10.645761 12.031830 12.861308 12.395002 39 H 8.165899 8.204659 9.489164 10.621803 10.600099 40 H 5.909495 6.141818 7.481243 8.488886 8.328972 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717542 6.138477 5.431929 46 H 3.323534 3.655210 4.737293 5.442470 5.225150 47 H 4.009435 4.729167 5.642460 5.963497 5.409579 48 H 2.667161 3.192809 3.930580 4.238960 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517476 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436906 4.969701 4.928091 0.000000 35 H 2.830112 7.123372 4.804318 3.491885 0.000000 36 H 7.853696 8.695351 8.562200 5.242909 5.204746 37 H 9.145770 8.313448 9.276229 5.649014 6.816187 38 H 11.047795 9.062103 10.901290 7.037888 8.943666 39 H 9.458358 7.363726 9.485227 5.033764 8.086509 40 H 7.138392 6.441052 7.567676 2.774514 5.629794 41 H 3.369232 5.303936 4.179177 3.168276 4.521698 42 H 3.390745 8.052889 4.836593 6.932970 6.062349 43 H 2.135914 8.060535 4.146374 6.558653 4.573265 44 H 2.800119 5.152982 2.699871 3.637909 2.572085 45 H 4.103607 4.586087 3.797627 2.551774 3.016621 46 H 4.248957 7.402222 6.237029 2.666746 3.062500 47 H 4.430939 8.585875 6.843248 3.901284 2.516595 48 H 3.068138 7.892707 5.739318 3.759886 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315605 0.000000 38 H 4.714752 2.458862 0.000000 39 H 6.299494 4.958349 4.303132 0.000000 40 H 4.759570 4.299010 4.958041 2.474658 0.000000 41 H 8.217821 8.816818 10.106189 7.359044 5.454706 42 H 11.094025 12.251193 13.933161 11.597934 9.507686 43 H 9.722772 11.168817 13.144488 11.562329 9.247883 44 H 6.042574 7.113337 9.072060 8.320314 6.123861 45 H 4.824899 5.522069 7.348602 6.693113 4.614393 46 H 5.813770 6.882162 8.457146 6.374357 4.037598 47 H 5.374006 6.966393 8.862354 7.533001 5.145509 48 H 6.704006 8.113990 9.926097 8.087145 5.701066 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496107 6.397852 6.060040 4.768069 4.402616 47 H 4.898589 6.877920 5.989142 4.920127 4.819582 48 H 3.556889 5.136203 4.548400 4.419697 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715768174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000004 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000000808 -0.000000630 2 9 -0.000000029 0.000000025 0.000000011 3 9 0.000000752 0.000001232 0.000000510 4 8 0.000000138 0.000000282 0.000000191 5 7 -0.000000136 -0.000000157 0.000000745 6 7 -0.000000811 0.000000578 0.000000480 7 7 -0.000000179 0.000000522 0.000000863 8 7 -0.000000124 -0.000000294 -0.000000446 9 7 -0.000000478 -0.000000324 -0.000000215 10 6 -0.000000659 0.000000338 0.000001129 11 6 -0.000000852 0.000000494 0.000000969 12 6 -0.000000149 0.000000103 0.000000168 13 6 0.000000068 -0.000000023 0.000000064 14 6 0.000000210 -0.000000162 -0.000000348 15 6 0.000000560 -0.000000002 -0.000000494 16 6 0.000000332 -0.000000499 -0.000000232 17 6 -0.000000258 -0.000000769 -0.000000497 18 6 -0.000000132 -0.000000486 -0.000000777 19 6 -0.000000135 -0.000000518 -0.000000023 20 6 -0.000000254 -0.000000506 -0.000000264 21 6 -0.000000389 -0.000000941 -0.000000176 22 6 -0.000000391 -0.000000768 -0.000000414 23 6 -0.000000368 -0.000000418 -0.000000206 24 6 0.000000024 -0.000000259 -0.000000010 25 6 0.000000165 -0.000000173 -0.000000377 26 6 0.000000229 0.000000395 0.000000182 27 6 0.000000480 0.000000691 0.000000245 28 6 0.000000626 0.000000933 0.000000262 29 6 0.000000538 0.000000838 0.000000358 30 6 0.000000395 0.000000510 0.000000174 31 6 0.000000322 0.000000256 -0.000000055 32 1 -0.000000670 0.000000564 0.000001119 33 1 -0.000000424 0.000000463 0.000000658 34 1 0.000000124 0.000000171 -0.000000048 35 1 0.000000153 -0.000000199 -0.000000358 36 1 -0.000000354 -0.000001066 -0.000000717 37 1 -0.000000573 -0.000001036 -0.000000529 38 1 -0.000000625 -0.000000969 -0.000000423 39 1 0.000000113 0.000000033 -0.000000106 40 1 0.000000171 -0.000000034 -0.000000220 41 1 0.000000494 0.000000756 0.000000319 42 1 0.000000684 0.000001018 0.000000384 43 1 0.000000345 0.000000440 0.000000135 44 1 -0.000000392 -0.000000147 0.000000214 45 1 -0.000000373 -0.000000223 0.000000077 46 1 0.000000656 0.000000154 -0.000000464 47 1 0.000000674 -0.000000186 -0.000000750 48 1 0.000000704 0.000000169 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000494 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 0.000000058 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= 2.73D-11 DEPred=-1.27D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.84141541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 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-3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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=-2.564155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976572 6.690082 2 9 0 -2.017281 10.804799 2.789881 3 9 0 2.371019 9.380274 -0.060155 4 8 0 1.086111 8.435276 4.457244 5 7 0 1.114036 11.201018 5.099611 6 7 0 2.097941 10.929552 5.983443 7 7 0 2.721431 12.601903 4.591107 8 7 0 -0.484288 7.381159 6.490651 9 7 0 3.759690 4.203437 11.983759 10 6 0 3.035317 11.794279 5.636921 11 6 0 1.504549 12.195393 4.278943 12 6 0 -0.112849 10.439038 5.104446 13 6 0 -0.055273 9.197293 4.171210 14 6 0 -1.348773 8.336832 4.372334 15 6 0 -1.355686 7.109371 3.451683 16 6 0 -1.468507 7.891456 5.803971 17 6 0 -2.181128 7.280783 8.049673 18 6 0 -0.860605 7.035209 7.770820 19 6 0 2.978831 4.687702 11.271176 20 6 0 0.126612 6.441839 8.683644 21 6 0 -0.106629 6.377037 10.065284 22 6 0 0.822418 5.801231 10.916234 23 6 0 2.016672 5.281567 10.396187 24 6 0 2.265167 5.349592 9.018676 25 6 0 1.326805 5.924767 8.175835 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176788 9.302220 1.959865 28 6 0 1.284515 9.731898 0.645655 29 6 0 0.311473 10.509833 0.036796 30 6 0 -0.808048 10.865449 0.782483 31 6 0 -0.913196 10.435046 2.095237 32 1 0 3.978292 11.847472 6.164140 33 1 0 0.877825 12.587129 3.489883 34 1 0 0.930478 8.013154 5.323462 35 1 0 -2.212018 8.965307 4.135451 36 1 0 -2.731218 7.072882 8.956086 37 1 0 -1.014796 6.796873 10.485662 38 1 0 0.635281 5.758248 11.983825 39 1 0 3.189845 4.949264 8.616825 40 1 0 1.514940 5.971727 7.109116 41 1 0 1.957084 8.698095 2.405431 42 1 0 0.430832 10.827298 -0.992947 43 1 0 -1.601443 11.471639 0.359172 44 1 0 -0.937904 11.093221 4.816793 45 1 0 -0.267790 10.114807 6.135099 46 1 0 -0.468136 6.498720 3.631736 47 1 0 -2.243980 6.499167 3.635063 48 1 0 -1.360438 7.415294 2.402664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909570 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435513 3.911136 5.614116 2.839497 0.000000 6 N 5.901483 5.210513 6.244991 3.094268 1.350156 7 N 7.622760 5.378605 5.668855 4.478055 2.191980 8 N 2.556527 5.269447 7.420397 2.777059 4.368174 9 N 9.351332 12.707430 13.182713 9.039076 10.166470 10 C 7.187341 5.883320 6.222972 4.058811 2.081342 11 C 6.600499 4.068703 5.244372 3.787528 1.347138 12 C 4.086380 3.019578 5.827837 2.423105 1.444258 13 C 4.035698 2.888186 4.881068 1.401871 2.498825 14 C 2.847080 3.006979 5.879846 2.438352 3.846806 15 C 3.717678 3.812070 5.601637 2.954920 5.055370 16 C 1.739097 4.227702 7.165648 2.938620 4.256624 17 C 1.715562 6.333321 9.534108 4.991317 5.910094 18 C 2.544037 6.352752 8.790159 4.090192 5.328088 19 C 8.191613 11.589322 12.279606 8.003522 9.164549 20 C 3.984008 7.639905 9.493461 4.770418 6.039047 21 C 4.701755 8.728526 10.848165 6.091723 7.029845 22 C 6.076025 9.956766 11.648555 6.980420 7.942030 23 C 6.766863 10.229114 11.236550 6.788436 7.994271 24 C 6.296975 9.321831 9.933921 5.631898 7.136060 25 C 4.981518 8.000383 8.992355 4.493162 6.111239 26 C 5.262794 2.376571 3.625742 2.356061 3.029709 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592985 4.080524 1.342497 4.030981 4.693091 29 C 7.835977 3.617952 2.350964 4.944109 5.172421 30 C 6.920044 2.344263 3.608636 4.795566 4.737574 31 C 5.599675 1.355821 4.067471 3.684479 3.704409 32 H 7.964615 6.958426 6.885655 4.787619 3.123314 33 H 6.800487 3.471072 5.011618 4.268144 2.137364 34 H 4.126049 4.785561 5.738249 0.976084 3.200980 35 H 2.840240 2.287403 6.227322 3.355911 4.121971 36 H 2.450494 7.242859 10.613646 6.055385 6.833731 37 H 4.426248 8.734615 11.373300 6.590902 7.275847 38 H 6.774121 10.818150 12.696036 8.001196 8.788934 39 H 7.122380 9.764975 9.777234 5.820660 7.467543 40 H 4.923665 7.381799 7.984329 3.644913 5.616432 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869627 4.505945 2.593898 5.987967 6.142125 43 H 7.358559 2.554592 4.508891 5.765123 5.469810 44 H 4.161935 2.314436 6.137408 3.360147 2.074142 45 H 3.484469 3.837616 6.773775 2.732960 2.039983 46 H 4.214190 4.653052 5.476697 2.616753 5.173928 47 H 3.468738 4.393654 6.576750 3.938783 5.960585 48 H 4.611247 3.474208 4.883687 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417720 6.414130 0.000000 9 N 9.165469 11.236704 7.634363 0.000000 10 C 1.321554 1.358127 5.708949 9.921086 0.000000 11 C 2.204493 1.320416 5.658973 11.327895 2.085245 12 C 2.429163 3.602034 3.377892 10.060031 3.468596 13 C 3.304730 4.413363 2.976945 10.026388 4.294694 14 C 4.604096 5.899598 2.479498 10.055602 5.724803 15 C 5.738565 6.934629 3.173095 10.363776 6.782665 16 C 4.688474 6.419886 1.304078 8.895240 5.961910 17 C 5.991098 8.019419 2.306489 7.761469 7.307826 18 C 5.207074 7.343681 1.378451 6.864031 6.510030 19 C 8.227806 10.359738 6.488554 1.162767 9.069260 20 C 5.596141 7.837624 2.462670 5.394484 6.811146 21 C 6.499766 8.758625 3.732143 4.832547 7.669990 22 C 7.229043 9.479590 4.877442 3.510003 8.287623 23 C 7.167891 9.369257 5.090806 2.592462 8.130417 24 C 6.354255 8.509263 4.251785 3.512689 7.318702 25 C 5.518071 7.705804 2.870711 4.835513 6.619386 26 C 4.054987 4.392937 4.434674 11.366155 4.686272 27 C 4.436880 4.494136 5.194003 11.538952 4.815104 28 C 5.530644 5.086084 6.543593 12.854687 5.677276 29 C 6.223362 5.561151 7.216237 13.942408 6.358500 30 C 5.958093 5.475227 6.695393 13.809968 6.260971 31 C 4.942633 4.912754 5.369344 12.587759 5.475563 32 H 2.100226 2.150186 6.322118 9.609736 1.081661 33 H 3.233278 2.147509 6.161337 12.277514 3.145338 34 H 3.209972 4.980007 1.939925 8.177893 4.338838 35 H 5.084199 6.145842 3.322882 10.951376 6.147522 36 H 6.857936 8.908115 3.349940 7.715724 8.158516 37 H 6.858436 9.077640 4.072216 5.636127 8.055295 38 H 8.055206 10.287854 5.836287 3.489895 9.081688 39 H 6.625013 8.659602 4.892237 3.495315 7.467124 40 H 5.117329 7.194110 2.523076 5.650477 6.195241 41 H 4.219172 4.538846 4.937979 10.732927 4.603419 42 H 7.173543 6.291083 8.289605 14.944956 7.188431 43 H 6.753645 6.154186 7.454870 14.720718 7.032658 44 H 3.256411 3.964567 4.097190 10.995540 4.117108 45 H 2.506689 4.183898 2.765161 9.239681 3.738894 46 H 5.634496 6.952883 2.992049 9.638419 6.658671 47 H 6.632909 7.925448 3.468257 10.536372 7.740584 48 H 6.093634 6.953550 4.180962 11.328245 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969397 2.523559 1.504088 2.481461 17 C 7.208052 4.788185 4.820244 3.915466 4.674640 18 C 6.664432 4.388023 4.275554 3.671816 4.348051 19 C 10.364857 8.981365 8.941573 8.924031 9.262667 20 C 7.375872 5.370810 5.290338 4.935094 5.478707 21 C 8.362470 6.411693 6.534263 6.147633 6.770242 22 C 9.241441 7.494055 7.602561 7.346153 7.885106 23 C 9.245753 7.690052 7.640433 7.546369 7.933462 24 C 8.361136 6.846796 6.609627 6.600959 6.870140 25 C 7.384993 5.646652 5.353185 5.238645 5.560276 26 C 3.315802 2.517401 1.524938 2.537702 2.999465 27 C 3.722365 3.583839 2.533580 3.623595 3.667088 28 C 4.395226 4.725832 3.809248 4.771640 4.660697 29 C 4.718088 5.085876 4.353233 5.125938 5.099413 30 C 4.397964 4.398237 3.851349 4.424175 4.640329 31 C 3.703091 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221577 6.626672 7.632716 33 H 1.081136 2.864008 3.581322 4.878676 5.915730 34 H 4.348758 2.649794 1.923948 2.490863 3.089811 35 H 4.926146 2.741778 2.169481 1.093748 2.155305 36 H 8.127577 5.746477 5.879528 4.951717 5.673789 37 H 8.603167 6.560210 6.823123 6.313144 7.049165 38 H 10.077583 8.354361 8.563928 8.277703 8.864928 39 H 8.611842 7.306313 6.952700 7.077456 7.211561 40 H 6.836959 5.159967 4.636932 4.613518 4.786601 41 H 3.993235 3.821019 2.723372 3.863666 3.820096 42 H 5.551340 6.133884 5.437070 6.177026 6.063774 43 H 5.053277 5.079350 4.700524 5.098659 5.352887 44 H 2.733065 1.091520 2.188689 2.822062 4.231918 45 H 3.303837 1.091503 2.178040 2.727097 4.173355 46 H 6.063205 4.221517 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880300 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701277 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160213 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309396 6.772738 27 C 4.874935 7.242069 6.561821 10.547116 7.381995 28 C 6.129811 8.534526 7.914647 11.883447 8.762106 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873346 8.218713 7.969339 12.748243 9.103311 31 C 4.531328 6.856554 6.616185 11.505551 7.773932 32 H 6.741469 7.896096 7.011008 8.851161 7.099593 33 H 5.736691 7.635849 7.223045 11.285553 8.081093 34 H 2.449659 4.201272 3.186521 7.115454 3.795532 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892384 7.140802 6.284263 9.784103 6.917896 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517762 8.777421 8.669675 13.640841 9.878355 44 H 3.392250 5.150903 5.019931 9.901038 6.141749 45 H 2.548462 3.918947 3.537080 8.146981 4.487909 46 H 2.767501 4.802514 4.192120 8.574521 5.087115 47 H 2.691466 4.483710 4.393808 9.427056 5.577738 48 H 3.436176 5.707919 5.404757 10.243024 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047082 7.939987 6.727495 27 C 8.712157 9.622840 9.383101 8.163005 7.075873 28 C 10.095533 11.006747 10.743109 9.501251 8.437989 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334807 11.445420 11.470925 10.378064 9.144922 31 C 8.979958 10.114078 10.200405 9.159577 7.895182 32 H 7.863280 8.312579 8.054148 7.301070 6.793802 33 H 9.097818 10.059929 10.117571 9.212720 8.157622 34 H 5.122241 6.015262 5.862929 4.746637 3.557312 35 H 6.804023 8.074540 8.405272 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265566 9.061626 8.690709 7.419057 6.433209 42 H 11.932232 12.932257 12.766456 11.558661 10.435715 43 H 11.063365 12.226209 12.334887 11.287920 10.022108 44 H 7.104932 8.264809 8.581054 7.804150 6.566962 45 H 5.426163 6.531059 6.836362 6.118673 4.925827 46 H 6.444846 7.430743 7.308457 6.149030 4.919357 47 H 6.777235 7.931290 8.083842 7.115983 5.805088 48 H 7.833630 8.935935 8.936112 7.822005 6.540066 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657090 6.495058 7.264928 7.268814 33 H 3.143999 3.636063 4.050602 4.069363 3.624412 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762681 4.041125 4.999208 5.054952 4.101715 36 H 7.302306 8.318027 9.605193 10.031168 9.213574 37 H 8.343107 9.152541 10.522687 11.167983 10.523675 38 H 10.065124 10.645785 12.031854 12.861334 12.395030 39 H 8.165860 8.204617 9.489121 10.621763 10.600062 40 H 5.909448 6.141768 7.481197 8.488843 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980156 4.918409 4.974903 4.042821 45 H 3.462138 4.492180 5.717541 6.138476 5.431929 46 H 3.323529 3.655207 4.737288 5.442464 5.225142 47 H 4.009436 4.729171 5.642463 5.963499 5.409579 48 H 2.667162 3.192816 3.930586 4.238961 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127979 4.160726 0.000000 34 H 4.436905 4.969699 4.928086 0.000000 35 H 2.830114 7.123370 4.804319 3.491883 0.000000 36 H 7.853700 8.695355 8.562213 5.242908 5.204745 37 H 9.145811 8.313545 9.276314 5.649048 6.816203 38 H 11.047823 9.062180 10.901353 7.037911 8.943675 39 H 9.458322 7.363599 9.485144 5.033727 8.086498 40 H 7.138350 6.440921 7.567582 2.774452 5.629780 41 H 3.369232 5.303938 4.179164 3.168276 4.521701 42 H 3.390745 8.052896 4.836586 6.932970 6.062353 43 H 2.135914 8.060543 4.146376 6.558652 4.573268 44 H 2.800120 5.152982 2.699875 3.637908 2.572083 45 H 4.103607 4.586086 3.797628 2.551773 3.016615 46 H 4.248949 7.402226 6.237023 2.666753 3.062500 47 H 4.430937 8.585877 6.843247 3.901286 2.516596 48 H 3.068133 7.892715 5.739315 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958349 4.303132 0.000000 40 H 4.759590 4.299011 4.958040 2.474656 0.000000 41 H 8.217821 8.816851 10.106212 7.358998 5.454652 42 H 11.094028 12.251229 13.933186 11.597894 9.507644 43 H 9.722777 11.168858 13.144517 11.562294 9.247844 44 H 6.042586 7.113409 9.072111 8.320262 6.123797 45 H 4.824909 5.522146 7.348655 6.693059 4.614319 46 H 5.813769 6.882154 8.457141 6.374383 4.037634 47 H 5.373996 6.966363 8.862332 7.533034 5.145553 48 H 6.704001 8.113986 9.926095 8.087162 5.701086 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464555 5.974716 4.522595 0.000000 45 H 4.568103 7.197552 6.081197 1.773211 0.000000 46 H 3.496107 6.397845 6.060032 4.768069 4.402619 47 H 4.898594 6.877923 5.989140 4.920127 4.819581 48 H 3.556900 5.136204 4.548393 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716254573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000032 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3167 1756. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2814 2694. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000775 -0.000000720 2 9 0.000000158 -0.000000070 -0.000000106 3 9 0.000000855 0.000001196 0.000000414 4 8 0.000000251 0.000000256 0.000000085 5 7 -0.000000710 0.000000695 0.000000407 6 7 -0.000000255 -0.000000063 0.000000838 7 7 -0.000000994 0.000000710 0.000001266 8 7 0.000000070 -0.000000369 -0.000000115 9 7 -0.000000129 -0.000000510 0.000000082 10 6 -0.000000478 0.000000472 0.000000821 11 6 -0.000000151 0.000000106 0.000000469 12 6 -0.000000408 -0.000000202 0.000000194 13 6 0.000000090 0.000000351 -0.000000043 14 6 0.000000200 -0.000000123 -0.000000309 15 6 0.000000605 0.000000025 -0.000000506 16 6 -0.000000170 -0.000000209 -0.000000646 17 6 -0.000000066 -0.000000853 -0.000000757 18 6 -0.000000032 -0.000000763 0.000000005 19 6 -0.000000445 -0.000000372 -0.000000247 20 6 -0.000000070 -0.000000565 -0.000000433 21 6 -0.000000478 -0.000000685 -0.000000822 22 6 -0.000000498 -0.000000728 -0.000000230 23 6 -0.000000175 -0.000000492 -0.000000267 24 6 -0.000000153 -0.000000127 -0.000000467 25 6 -0.000000167 -0.000000229 -0.000000018 26 6 0.000000336 0.000000355 0.000000058 27 6 0.000000416 0.000000696 0.000000298 28 6 0.000000541 0.000000901 0.000000510 29 6 0.000000623 0.000000837 0.000000202 30 6 0.000000326 0.000000547 0.000000188 31 6 0.000000108 0.000000353 0.000000289 32 1 -0.000000751 0.000000533 0.000001139 33 1 -0.000000322 0.000000347 0.000000824 34 1 0.000000130 0.000000071 0.000000098 35 1 0.000000157 -0.000000255 -0.000000364 36 1 -0.000000277 -0.000001108 -0.000000759 37 1 -0.000000515 -0.000001005 -0.000000463 38 1 -0.000000596 -0.000000953 -0.000000287 39 1 0.000000099 -0.000000001 -0.000000017 40 1 0.000000165 -0.000000063 -0.000000136 41 1 0.000000466 0.000000781 0.000000267 42 1 0.000000684 0.000001022 0.000000352 43 1 0.000000319 0.000000457 0.000000128 44 1 -0.000000326 -0.000000127 0.000000175 45 1 -0.000000403 -0.000000207 0.000000231 46 1 0.000000684 0.000000136 -0.000000451 47 1 0.000000670 -0.000000171 -0.000000744 48 1 0.000000723 0.000000179 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000498 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 0.000000072 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.14D-11 DEPred=-2.56D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.31494573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 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2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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2.09718 A59 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000026 0.000004 NO Predicted change in Energy=-1.610708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976570 6.690078 2 9 0 -2.017279 10.804796 2.789886 3 9 0 2.371023 9.380288 -0.060154 4 8 0 1.086117 8.435275 4.457244 5 7 0 1.114028 11.201021 5.099612 6 7 0 2.097943 10.929555 5.983434 7 7 0 2.721407 12.601925 4.591108 8 7 0 -0.484286 7.381151 6.490647 9 7 0 3.759682 4.203430 11.983763 10 6 0 3.035309 11.794295 5.636913 11 6 0 1.504529 12.195404 4.278947 12 6 0 -0.112850 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348767 8.336825 4.372330 15 6 0 -1.355672 7.109364 3.451678 16 6 0 -1.468504 7.891448 5.803966 17 6 0 -2.181125 7.280783 8.049670 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978824 4.687695 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106611 6.377078 10.065288 22 6 0 0.822434 5.801272 10.916240 23 6 0 2.016667 5.281561 10.396189 24 6 0 2.265143 5.349542 9.018672 25 6 0 1.326784 5.924718 8.175830 26 6 0 0.059179 9.650890 2.719802 27 6 0 1.176792 9.302226 1.959867 28 6 0 1.284518 9.731908 0.645657 29 6 0 0.311476 10.509843 0.036801 30 6 0 -0.808047 10.865456 0.782488 31 6 0 -0.913193 10.435048 2.095241 32 1 0 3.978286 11.847493 6.164127 33 1 0 0.877796 12.587140 3.489894 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965296 4.135443 36 1 0 -2.731214 7.072881 8.956084 37 1 0 -1.014759 6.796953 10.485667 38 1 0 0.635313 5.758324 11.983835 39 1 0 3.189805 4.949178 8.616819 40 1 0 1.514903 5.971645 7.109107 41 1 0 1.957089 8.698101 2.405430 42 1 0 0.430833 10.827311 -0.992941 43 1 0 -1.601443 11.471645 0.359180 44 1 0 -0.937911 11.093209 4.816803 45 1 0 -0.267785 10.114796 6.135104 46 1 0 -0.468120 6.498715 3.631735 47 1 0 -2.243965 6.499157 3.635054 48 1 0 -1.360419 7.415288 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435507 3.911127 5.614115 2.839501 0.000000 6 N 5.901486 5.210506 6.244978 3.094266 1.350156 7 N 7.622753 5.378590 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420400 2.777061 4.368180 9 N 9.351331 12.707427 13.182722 9.039079 10.166479 10 C 7.187341 5.883308 6.222963 4.058815 2.081342 11 C 6.600488 4.068688 5.244377 3.787536 1.347137 12 C 4.086370 3.019577 5.827838 2.423105 1.444258 13 C 4.035695 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717683 3.812075 5.601635 2.954917 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256625 17 C 1.715563 6.333313 9.534108 4.991317 5.910089 18 C 2.544038 6.352747 8.790161 4.090193 5.328089 19 C 8.191612 11.589319 12.279616 8.003525 9.164557 20 C 3.984007 7.639900 9.493465 4.770419 6.039049 21 C 4.701756 8.728506 10.848156 6.091709 7.029816 22 C 6.076025 9.956749 11.648549 6.980410 7.942006 23 C 6.766862 10.229111 11.236558 6.788439 7.994278 24 C 6.296972 9.321841 9.933942 5.631916 7.136098 25 C 4.981515 8.000394 8.992376 4.493183 6.111280 26 C 5.262791 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645132 3.669790 28 C 7.592982 4.080524 1.342497 4.030982 4.693088 29 C 7.835973 3.617952 2.350964 4.944110 5.172415 30 C 6.920038 2.344263 3.608636 4.795567 4.737566 31 C 5.599669 1.355821 4.067471 3.684480 3.704401 32 H 7.964619 6.958414 6.885642 4.787622 3.123314 33 H 6.800470 3.471055 5.011633 4.268155 2.137364 34 H 4.126051 4.785562 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242851 10.613646 6.055385 6.833725 37 H 4.426249 8.734580 11.373279 6.590877 7.275791 38 H 6.774122 10.818125 12.696022 8.001179 8.788893 39 H 7.122378 9.764995 9.777269 5.820690 7.467605 40 H 4.923660 7.381825 7.984365 3.644956 5.616506 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505946 2.593898 5.987968 6.142119 43 H 7.358552 2.554592 4.508891 5.765124 5.469801 44 H 4.161917 2.314435 6.137414 3.360147 2.074141 45 H 3.484464 3.837619 6.773775 2.732957 2.039984 46 H 4.214195 4.653057 5.476699 2.616750 5.173928 47 H 3.468747 4.393658 6.576746 3.938781 5.960585 48 H 4.611253 3.474216 4.883681 3.353689 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165484 11.236729 7.634363 0.000000 10 C 1.321554 1.358127 5.708962 9.921112 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468596 13 C 3.304727 4.413364 2.976946 10.026389 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173092 10.363772 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991102 8.019416 2.306489 7.761468 7.307830 18 C 5.207082 7.343686 1.378451 6.864030 6.510040 19 C 8.227820 10.359761 6.488553 1.162767 9.069284 20 C 5.596151 7.837635 2.462669 5.394483 6.811161 21 C 6.499741 8.758598 3.732138 4.832547 7.669967 22 C 7.229024 9.479571 4.877438 3.510004 8.287607 23 C 7.167904 9.369277 5.090805 2.592462 8.130439 24 C 6.354304 8.509322 4.251788 3.512689 7.318763 25 C 5.518123 7.705861 2.870715 4.835513 6.619447 26 C 4.054977 4.392933 4.434675 11.366157 4.686264 27 C 4.436870 4.494139 5.194005 11.538958 4.815097 28 C 5.530631 5.086082 6.543595 12.854694 5.677265 29 C 6.223349 5.561142 7.216238 13.942413 6.358485 30 C 5.958080 5.475213 6.695392 13.809971 6.260955 31 C 4.942623 4.912742 5.369343 12.587760 5.475551 32 H 2.100226 2.150186 6.322134 9.609769 1.081661 33 H 3.233278 2.147509 6.161340 12.277527 3.145338 34 H 3.209976 4.980021 1.939929 8.177895 4.338847 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857940 8.908110 3.349940 7.715720 8.158519 37 H 6.858383 9.077580 4.072207 5.636128 8.055240 38 H 8.055168 10.287812 5.836282 3.489896 9.081649 39 H 6.625088 8.659692 4.892242 3.495313 7.467217 40 H 5.117416 7.194204 2.523084 5.650477 6.195340 41 H 4.219164 4.538856 4.937983 10.732935 4.603417 42 H 7.173529 6.291073 8.289606 14.944962 7.188415 43 H 6.753633 6.154168 7.454869 14.720718 7.032641 44 H 3.256412 3.964565 4.097183 10.995534 4.117108 45 H 2.506692 4.183898 2.765159 9.239673 3.738895 46 H 5.634493 6.952888 2.992045 9.638414 6.658672 47 H 6.632909 7.925449 3.468255 10.536369 7.740585 48 H 6.093628 6.953548 4.180959 11.328240 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969394 2.523559 1.504088 2.481461 17 C 7.208044 4.788175 4.820241 3.915466 4.674643 18 C 6.664432 4.388016 4.275552 3.671816 4.348052 19 C 10.364871 8.981362 8.941573 8.924030 9.262664 20 C 7.375876 5.370804 5.290337 4.935094 5.478706 21 C 8.362441 6.411662 6.534247 6.147628 6.770246 22 C 9.241419 7.494029 7.602548 7.346149 7.885109 23 C 9.245764 7.690048 7.640433 7.546368 7.933459 24 C 8.361181 6.846816 6.609642 6.600962 6.870131 25 C 7.385038 5.646675 5.353202 5.238649 5.560267 26 C 3.315799 2.517401 1.524938 2.537701 2.999466 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395226 4.725833 3.809248 4.771639 4.660696 29 C 4.718082 5.085876 4.353233 5.125937 5.099414 30 C 4.397953 4.398237 3.851348 4.424174 4.640333 31 C 3.703080 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581324 4.878673 5.915730 34 H 4.348768 2.649795 1.923949 2.490864 3.089807 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127568 5.746466 5.879525 4.951718 5.673793 37 H 8.603107 6.560157 6.823093 6.313133 7.049172 38 H 10.077541 8.354323 8.563907 8.277696 8.864933 39 H 8.611914 7.306350 6.952726 7.077462 7.211549 40 H 6.837037 5.160016 4.636967 4.613527 4.786585 41 H 3.993245 3.821020 2.723372 3.863665 3.820093 42 H 5.551334 6.133884 5.437069 6.177025 6.063776 43 H 5.053262 5.079349 4.700523 5.098658 5.352891 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714168 3.515363 2.173011 1.093181 48 H 5.880297 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536021 1.469671 4.231722 0.000000 21 C 4.723021 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774770 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761993 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381998 28 C 6.129810 8.534524 7.914648 11.883454 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218708 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616182 11.505551 7.773930 32 H 6.741478 7.896105 7.011022 8.851193 7.099613 33 H 5.736686 7.635835 7.223040 11.285563 8.081094 34 H 2.449662 4.201274 3.186523 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777414 8.669672 13.640842 9.878353 44 H 3.392240 5.150884 5.019918 9.901030 6.141738 45 H 2.548461 3.918937 3.537072 8.146973 4.487900 46 H 2.767501 4.802517 4.192119 8.574516 5.087113 47 H 2.691467 4.483718 4.393810 9.427053 5.577739 48 H 3.436175 5.707923 5.404757 10.243020 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043723 9.087558 9.047083 7.940002 6.727512 27 C 8.712145 9.622831 9.383106 8.163024 7.075893 28 C 10.095522 11.006738 10.743114 9.501270 8.438008 29 C 10.854727 11.865661 11.728578 10.541325 9.396702 30 C 10.334791 11.445407 11.470925 10.378079 9.144937 31 C 8.979941 10.114064 10.200404 9.159590 7.895197 32 H 7.863261 8.312567 8.054177 7.301141 6.793870 33 H 9.097786 10.059904 10.117579 9.212759 8.157661 34 H 5.122229 6.015253 5.862930 4.746653 3.557332 35 H 6.804017 8.074536 8.405271 7.547485 6.171946 36 H 2.933091 4.252955 5.274951 5.285585 4.288872 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148054 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265557 9.061620 8.690715 7.419078 6.433231 42 H 11.932219 12.932247 12.766460 11.558679 10.435732 43 H 11.063348 12.226194 12.334886 11.287933 10.022122 44 H 7.104895 8.264777 8.581045 7.804164 6.566978 45 H 5.426127 6.531028 6.836353 6.118687 4.925846 46 H 6.444849 7.430745 7.308452 6.149018 4.919345 47 H 6.777248 7.931299 8.083840 7.115969 5.805073 48 H 7.833632 8.935936 8.936108 7.821997 6.540058 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657080 6.495044 7.264911 7.268797 33 H 3.144001 3.636075 4.050612 4.069365 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637248 35 H 2.762679 4.041121 4.999203 5.054948 4.101711 36 H 7.302303 8.318026 9.605192 10.031165 9.213569 37 H 8.343078 9.152517 10.522662 11.167956 10.523645 38 H 10.065104 10.645769 12.031838 12.861316 12.395009 39 H 8.165887 8.204649 9.489153 10.621793 10.600089 40 H 5.909481 6.141805 7.481232 8.488875 8.328960 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323533 3.655209 4.737292 5.442469 5.225148 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930582 4.238961 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127970 4.160725 0.000000 34 H 4.436906 4.969709 4.928095 0.000000 35 H 2.830111 7.123372 4.804311 3.491885 0.000000 36 H 7.853695 8.695363 8.562197 5.242909 5.204745 37 H 9.145780 8.313493 9.276252 5.649025 6.816191 38 H 11.047801 9.062144 10.901310 7.037895 8.943668 39 H 9.458347 7.363704 9.485209 5.033752 8.086505 40 H 7.138380 6.441027 7.567653 2.774495 5.629789 41 H 3.369232 5.303933 4.179181 3.168276 4.521698 42 H 3.390745 8.052877 4.836588 6.932971 6.062349 43 H 2.135914 8.060524 4.146363 6.558652 4.573264 44 H 2.800122 5.152982 2.699872 3.637907 2.572081 45 H 4.103609 4.586087 3.797627 2.551771 3.016624 46 H 4.248955 7.402227 6.237028 2.666747 3.062500 47 H 4.430939 8.585879 6.843245 3.901284 2.516596 48 H 3.068138 7.892709 5.739315 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315595 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816829 10.106198 7.359033 5.454692 42 H 11.094025 12.251203 13.933168 11.597925 9.507675 43 H 9.722770 11.168826 13.144494 11.562319 9.247871 44 H 6.042567 7.113349 9.072066 8.320293 6.123836 45 H 4.824900 5.522087 7.348612 6.693089 4.614364 46 H 5.813773 6.882161 8.457147 6.374366 4.037611 47 H 5.374005 6.966385 8.862349 7.533012 5.145522 48 H 6.704006 8.113990 9.926098 8.087151 5.701073 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397851 6.060039 4.768067 4.402616 47 H 4.898590 6.877922 5.989142 4.920124 4.819584 48 H 3.556892 5.136204 4.548399 4.419696 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716486164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000023 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3280 3020. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2845 2415. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000056 -0.000000811 -0.000000579 2 9 0.000000005 0.000000031 -0.000000013 3 9 0.000000736 0.000001235 0.000000517 4 8 0.000000181 0.000000312 0.000000083 5 7 -0.000000316 -0.000000199 0.000000405 6 7 -0.000000644 0.000000464 0.000000788 7 7 -0.000000352 0.000000248 0.000000859 8 7 0.000000117 -0.000000257 -0.000000442 9 7 -0.000000423 -0.000000350 -0.000000161 10 6 -0.000000626 0.000000581 0.000000973 11 6 -0.000000587 0.000000820 0.000001085 12 6 -0.000000251 -0.000000013 0.000000180 13 6 0.000000111 -0.000000000 0.000000108 14 6 0.000000220 -0.000000149 -0.000000317 15 6 0.000000566 0.000000002 -0.000000522 16 6 0.000000059 -0.000000418 -0.000000301 17 6 -0.000000340 -0.000000827 -0.000000572 18 6 -0.000000232 -0.000000493 -0.000000606 19 6 -0.000000319 -0.000000410 -0.000000180 20 6 -0.000000218 -0.000000517 -0.000000354 21 6 -0.000000355 -0.000000867 -0.000000158 22 6 -0.000000399 -0.000000789 -0.000000385 23 6 -0.000000256 -0.000000475 -0.000000156 24 6 0.000000047 -0.000000252 0.000000021 25 6 0.000000119 -0.000000250 -0.000000334 26 6 0.000000216 0.000000379 0.000000160 27 6 0.000000473 0.000000699 0.000000247 28 6 0.000000634 0.000000928 0.000000245 29 6 0.000000528 0.000000832 0.000000364 30 6 0.000000411 0.000000513 0.000000143 31 6 0.000000262 0.000000273 0.000000002 32 1 -0.000000716 0.000000524 0.000001130 33 1 -0.000000439 0.000000423 0.000000684 34 1 0.000000084 0.000000162 0.000000015 35 1 0.000000150 -0.000000241 -0.000000353 36 1 -0.000000371 -0.000001080 -0.000000751 37 1 -0.000000557 -0.000001052 -0.000000506 38 1 -0.000000624 -0.000000970 -0.000000451 39 1 0.000000103 0.000000043 -0.000000095 40 1 0.000000195 -0.000000036 -0.000000241 41 1 0.000000503 0.000000751 0.000000327 42 1 0.000000682 0.000001018 0.000000392 43 1 0.000000354 0.000000442 0.000000130 44 1 -0.000000350 -0.000000109 0.000000192 45 1 -0.000000385 -0.000000235 0.000000104 46 1 0.000000677 0.000000137 -0.000000445 47 1 0.000000673 -0.000000184 -0.000000756 48 1 0.000000710 0.000000169 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001235 RMS 0.000000490 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 0.000000053 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= -8.19D-12 DEPred=-1.61D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.90897048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00001 -0.00001 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24155 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96211 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00411 0.00000 0.00000 0.00001 0.00001 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0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.798992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976563 6.690078 2 9 0 -2.017278 10.804804 2.789886 3 9 0 2.371013 9.380272 -0.060159 4 8 0 1.086111 8.435272 4.457242 5 7 0 1.114039 11.201014 5.099612 6 7 0 2.097944 10.929548 5.983444 7 7 0 2.721437 12.601897 4.591107 8 7 0 -0.484288 7.381161 6.490651 9 7 0 3.759693 4.203450 11.983763 10 6 0 3.035322 11.794273 5.636921 11 6 0 1.504554 12.195389 4.278944 12 6 0 -0.112846 10.439035 5.104447 13 6 0 -0.055272 9.197292 4.171209 14 6 0 -1.348774 8.336833 4.372334 15 6 0 -1.355689 7.109373 3.451680 16 6 0 -1.468508 7.891455 5.803970 17 6 0 -2.181131 7.280774 8.049669 18 6 0 -0.860607 7.035206 7.770818 19 6 0 2.978833 4.687712 11.271179 20 6 0 0.126611 6.441839 8.683644 21 6 0 -0.106633 6.377034 10.065283 22 6 0 0.822415 5.801232 10.916234 23 6 0 2.016673 5.281573 10.396189 24 6 0 2.265171 5.349602 9.018679 25 6 0 1.326808 5.924773 8.175837 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284511 9.731897 0.645653 29 6 0 0.311470 10.509836 0.036797 30 6 0 -0.808049 10.865455 0.782486 31 6 0 -0.913195 10.435050 2.095240 32 1 0 3.978297 11.847465 6.164141 33 1 0 0.877831 12.587125 3.489884 34 1 0 0.930479 8.013152 5.323460 35 1 0 -2.212018 8.965309 4.135451 36 1 0 -2.731222 7.072869 8.956080 37 1 0 -1.014803 6.796865 10.485659 38 1 0 0.635276 5.758246 11.983825 39 1 0 3.189852 4.949279 8.616829 40 1 0 1.514945 5.971736 7.109118 41 1 0 1.957080 8.698091 2.405426 42 1 0 0.430828 10.827302 -0.992946 43 1 0 -1.601443 11.471647 0.359178 44 1 0 -0.937901 11.093219 4.816797 45 1 0 -0.267786 10.114803 6.135101 46 1 0 -0.468139 6.498720 3.631732 47 1 0 -2.243984 6.499169 3.635061 48 1 0 -1.360442 7.415297 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911134 5.614119 2.839497 0.000000 6 N 5.901491 5.210512 6.244996 3.094270 1.350156 7 N 7.622768 5.378602 5.668857 4.478054 2.191980 8 N 2.556527 5.269446 7.420398 2.777059 4.368171 9 N 9.351332 12.707425 13.182715 9.039075 10.166460 10 C 7.187348 5.883318 6.222977 4.058812 2.081342 11 C 6.600506 4.068700 5.244373 3.787527 1.347138 12 C 4.086386 3.019577 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717673 3.812071 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333321 9.534108 4.991319 5.910098 18 C 2.544038 6.352751 8.790160 4.090193 5.328088 19 C 8.191613 11.589318 12.279609 8.003521 9.164540 20 C 3.984008 7.639903 9.493462 4.770418 6.039044 21 C 4.701755 8.728523 10.848168 6.091724 7.029844 22 C 6.076025 9.956763 11.648558 6.980422 7.942027 23 C 6.766864 10.229110 11.236553 6.788436 7.994264 24 C 6.296975 9.321827 9.933922 5.631896 7.136050 25 C 4.981518 8.000380 8.992356 4.493160 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029709 27 C 6.423863 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693093 29 C 7.835977 3.617952 2.350964 4.944109 5.172421 30 C 6.920045 2.344263 3.608636 4.795567 4.737574 31 C 5.599676 1.355821 4.067471 3.684480 3.704408 32 H 7.964623 6.958424 6.885661 4.787620 3.123314 33 H 6.800493 3.471069 5.011617 4.268142 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227320 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833737 37 H 4.426248 8.734613 11.373303 6.590905 7.275850 38 H 6.774121 10.818147 12.696039 8.001198 8.788932 39 H 7.122381 9.764971 9.777235 5.820657 7.467530 40 H 4.923665 7.381797 7.984329 3.644909 5.616422 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142125 43 H 7.358560 2.554592 4.508891 5.765124 5.469809 44 H 4.161941 2.314434 6.137410 3.360147 2.074142 45 H 3.484477 3.837615 6.773776 2.732959 2.039983 46 H 4.214186 4.653053 5.476694 2.616753 5.173928 47 H 3.468731 4.393656 6.576747 3.938783 5.960585 48 H 4.611243 3.474210 4.883683 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414127 0.000000 9 N 9.165458 11.236692 7.634363 0.000000 10 C 1.321554 1.358127 5.708947 9.921074 0.000000 11 C 2.204493 1.320416 5.658969 11.327885 2.085245 12 C 2.429163 3.602034 3.377888 10.060023 3.468597 13 C 3.304731 4.413362 2.976944 10.026386 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173098 10.363781 6.782666 16 C 4.688475 6.419886 1.304078 8.895241 5.961911 17 C 5.991103 8.019425 2.306489 7.761470 7.307832 18 C 5.207075 7.343681 1.378452 6.864030 6.510031 19 C 8.227796 10.359727 6.488553 1.162767 9.069248 20 C 5.596138 7.837621 2.462670 5.394484 6.811143 21 C 6.499765 8.758625 3.732143 4.832547 7.669990 22 C 7.229040 9.479587 4.877442 3.510003 8.287620 23 C 7.167883 9.369248 5.090806 2.592462 8.130408 24 C 6.354243 8.509251 4.251785 3.512689 7.318689 25 C 5.518062 7.705794 2.870711 4.835513 6.619376 26 C 4.054988 4.392936 4.434674 11.366153 4.686273 27 C 4.436884 4.494137 5.194003 11.538953 4.815107 28 C 5.530647 5.086085 6.543593 12.854688 5.677279 29 C 6.223364 5.561150 7.216237 13.942408 6.358501 30 C 5.958093 5.475226 6.695392 13.809967 6.260970 31 C 4.942633 4.912752 5.369343 12.587757 5.475563 32 H 2.100226 2.150186 6.322116 9.609722 1.081661 33 H 3.233278 2.147509 6.161334 12.277505 3.145338 34 H 3.209972 4.980005 1.939926 8.177892 4.338837 35 H 5.084199 6.145841 3.322882 10.951376 6.147522 36 H 6.857943 8.908122 3.349940 7.715724 8.158524 37 H 6.858440 9.077644 4.072216 5.636127 8.055300 38 H 8.055205 10.287852 5.836286 3.489895 9.081687 39 H 6.624998 8.659585 4.892237 3.495315 7.467107 40 H 5.117317 7.194097 2.523076 5.650477 6.195228 41 H 4.219177 4.538848 4.937980 10.732928 4.603424 42 H 7.173545 6.291083 8.289605 14.944957 7.188433 43 H 6.753645 6.154184 7.454870 14.720715 7.032657 44 H 3.256411 3.964568 4.097186 10.995532 4.117109 45 H 2.506688 4.183898 2.765156 9.239671 3.738894 46 H 5.634498 6.952881 2.992053 9.638426 6.658672 47 H 6.632910 7.925447 3.468260 10.536379 7.740584 48 H 6.093636 6.953549 4.180965 11.328250 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788188 4.820245 3.915466 4.674637 18 C 6.664433 4.388022 4.275554 3.671817 4.348052 19 C 10.364848 8.981358 8.941570 8.924031 9.262672 20 C 7.375869 5.370807 5.290337 4.935095 5.478710 21 C 8.362470 6.411691 6.534263 6.147634 6.770244 22 C 9.241438 7.494051 7.602560 7.346153 7.885109 23 C 9.245745 7.690046 7.640431 7.546369 7.933466 24 C 8.361126 6.846788 6.609624 6.600960 6.870145 25 C 7.384984 5.646645 5.353183 5.238645 5.560281 26 C 3.315801 2.517401 1.524938 2.537701 2.999465 27 C 3.722365 3.583840 2.533580 3.623594 3.667086 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718087 5.085876 4.353233 5.125937 5.099412 30 C 4.397963 4.398237 3.851348 4.424174 4.640329 31 C 3.703089 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581320 4.878675 5.915728 34 H 4.348756 2.649793 1.923948 2.490864 3.089812 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127584 5.746481 5.879530 4.951717 5.673786 37 H 8.603170 6.560212 6.823125 6.313144 7.049165 38 H 10.077582 8.354359 8.563928 8.277703 8.864930 39 H 8.611828 7.306303 6.952696 7.077456 7.211568 40 H 6.836948 5.159959 4.636928 4.613519 4.786608 41 H 3.993237 3.821020 2.723372 3.863664 3.820094 42 H 5.551339 6.133884 5.437069 6.177025 6.063773 43 H 5.053275 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218713 7.969338 12.748242 9.103311 31 C 4.531327 6.856555 6.616184 11.505548 7.773931 32 H 6.741471 7.896103 7.011009 8.851149 7.099590 33 H 5.736691 7.635853 7.223044 11.285544 8.081090 34 H 2.449660 4.201274 3.186523 7.115453 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140802 6.284264 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640839 9.878354 44 H 3.392249 5.150905 5.019929 9.901030 6.141745 45 H 2.548462 3.918951 3.537079 8.146972 4.487904 46 H 2.767502 4.802512 4.192122 8.574528 5.087119 47 H 2.691465 4.483706 4.393808 9.427062 5.577741 48 H 3.436175 5.707917 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047081 7.939985 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095535 11.006748 10.743110 9.501251 8.437989 29 C 10.854741 11.865672 11.728575 10.541308 9.396685 30 C 10.334807 11.445419 11.470923 10.378063 9.144921 31 C 8.979957 10.114077 10.200403 9.159574 7.895180 32 H 7.863281 8.312576 8.054138 7.301056 6.793791 33 H 9.097817 10.059925 10.117564 9.212710 8.157614 34 H 5.122242 6.015263 5.862928 4.746635 3.557310 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690710 7.419057 6.433209 42 H 11.932233 12.932258 12.766457 11.558661 10.435715 43 H 11.063364 12.226207 12.334885 11.287918 10.022107 44 H 7.104929 8.264804 8.581047 7.804141 6.566954 45 H 5.426161 6.531054 6.836354 6.118662 4.925817 46 H 6.444849 7.430747 7.308463 6.149037 4.919364 47 H 6.777237 7.931292 8.083848 7.115990 5.805095 48 H 7.833632 8.935938 8.936116 7.822010 6.540070 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657093 6.495062 7.264930 7.268814 33 H 3.143996 3.636062 4.050600 4.069361 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343108 9.152544 10.522689 11.167985 10.523675 38 H 10.065124 10.645787 12.031856 12.861335 12.395030 39 H 8.165857 8.204616 9.489121 10.621762 10.600060 40 H 5.909446 6.141767 7.481197 8.488842 8.328929 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323528 3.655205 4.737286 5.442463 5.225142 47 H 4.009435 4.729169 5.642461 5.963497 5.409579 48 H 2.667162 3.192814 3.930584 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436905 4.969698 4.928083 0.000000 35 H 2.830113 7.123370 4.804318 3.491884 0.000000 36 H 7.853701 8.695363 8.562219 5.242911 5.204745 37 H 9.145811 8.313551 9.276316 5.649051 6.816203 38 H 11.047822 9.062180 10.901351 7.037912 8.943674 39 H 9.458320 7.363580 9.485131 5.033723 8.086497 40 H 7.138348 6.440907 7.567572 2.774447 5.629781 41 H 3.369232 5.303943 4.179164 3.168276 4.521700 42 H 3.390745 8.052898 4.836584 6.932970 6.062351 43 H 2.135914 8.060542 4.146373 6.558652 4.573267 44 H 2.800120 5.152982 2.699877 3.637907 2.572082 45 H 4.103607 4.586086 3.797629 2.551770 3.016616 46 H 4.248950 7.402227 6.237021 2.666754 3.062500 47 H 4.430937 8.585877 6.843245 3.901288 2.516597 48 H 3.068134 7.892716 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458859 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299011 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358998 5.454651 42 H 11.094028 12.251231 13.933188 11.597894 9.507643 43 H 9.722777 11.168857 13.144516 11.562292 9.247843 44 H 6.042589 7.113408 9.072107 8.320252 6.123789 45 H 4.824915 5.522147 7.348652 6.693046 4.614308 46 H 5.813766 6.882155 8.457144 6.374391 4.037642 47 H 5.373991 6.966363 8.862334 7.533043 5.145562 48 H 6.703998 8.113987 9.926097 8.087168 5.701092 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773211 0.000000 46 H 3.496104 6.397844 6.060032 4.768069 4.402618 47 H 4.898591 6.877921 5.989141 4.920127 4.819581 48 H 3.556897 5.136202 4.548393 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716738262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000020 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2603 478. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000159 -0.000000763 -0.000000685 2 9 0.000000077 -0.000000034 -0.000000078 3 9 0.000000824 0.000001211 0.000000443 4 8 0.000000204 0.000000251 0.000000119 5 7 -0.000000573 0.000000634 0.000000644 6 7 -0.000000313 -0.000000067 0.000000615 7 7 -0.000000880 0.000000891 0.000001225 8 7 -0.000000022 -0.000000347 -0.000000261 9 7 -0.000000278 -0.000000433 -0.000000048 10 6 -0.000000658 0.000000339 0.000000912 11 6 -0.000000213 -0.000000031 0.000000461 12 6 -0.000000328 -0.000000098 0.000000280 13 6 0.000000093 0.000000364 0.000000010 14 6 0.000000210 -0.000000137 -0.000000306 15 6 0.000000627 0.000000008 -0.000000499 16 6 0.000000058 -0.000000345 -0.000000465 17 6 -0.000000139 -0.000000855 -0.000000677 18 6 -0.000000072 -0.000000625 -0.000000284 19 6 -0.000000300 -0.000000437 -0.000000135 20 6 -0.000000148 -0.000000549 -0.000000345 21 6 -0.000000425 -0.000000731 -0.000000607 22 6 -0.000000414 -0.000000768 -0.000000324 23 6 -0.000000273 -0.000000454 -0.000000237 24 6 -0.000000116 -0.000000167 -0.000000290 25 6 -0.000000049 -0.000000271 -0.000000156 26 6 0.000000323 0.000000352 0.000000108 27 6 0.000000449 0.000000682 0.000000265 28 6 0.000000553 0.000000911 0.000000449 29 6 0.000000590 0.000000847 0.000000257 30 6 0.000000362 0.000000519 0.000000177 31 6 0.000000181 0.000000343 0.000000152 32 1 -0.000000705 0.000000553 0.000001149 33 1 -0.000000359 0.000000382 0.000000742 34 1 0.000000137 0.000000095 0.000000048 35 1 0.000000136 -0.000000257 -0.000000374 36 1 -0.000000294 -0.000001112 -0.000000728 37 1 -0.000000543 -0.000000993 -0.000000492 38 1 -0.000000602 -0.000000953 -0.000000336 39 1 0.000000099 0.000000008 -0.000000045 40 1 0.000000154 -0.000000040 -0.000000176 41 1 0.000000480 0.000000780 0.000000284 42 1 0.000000684 0.000001018 0.000000366 43 1 0.000000326 0.000000449 0.000000136 44 1 -0.000000345 -0.000000135 0.000000164 45 1 -0.000000408 -0.000000185 0.000000187 46 1 0.000000665 0.000000147 -0.000000456 47 1 0.000000664 -0.000000173 -0.000000745 48 1 0.000000724 0.000000176 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000490 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 0.000000048 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.82D-11 DEPred=-1.80D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.26978459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.325336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371021 9.380284 -0.060154 4 8 0 1.086116 8.435274 4.457244 5 7 0 1.114031 11.201020 5.099611 6 7 0 2.097947 10.929553 5.983431 7 7 0 2.721410 12.601923 4.591105 8 7 0 -0.484286 7.381152 6.490648 9 7 0 3.759683 4.203433 11.983764 10 6 0 3.035313 11.794292 5.636908 11 6 0 1.504531 12.195402 4.278945 12 6 0 -0.112848 10.439031 5.104451 13 6 0 -0.055269 9.197290 4.171211 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687697 11.271180 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106617 6.377067 10.065287 22 6 0 0.822429 5.801261 10.916239 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265149 5.349556 9.018674 25 6 0 1.326789 5.924731 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302225 1.959866 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509842 0.036801 30 6 0 -0.808046 10.865456 0.782489 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978291 11.847490 6.164121 33 1 0 0.877798 12.587139 3.489893 34 1 0 0.930483 8.013149 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731217 7.072879 8.956083 37 1 0 -1.014771 6.796931 10.485665 38 1 0 0.635303 5.758303 11.983833 39 1 0 3.189815 4.949202 8.616822 40 1 0 1.514913 5.971667 7.109110 41 1 0 1.957088 8.698099 2.405430 42 1 0 0.430833 10.827309 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 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6.333315 9.534108 4.991318 5.910092 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589319 12.279614 8.003524 9.164556 20 C 3.984007 7.639901 9.493464 4.770419 6.039050 21 C 4.701756 8.728510 10.848159 6.091713 7.029825 22 C 6.076025 9.956753 11.648551 6.980413 7.942014 23 C 6.766862 10.229111 11.236557 6.788438 7.994278 24 C 6.296973 9.321838 9.933937 5.631911 7.136089 25 C 4.981516 8.000391 8.992371 4.493178 6.111270 26 C 5.262792 2.376571 3.625742 2.356062 3.029704 27 C 6.423861 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030981 4.693087 29 C 7.835974 3.617952 2.350964 4.944110 5.172414 30 C 6.920040 2.344263 3.608636 4.795567 4.737566 31 C 5.599670 1.355821 4.067471 3.684480 3.704400 32 H 7.964624 6.958413 6.885639 4.787622 3.123314 33 H 6.800472 3.471053 5.011633 4.268155 2.137364 34 H 4.126051 4.785562 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242853 10.613646 6.055386 6.833729 37 H 4.426248 8.734589 11.373285 6.590884 7.275808 38 H 6.774122 10.818131 12.696027 8.001184 8.788906 39 H 7.122378 9.764989 9.777261 5.820682 7.467589 40 H 4.923662 7.381817 7.984356 3.644944 5.616487 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869624 4.505945 2.593898 5.987967 6.142118 43 H 7.358554 2.554592 4.508891 5.765124 5.469800 44 H 4.161920 2.314436 6.137415 3.360147 2.074141 45 H 3.484469 3.837620 6.773774 2.732956 2.039984 46 H 4.214193 4.653056 5.476699 2.616750 5.173928 47 H 3.468744 4.393658 6.576746 3.938781 5.960585 48 H 4.611251 3.474215 4.883681 3.353690 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165482 11.236728 7.634363 0.000000 10 C 1.321554 1.358127 5.708963 9.921110 0.000000 11 C 2.204493 1.320416 5.658978 11.327909 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304727 4.413364 2.976946 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173093 10.363774 6.782665 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019420 2.306489 7.761468 7.307835 18 C 5.207085 7.343688 1.378451 6.864030 6.510043 19 C 8.227819 10.359760 6.488553 1.162767 9.069283 20 C 5.596153 7.837636 2.462669 5.394483 6.811163 21 C 6.499753 8.758610 3.732139 4.832547 7.669980 22 C 7.229033 9.479581 4.877439 3.510004 8.287618 23 C 7.167904 9.369277 5.090806 2.592462 8.130439 24 C 6.354292 8.509311 4.251787 3.512689 7.318751 25 C 5.518111 7.705851 2.870714 4.835513 6.619436 26 C 4.054976 4.392932 4.434675 11.366156 4.686263 27 C 4.436868 4.494138 5.194004 11.538957 4.815095 28 C 5.530629 5.086081 6.543594 12.854692 5.677263 29 C 6.223347 5.561140 7.216238 13.942412 6.358483 30 C 5.958079 5.475212 6.695392 13.809970 6.260954 31 C 4.942622 4.912740 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322135 9.609768 1.081661 33 H 3.233278 2.147509 6.161339 12.277525 3.145338 34 H 3.209976 4.980021 1.939928 8.177894 4.338848 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857946 8.908115 3.349940 7.715721 8.158525 37 H 6.858403 9.077600 4.072209 5.636128 8.055262 38 H 8.055183 10.287828 5.836283 3.489896 9.081666 39 H 6.625068 8.659673 4.892241 3.495314 7.467196 40 H 5.117393 7.194184 2.523082 5.650477 6.195317 41 H 4.219161 4.538856 4.937982 10.732933 4.603416 42 H 7.173527 6.291071 8.289606 14.944961 7.188413 43 H 6.753632 6.154167 7.454869 14.720718 7.032639 44 H 3.256413 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765158 9.239670 3.738895 46 H 5.634493 6.952888 2.992046 9.638416 6.658672 47 H 6.632909 7.925449 3.468256 10.536371 7.740585 48 H 6.093627 6.953548 4.180960 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788177 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364870 8.981360 8.941573 8.924030 9.262665 20 C 7.375878 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411669 6.534251 6.147629 6.770245 22 C 9.241427 7.494034 7.602551 7.346150 7.885108 23 C 9.245764 7.690047 7.640433 7.546368 7.933460 24 C 8.361172 6.846808 6.609638 6.600961 6.870134 25 C 7.385028 5.646667 5.353197 5.238648 5.560270 26 C 3.315798 2.517401 1.524938 2.537701 2.999466 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395225 4.725833 3.809248 4.771639 4.660696 29 C 4.718081 5.085877 4.353233 5.125937 5.099414 30 C 4.397952 4.398238 3.851348 4.424174 4.640332 31 C 3.703079 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626676 7.632716 33 H 1.081136 2.864008 3.581324 4.878673 5.915730 34 H 4.348768 2.649794 1.923948 2.490863 3.089807 35 H 4.926141 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746469 5.879526 4.951718 5.673792 37 H 8.603125 6.560170 6.823101 6.313136 7.049170 38 H 10.077554 8.354331 8.563912 8.277698 8.864932 39 H 8.611898 7.306337 6.952718 7.077460 7.211553 40 H 6.837018 5.160001 4.636957 4.613525 4.786590 41 H 3.993244 3.821020 2.723372 3.863665 3.820093 42 H 5.551333 6.133885 5.437069 6.177025 6.063775 43 H 5.053261 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173011 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505550 7.773930 32 H 6.741480 7.896110 7.011025 8.851192 7.099615 33 H 5.736687 7.635838 7.223042 11.285562 8.081094 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392240 5.150886 5.019918 9.901028 6.141737 45 H 2.548462 3.918941 3.537073 8.146971 4.487900 46 H 2.767501 4.802516 4.192119 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.939998 6.727507 27 C 8.712148 9.622833 9.383105 8.163019 7.075888 28 C 10.095525 11.006741 10.743113 9.501265 8.438003 29 C 10.854730 11.865664 11.728577 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863275 8.312579 8.054177 7.301128 6.793858 33 H 9.097795 10.059911 10.117579 9.212751 8.157652 34 H 5.122232 6.015256 5.862930 4.746648 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061622 8.690714 7.419073 6.433225 42 H 11.932222 12.932250 12.766460 11.558674 10.435728 43 H 11.063352 12.226197 12.334886 11.287930 10.022118 44 H 7.104902 8.264782 8.581044 7.804157 6.566970 45 H 5.426134 6.531033 6.836352 6.118679 4.925837 46 H 6.444849 7.430745 7.308454 6.149022 4.919348 47 H 6.777245 7.931297 8.083841 7.115973 5.805078 48 H 7.833632 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657078 6.495042 7.264909 7.268796 33 H 3.144000 3.636075 4.050612 4.069365 3.624404 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343086 9.152523 10.522669 11.167963 10.523653 38 H 10.065109 10.645774 12.031842 12.861321 12.395014 39 H 8.165880 8.204641 9.489146 10.621785 10.600082 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974909 4.042826 45 H 3.462139 4.492179 5.717541 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127969 4.160725 0.000000 34 H 4.436906 4.969709 4.928095 0.000000 35 H 2.830112 7.123372 4.804310 3.491885 0.000000 36 H 7.853696 8.695370 8.562201 5.242910 5.204745 37 H 9.145788 8.313516 9.276268 5.649032 6.816194 38 H 11.047807 9.062163 10.901322 7.037900 8.943670 39 H 9.458340 7.363682 9.485194 5.033745 8.086503 40 H 7.138372 6.441003 7.567636 2.774483 5.629787 41 H 3.369232 5.303932 4.179182 3.168276 4.521699 42 H 3.390745 8.052874 4.836588 6.932970 6.062349 43 H 2.135914 8.060523 4.146362 6.558652 4.573265 44 H 2.800123 5.152982 2.699872 3.637907 2.572081 45 H 4.103609 4.586087 3.797627 2.551769 3.016624 46 H 4.248954 7.402227 6.237028 2.666748 3.062500 47 H 4.430939 8.585879 6.843244 3.901284 2.516596 48 H 3.068137 7.892709 5.739315 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106202 7.359024 5.454682 42 H 11.094026 12.251210 13.933173 11.597917 9.507667 43 H 9.722772 11.168834 13.144500 11.562313 9.247864 44 H 6.042569 7.113361 9.072074 8.320281 6.123823 45 H 4.824904 5.522102 7.348621 6.693076 4.614348 46 H 5.813771 6.882159 8.457145 6.374371 4.037618 47 H 5.374002 6.966379 8.862345 7.533019 5.145531 48 H 6.704004 8.113989 9.926097 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974722 4.522599 0.000000 45 H 4.568101 7.197554 6.081200 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819584 48 H 3.556893 5.136204 4.548398 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716524387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000014 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2601 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2414 2234. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000061 -0.000000798 -0.000000623 2 9 0.000000034 0.000000014 -0.000000012 3 9 0.000000751 0.000001229 0.000000503 4 8 0.000000176 0.000000294 0.000000123 5 7 -0.000000288 -0.000000300 0.000000362 6 7 -0.000000715 0.000000603 0.000000780 7 7 -0.000000260 0.000000191 0.000000858 8 7 0.000000088 -0.000000256 -0.000000358 9 7 -0.000000369 -0.000000375 -0.000000118 10 6 -0.000000537 0.000000574 0.000000988 11 6 -0.000000717 0.000000867 0.000001169 12 6 -0.000000237 -0.000000003 0.000000144 13 6 0.000000086 -0.000000037 0.000000065 14 6 0.000000220 -0.000000112 -0.000000325 15 6 0.000000565 0.000000004 -0.000000516 16 6 0.000000030 -0.000000403 -0.000000366 17 6 -0.000000292 -0.000000845 -0.000000571 18 6 -0.000000175 -0.000000549 -0.000000550 19 6 -0.000000329 -0.000000417 -0.000000179 20 6 -0.000000187 -0.000000535 -0.000000352 21 6 -0.000000387 -0.000000843 -0.000000260 22 6 -0.000000452 -0.000000757 -0.000000356 23 6 -0.000000224 -0.000000485 -0.000000188 24 6 0.000000022 -0.000000235 -0.000000069 25 6 0.000000054 -0.000000223 -0.000000298 26 6 0.000000204 0.000000395 0.000000135 27 6 0.000000451 0.000000705 0.000000266 28 6 0.000000647 0.000000914 0.000000283 29 6 0.000000543 0.000000839 0.000000333 30 6 0.000000385 0.000000527 0.000000155 31 6 0.000000260 0.000000250 0.000000064 32 1 -0.000000729 0.000000527 0.000001115 33 1 -0.000000432 0.000000426 0.000000693 34 1 0.000000103 0.000000166 -0.000000000 35 1 0.000000154 -0.000000244 -0.000000356 36 1 -0.000000355 -0.000001076 -0.000000761 37 1 -0.000000542 -0.000001046 -0.000000503 38 1 -0.000000623 -0.000000966 -0.000000409 39 1 0.000000108 0.000000033 -0.000000092 40 1 0.000000191 -0.000000047 -0.000000210 41 1 0.000000491 0.000000755 0.000000313 42 1 0.000000682 0.000001021 0.000000377 43 1 0.000000344 0.000000448 0.000000124 44 1 -0.000000353 -0.000000117 0.000000186 45 1 -0.000000392 -0.000000236 0.000000106 46 1 0.000000677 0.000000135 -0.000000447 47 1 0.000000676 -0.000000180 -0.000000757 48 1 0.000000712 0.000000170 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000050 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= 1.02D-10 DEPred=-1.33D-11 R=-7.69D+00 Trust test=-7.69D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.14520407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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=-1.387716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976561 6.690077 2 9 0 -2.017278 10.804805 2.789887 3 9 0 2.371012 9.380272 -0.060161 4 8 0 1.086111 8.435272 4.457241 5 7 0 1.114040 11.201013 5.099614 6 7 0 2.097944 10.929546 5.983446 7 7 0 2.721439 12.601894 4.591110 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759694 4.203454 11.983764 10 6 0 3.035323 11.794270 5.636924 11 6 0 1.504555 12.195388 4.278946 12 6 0 -0.112846 10.439034 5.104447 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355689 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181131 7.280773 8.049668 18 6 0 -0.860607 7.035205 7.770817 19 6 0 2.978834 4.687715 11.271180 20 6 0 0.126611 6.441839 8.683643 21 6 0 -0.106632 6.377037 10.065283 22 6 0 0.822416 5.801236 10.916234 23 6 0 2.016674 5.281575 10.396190 24 6 0 2.265170 5.349601 9.018679 25 6 0 1.326807 5.924772 8.175836 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176785 9.302219 1.959862 28 6 0 1.284510 9.731898 0.645652 29 6 0 0.311470 10.509837 0.036797 30 6 0 -0.808050 10.865456 0.782487 31 6 0 -0.913195 10.435050 2.095240 32 1 0 3.978297 11.847461 6.164144 33 1 0 0.877833 12.587125 3.489886 34 1 0 0.930479 8.013151 5.323460 35 1 0 -2.212018 8.965309 4.135450 36 1 0 -2.731223 7.072866 8.956079 37 1 0 -1.014801 6.796870 10.485659 38 1 0 0.635278 5.758252 11.983826 39 1 0 3.189850 4.949276 8.616829 40 1 0 1.514944 5.971732 7.109118 41 1 0 1.957080 8.698091 2.405425 42 1 0 0.430827 10.827304 -0.992946 43 1 0 -1.601444 11.471649 0.359179 44 1 0 -0.937901 11.093219 4.816796 45 1 0 -0.267787 10.114801 6.135100 46 1 0 -0.468139 6.498720 3.631730 47 1 0 -2.243983 6.499169 3.635059 48 1 0 -1.360441 7.415297 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911134 5.614120 2.839497 0.000000 6 N 5.901490 5.210512 6.244998 3.094270 1.350156 7 N 7.622768 5.378603 5.668859 4.478053 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707424 13.182716 9.039075 10.166457 10 C 7.187348 5.883318 6.222979 4.058811 2.081342 11 C 6.600506 4.068701 5.244375 3.787527 1.347138 12 C 4.086386 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717673 3.812071 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256624 17 C 1.715562 6.333320 9.534108 4.991319 5.910098 18 C 2.544038 6.352751 8.790160 4.090193 5.328087 19 C 8.191613 11.589316 12.279610 8.003520 9.164537 20 C 3.984008 7.639902 9.493463 4.770418 6.039041 21 C 4.701755 8.728521 10.848168 6.091723 7.029840 22 C 6.076025 9.956761 11.648558 6.980421 7.942022 23 C 6.766863 10.229109 11.236553 6.788435 7.994261 24 C 6.296975 9.321827 9.933923 5.631896 7.136049 25 C 4.981518 8.000380 8.992358 4.493161 6.111230 26 C 5.262796 2.376571 3.625742 2.356062 3.029710 27 C 6.423863 3.626120 2.347927 2.645132 3.669795 28 C 7.592984 4.080524 1.342497 4.030982 4.693094 29 C 7.835977 3.617952 2.350964 4.944110 5.172422 30 C 6.920044 2.344263 3.608636 4.795567 4.737574 31 C 5.599675 1.355821 4.067471 3.684480 3.704408 32 H 7.964623 6.958424 6.885663 4.787619 3.123314 33 H 6.800494 3.471071 5.011619 4.268143 2.137364 34 H 4.126052 4.785561 5.738251 0.976084 3.200978 35 H 2.840241 2.287403 6.227319 3.355911 4.121971 36 H 2.450494 7.242859 10.613646 6.055388 6.833737 37 H 4.426248 8.734610 11.373302 6.590903 7.275845 38 H 6.774121 10.818145 12.696039 8.001197 8.788926 39 H 7.122380 9.764971 9.777238 5.820658 7.467530 40 H 4.923665 7.381798 7.984332 3.644911 5.616423 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869626 4.505946 2.593898 5.987968 6.142126 43 H 7.358559 2.554592 4.508891 5.765124 5.469809 44 H 4.161942 2.314433 6.137410 3.360147 2.074142 45 H 3.484477 3.837614 6.773776 2.732960 2.039983 46 H 4.214185 4.653053 5.476694 2.616753 5.173928 47 H 3.468730 4.393656 6.576746 3.938782 5.960585 48 H 4.611243 3.474211 4.883682 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414125 0.000000 9 N 9.165453 11.236686 7.634363 0.000000 10 C 1.321554 1.358126 5.708945 9.921067 0.000000 11 C 2.204493 1.320416 5.658968 11.327880 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468597 13 C 3.304731 4.413362 2.976944 10.026385 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173099 10.363782 6.782665 16 C 4.688475 6.419886 1.304078 8.895241 5.961910 17 C 5.991102 8.019424 2.306489 7.761469 7.307831 18 C 5.207073 7.343679 1.378452 6.864030 6.510028 19 C 8.227791 10.359721 6.488553 1.162767 9.069242 20 C 5.596135 7.837617 2.462670 5.394484 6.811140 21 C 6.499760 8.758619 3.732142 4.832547 7.669984 22 C 7.229034 9.479581 4.877441 3.510004 8.287613 23 C 7.167878 9.369243 5.090806 2.592462 8.130403 24 C 6.354241 8.509248 4.251786 3.512689 7.318686 25 C 5.518060 7.705792 2.870712 4.835513 6.619374 26 C 4.054989 4.392937 4.434674 11.366152 4.686274 27 C 4.436886 4.494138 5.194003 11.538953 4.815108 28 C 5.530649 5.086087 6.543593 12.854688 5.677281 29 C 6.223366 5.561153 7.216237 13.942408 6.358503 30 C 5.958094 5.475228 6.695392 13.809966 6.260972 31 C 4.942634 4.912753 5.369342 12.587756 5.475564 32 H 2.100226 2.150186 6.322113 9.609714 1.081661 33 H 3.233277 2.147509 6.161333 12.277501 3.145338 34 H 3.209971 4.980004 1.939926 8.177891 4.338835 35 H 5.084199 6.145842 3.322882 10.951375 6.147522 36 H 6.857942 8.908121 3.349940 7.715724 8.158522 37 H 6.858433 9.077638 4.072215 5.636127 8.055293 38 H 8.055198 10.287845 5.836286 3.489895 9.081679 39 H 6.624997 8.659584 4.892238 3.495314 7.467105 40 H 5.117318 7.194098 2.523077 5.650477 6.195229 41 H 4.219179 4.538849 4.937980 10.732929 4.603425 42 H 7.173547 6.291085 8.289605 14.944957 7.188435 43 H 6.753646 6.154186 7.454869 14.720714 7.032658 44 H 3.256411 3.964568 4.097186 10.995530 4.117109 45 H 2.506688 4.183899 2.765155 9.239669 3.738894 46 H 5.634498 6.952881 2.992053 9.638427 6.658671 47 H 6.632910 7.925447 3.468261 10.536381 7.740584 48 H 6.093636 6.953549 4.180965 11.328251 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969397 2.523560 1.504088 2.481460 17 C 7.208056 4.788188 4.820245 3.915466 4.674637 18 C 6.664431 4.388021 4.275554 3.671817 4.348053 19 C 10.364844 8.981356 8.941570 8.924031 9.262673 20 C 7.375867 5.370806 5.290337 4.935095 5.478710 21 C 8.362465 6.411689 6.534262 6.147633 6.770245 22 C 9.241433 7.494049 7.602559 7.346153 7.885110 23 C 9.245742 7.690044 7.640431 7.546369 7.933467 24 C 8.361124 6.846788 6.609625 6.600960 6.870146 25 C 7.384983 5.646645 5.353183 5.238646 5.560281 26 C 3.315802 2.517401 1.524938 2.537701 2.999464 27 C 3.722367 3.583840 2.533580 3.623594 3.667085 28 C 4.395228 4.725833 3.809248 4.771639 4.660695 29 C 4.718089 5.085876 4.353233 5.125937 5.099411 30 C 4.397965 4.398237 3.851348 4.424174 4.640329 31 C 3.703091 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632716 33 H 1.081136 2.864009 3.581321 4.878676 5.915729 34 H 4.348756 2.649793 1.923948 2.490864 3.089813 35 H 4.926147 2.741778 2.169480 1.093748 2.155305 36 H 8.127583 5.746481 5.879530 4.951717 5.673786 37 H 8.603164 6.560208 6.823122 6.313143 7.049166 38 H 10.077575 8.354356 8.563926 8.277703 8.864931 39 H 8.611828 7.306304 6.952697 7.077457 7.211569 40 H 6.836949 5.159961 4.636930 4.613520 4.786608 41 H 3.993238 3.821021 2.723372 3.863664 3.820093 42 H 5.551342 6.133884 5.437069 6.177025 6.063773 43 H 5.053277 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505548 7.773930 32 H 6.741470 7.896101 7.011006 8.851142 7.099586 33 H 5.736691 7.635853 7.223044 11.285540 8.081088 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140802 6.284265 9.784105 6.917898 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878354 44 H 3.392249 5.150905 5.019929 9.901028 6.141745 45 H 2.548461 3.918951 3.537078 8.146970 4.487903 46 H 2.767502 4.802512 4.192122 8.574529 5.087120 47 H 2.691465 4.483706 4.393809 9.427063 5.577742 48 H 3.436175 5.707917 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727494 27 C 8.712157 9.622841 9.383102 8.163005 7.075874 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865671 11.728575 10.541308 9.396686 30 C 10.334805 11.445418 11.470923 10.378063 9.144922 31 C 8.979955 10.114076 10.200402 9.159574 7.895181 32 H 7.863274 8.312568 8.054132 7.301052 6.793788 33 H 9.097813 10.059921 10.117561 9.212709 8.157614 34 H 5.122241 6.015262 5.862927 4.746635 3.557311 35 H 6.804022 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690711 7.419059 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226206 12.334884 11.287919 10.022107 44 H 7.104927 8.264802 8.581045 7.804142 6.566955 45 H 5.426158 6.531052 6.836353 6.118662 4.925818 46 H 6.444850 7.430748 7.308464 6.149038 4.919365 47 H 6.777238 7.931294 8.083849 7.115991 5.805095 48 H 7.833633 8.935939 8.936117 7.822011 6.540071 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657094 6.495063 7.264932 7.268816 33 H 3.143998 3.636063 4.050602 4.069363 3.624411 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343106 9.152542 10.522687 11.167983 10.523673 38 H 10.065122 10.645786 12.031855 12.861334 12.395028 39 H 8.165859 8.204618 9.489123 10.621764 10.600062 40 H 5.909447 6.141769 7.481199 8.488844 8.328931 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042820 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323528 3.655205 4.737286 5.442462 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517483 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436905 4.969696 4.928083 0.000000 35 H 2.830113 7.123370 4.804319 3.491884 0.000000 36 H 7.853701 8.695361 8.562219 5.242911 5.204745 37 H 9.145808 8.313543 9.276311 5.649049 6.816202 38 H 11.047820 9.062171 10.901346 7.037911 8.943674 39 H 9.458320 7.363577 9.485131 5.033724 8.086498 40 H 7.138350 6.440907 7.567574 2.774449 5.629781 41 H 3.369232 5.303944 4.179165 3.168277 4.521699 42 H 3.390745 8.052900 4.836587 6.932971 6.062351 43 H 2.135914 8.060544 4.146375 6.558652 4.573267 44 H 2.800119 5.152983 2.699877 3.637907 2.572083 45 H 4.103606 4.586086 3.797629 2.551771 3.016615 46 H 4.248950 7.402226 6.237022 2.666755 3.062500 47 H 4.430937 8.585877 6.843247 3.901288 2.516597 48 H 3.068134 7.892716 5.739315 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106214 7.359000 5.454653 42 H 11.094027 12.251229 13.933186 11.597896 9.507645 43 H 9.722776 11.168854 13.144513 11.562293 9.247844 44 H 6.042590 7.113405 9.072104 8.320253 6.123791 45 H 4.824915 5.522143 7.348648 6.693047 4.614310 46 H 5.813766 6.882156 8.457146 6.374392 4.037642 47 H 5.373991 6.966364 8.862336 7.533044 5.145562 48 H 6.703998 8.113987 9.926098 8.087169 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974716 4.522594 0.000000 45 H 4.568104 7.197552 6.081196 1.773211 0.000000 46 H 3.496104 6.397844 6.060032 4.768069 4.402618 47 H 4.898591 6.877921 5.989141 4.920127 4.819581 48 H 3.556896 5.136202 4.548394 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717181012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3472 126. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1526. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000000779 -0.000000647 2 9 0.000000035 -0.000000019 -0.000000079 3 9 0.000000809 0.000001219 0.000000459 4 8 0.000000194 0.000000281 0.000000096 5 7 -0.000000622 0.000000717 0.000000744 6 7 -0.000000283 -0.000000239 0.000000575 7 7 -0.000000931 0.000000900 0.000001347 8 7 0.000000029 -0.000000355 -0.000000348 9 7 -0.000000281 -0.000000439 -0.000000045 10 6 -0.000000685 0.000000464 0.000000824 11 6 -0.000000091 -0.000000095 0.000000323 12 6 -0.000000345 -0.000000037 0.000000325 13 6 0.000000116 0.000000301 0.000000003 14 6 0.000000216 -0.000000145 -0.000000294 15 6 0.000000611 0.000000018 -0.000000506 16 6 0.000000044 -0.000000329 -0.000000447 17 6 -0.000000223 -0.000000843 -0.000000655 18 6 -0.000000134 -0.000000577 -0.000000303 19 6 -0.000000515 -0.000000288 -0.000000341 20 6 -0.000000147 -0.000000553 -0.000000330 21 6 -0.000000402 -0.000000752 -0.000000474 22 6 -0.000000259 -0.000000842 -0.000000385 23 6 -0.000000200 -0.000000509 -0.000000152 24 6 -0.000000100 -0.000000204 -0.000000061 25 6 0.000000023 -0.000000303 -0.000000188 26 6 0.000000326 0.000000366 0.000000122 27 6 0.000000455 0.000000686 0.000000255 28 6 0.000000553 0.000000920 0.000000410 29 6 0.000000578 0.000000842 0.000000285 30 6 0.000000376 0.000000513 0.000000174 31 6 0.000000225 0.000000343 0.000000099 32 1 -0.000000732 0.000000541 0.000001151 33 1 -0.000000369 0.000000377 0.000000740 34 1 0.000000124 0.000000091 0.000000045 35 1 0.000000143 -0.000000266 -0.000000364 36 1 -0.000000297 -0.000001109 -0.000000737 37 1 -0.000000547 -0.000000982 -0.000000501 38 1 -0.000000612 -0.000000931 -0.000000392 39 1 0.000000058 0.000000016 -0.000000064 40 1 0.000000148 -0.000000042 -0.000000212 41 1 0.000000490 0.000000774 0.000000294 42 1 0.000000682 0.000001016 0.000000377 43 1 0.000000332 0.000000444 0.000000136 44 1 -0.000000337 -0.000000140 0.000000179 45 1 -0.000000408 -0.000000190 0.000000212 46 1 0.000000674 0.000000140 -0.000000452 47 1 0.000000671 -0.000000171 -0.000000746 48 1 0.000000724 0.000000171 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001347 RMS 0.000000494 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 0.000000061 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= -9.55D-12 DEPred=-1.39D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.47775253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96211 D8 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D9 3.11226 0.00000 0.00000 0.00001 0.00001 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.530955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976573 6.690079 2 9 0 -2.017279 10.804795 2.789885 3 9 0 2.371027 9.380290 -0.060151 4 8 0 1.086118 8.435274 4.457245 5 7 0 1.114027 11.201022 5.099610 6 7 0 2.097947 10.929556 5.983426 7 7 0 2.721399 12.601935 4.591105 8 7 0 -0.484286 7.381149 6.490647 9 7 0 3.759679 4.203424 11.983762 10 6 0 3.035308 11.794301 5.636904 11 6 0 1.504520 12.195409 4.278946 12 6 0 -0.112850 10.439030 5.104452 13 6 0 -0.055268 9.197290 4.171211 14 6 0 -1.348766 8.336824 4.372330 15 6 0 -1.355670 7.109363 3.451679 16 6 0 -1.468503 7.891448 5.803967 17 6 0 -2.181125 7.280786 8.049672 18 6 0 -0.860604 7.035205 7.770818 19 6 0 2.978822 4.687690 11.271179 20 6 0 0.126611 6.441834 8.683644 21 6 0 -0.106609 6.377082 10.065289 22 6 0 0.822436 5.801274 10.916241 23 6 0 2.016665 5.281557 10.396189 24 6 0 2.265139 5.349534 9.018672 25 6 0 1.326780 5.924712 8.175829 26 6 0 0.059180 9.650890 2.719803 27 6 0 1.176795 9.302227 1.959868 28 6 0 1.284521 9.731909 0.645659 29 6 0 0.311478 10.509844 0.036802 30 6 0 -0.808045 10.865455 0.782489 31 6 0 -0.913192 10.435048 2.095242 32 1 0 3.978287 11.847500 6.164114 33 1 0 0.877783 12.587146 3.489898 34 1 0 0.930485 8.013148 5.323460 35 1 0 -2.212013 8.965294 4.135443 36 1 0 -2.731214 7.072886 8.956086 37 1 0 -1.014755 6.796961 10.485668 38 1 0 0.635316 5.758330 11.983837 39 1 0 3.189799 4.949166 8.616818 40 1 0 1.514898 5.971635 7.109106 41 1 0 1.957092 8.698103 2.405432 42 1 0 0.430836 10.827312 -0.992940 43 1 0 -1.601441 11.471644 0.359180 44 1 0 -0.937913 11.093206 4.816807 45 1 0 -0.267781 10.114795 6.135106 46 1 0 -0.468118 6.498714 3.631737 47 1 0 -2.243963 6.499155 3.635055 48 1 0 -1.360416 7.415286 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909561 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435505 3.911125 5.614112 2.839503 0.000000 6 N 5.901488 5.210504 6.244967 3.094264 1.350156 7 N 7.622751 5.378584 5.668856 4.478071 2.191980 8 N 2.556528 5.269446 7.420400 2.777062 4.368183 9 N 9.351331 12.707427 13.182722 9.039079 10.166485 10 C 7.187342 5.883304 6.222953 4.058817 2.081342 11 C 6.600484 4.068683 5.244377 3.787541 1.347137 12 C 4.086367 3.019578 5.827838 2.423105 1.444258 13 C 4.035694 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879845 2.438352 3.846807 15 C 3.717685 3.812075 5.601636 2.954916 5.055369 16 C 1.739097 4.227698 7.165649 2.938621 4.256626 17 C 1.715562 6.333312 9.534109 4.991317 5.910088 18 C 2.544037 6.352747 8.790161 4.090193 5.328091 19 C 8.191611 11.589319 12.279615 8.003525 9.164563 20 C 3.984007 7.639901 9.493465 4.770420 6.039053 21 C 4.701756 8.728505 10.848155 6.091708 7.029817 22 C 6.076025 9.956749 11.648548 6.980409 7.942009 23 C 6.766862 10.229111 11.236558 6.788439 7.994284 24 C 6.296972 9.321843 9.933943 5.631918 7.136107 25 C 4.981515 8.000396 8.992377 4.493185 6.111288 26 C 5.262790 2.376571 3.625742 2.356061 3.029703 27 C 6.423861 3.626120 2.347927 2.645131 3.669788 28 C 7.592982 4.080524 1.342497 4.030981 4.693084 29 C 7.835973 3.617952 2.350964 4.944109 5.172411 30 C 6.920038 2.344263 3.608636 4.795567 4.737563 31 C 5.599668 1.355821 4.067471 3.684480 3.704398 32 H 7.964622 6.958410 6.885629 4.787623 3.123314 33 H 6.800463 3.471049 5.011641 4.268162 2.137364 34 H 4.126051 4.785562 5.738249 0.976084 3.200990 35 H 2.840240 2.287402 6.227317 3.355911 4.121970 36 H 2.450496 7.242850 10.613647 6.055385 6.833725 37 H 4.426249 8.734579 11.373276 6.590874 7.275788 38 H 6.774122 10.818124 12.696020 8.001177 8.788893 39 H 7.122377 9.764998 9.777271 5.820693 7.467616 40 H 4.923660 7.381827 7.984368 3.644960 5.616517 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869623 4.505945 2.593898 5.987967 6.142115 43 H 7.358551 2.554592 4.508891 5.765124 5.469798 44 H 4.161910 2.314438 6.137416 3.360147 2.074141 45 H 3.484463 3.837622 6.773773 2.732956 2.039984 46 H 4.214196 4.653058 5.476702 2.616749 5.173929 47 H 3.468751 4.393658 6.576748 3.938780 5.960585 48 H 4.611255 3.474217 4.883682 3.353688 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417736 6.414147 0.000000 9 N 9.165492 11.236743 7.634362 0.000000 10 C 1.321554 1.358127 5.708969 9.921126 0.000000 11 C 2.204493 1.320416 5.658982 11.327919 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468596 13 C 3.304725 4.413366 2.976946 10.026389 4.294692 14 C 4.604099 5.899600 2.479497 10.055601 5.724806 15 C 5.738562 6.934633 3.173091 10.363770 6.782665 16 C 4.688483 6.419891 1.304078 8.895239 5.961920 17 C 5.991106 8.019417 2.306489 7.761467 7.307834 18 C 5.207088 7.343691 1.378452 6.864029 6.510047 19 C 8.227829 10.359774 6.488552 1.162767 9.069298 20 C 5.596159 7.837643 2.462670 5.394483 6.811171 21 C 6.499746 8.758602 3.732138 4.832547 7.669974 22 C 7.229030 9.479578 4.877438 3.510003 8.287616 23 C 7.167913 9.369289 5.090805 2.592461 8.130453 24 C 6.354315 8.509339 4.251788 3.512688 7.318780 25 C 5.518134 7.705876 2.870716 4.835512 6.619463 26 C 4.054972 4.392931 4.434675 11.366157 4.686259 27 C 4.436861 4.494138 5.194005 11.538957 4.815090 28 C 5.530621 5.086080 6.543595 12.854693 5.677256 29 C 6.223340 5.561136 7.216238 13.942413 6.358476 30 C 5.958074 5.475207 6.695392 13.809970 6.260947 31 C 4.942618 4.912737 5.369343 12.587760 5.475545 32 H 2.100226 2.150186 6.322142 9.609787 1.081661 33 H 3.233278 2.147509 6.161342 12.277535 3.145338 34 H 3.209978 4.980028 1.939929 8.177895 4.338853 35 H 5.084203 6.145838 3.322882 10.951376 6.147523 36 H 6.857945 8.908110 3.349940 7.715719 8.158523 37 H 6.858385 9.077579 4.072207 5.636128 8.055242 38 H 8.055172 10.287816 5.836281 3.489896 9.081655 39 H 6.625101 8.659713 4.892243 3.495313 7.467237 40 H 5.117429 7.194223 2.523085 5.650477 6.195358 41 H 4.219154 4.538858 4.937983 10.732934 4.603412 42 H 7.173520 6.291066 8.289606 14.944962 7.188405 43 H 6.753627 6.154160 7.454869 14.720718 7.032633 44 H 3.256413 3.964564 4.097181 10.995532 4.117108 45 H 2.506693 4.183898 2.765159 9.239671 3.738896 46 H 5.634491 6.952892 2.992043 9.638410 6.658673 47 H 6.632909 7.925450 3.468254 10.536366 7.740586 48 H 6.093624 6.953548 4.180958 11.328237 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523559 1.504088 2.481461 17 C 7.208042 4.788172 4.820240 3.915466 4.674645 18 C 6.664434 4.388014 4.275552 3.671816 4.348051 19 C 10.364879 8.981362 8.941573 8.924029 9.262661 20 C 7.375881 5.370804 5.290337 4.935094 5.478705 21 C 8.362442 6.411659 6.534245 6.147627 6.770246 22 C 9.241422 7.494026 7.602546 7.346148 7.885108 23 C 9.245772 7.690048 7.640433 7.546367 7.933457 24 C 8.361193 6.846818 6.609644 6.600962 6.870128 25 C 7.385048 5.646678 5.353204 5.238649 5.560264 26 C 3.315798 2.517401 1.524938 2.537702 2.999467 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395226 4.725833 3.809248 4.771639 4.660698 29 C 4.718079 5.085877 4.353233 5.125937 5.099415 30 C 4.397949 4.398238 3.851348 4.424174 4.640334 31 C 3.703076 3.113825 2.564708 3.126884 3.618824 32 H 3.129604 4.454669 5.221575 6.626676 7.632716 33 H 1.081136 2.864008 3.581326 4.878673 5.915732 34 H 4.348774 2.649795 1.923949 2.490863 3.089805 35 H 4.926140 2.741781 2.169481 1.093748 2.155305 36 H 8.127566 5.746463 5.879524 4.951718 5.673795 37 H 8.603103 6.560152 6.823091 6.313133 7.049172 38 H 10.077542 8.354319 8.563905 8.277696 8.864933 39 H 8.611930 7.306354 6.952729 7.077462 7.211546 40 H 6.837051 5.160021 4.636971 4.613527 4.786581 41 H 3.993248 3.821019 2.723372 3.863665 3.820094 42 H 5.551331 6.133885 5.437070 6.177025 6.063777 43 H 5.053257 5.079350 4.700523 5.098659 5.352892 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727102 4.173356 46 H 6.063210 4.221515 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173011 1.093181 48 H 5.880297 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979345 4.407669 3.774771 2.452764 2.424660 23 C 6.328225 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761993 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381998 28 C 6.129811 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873343 8.218707 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616182 11.505551 7.773930 32 H 6.741482 7.896111 7.011031 8.851210 7.099625 33 H 5.736685 7.635831 7.223040 11.285570 8.081096 34 H 2.449662 4.201274 3.186523 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607065 2.939322 37 H 4.829298 2.743827 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673231 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780179 4.032261 2.685526 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628323 43 H 6.517759 8.777414 8.669672 13.640841 9.878353 44 H 3.392236 5.150878 5.019914 9.901029 6.141735 45 H 2.548462 3.918935 3.537070 8.146971 4.487898 46 H 2.767501 4.802518 4.192118 8.574513 5.087111 47 H 2.691468 4.483720 4.393810 9.427050 5.577738 48 H 3.436176 5.707924 5.404756 10.243017 6.527604 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043722 9.087557 9.047084 7.940004 6.727514 27 C 8.712143 9.622830 9.383106 8.163025 7.075894 28 C 10.095520 11.006737 10.743114 9.501272 8.438009 29 C 10.854726 11.865660 11.728578 10.541327 9.396704 30 C 10.334790 11.445406 11.470926 10.378080 9.144939 31 C 8.979940 10.114064 10.200405 9.159592 7.895198 32 H 7.863270 8.312578 8.054193 7.301160 6.793888 33 H 9.097785 10.059905 10.117586 9.212770 8.157671 34 H 5.122228 6.015252 5.862931 4.746655 3.557335 35 H 6.804017 8.074535 8.405271 7.547486 6.171947 36 H 2.933091 4.252955 5.274951 5.285584 4.288871 37 H 1.085241 2.133555 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061618 8.690715 7.419080 6.433232 42 H 11.932218 12.932246 12.766460 11.558680 10.435734 43 H 11.063347 12.226193 12.334886 11.287935 10.022123 44 H 7.104890 8.264773 8.581043 7.804165 6.566979 45 H 5.426123 6.531025 6.836352 6.118688 4.925848 46 H 6.444849 7.430743 7.308449 6.149014 4.919341 47 H 6.777248 7.931299 8.083838 7.115965 5.805069 48 H 7.833632 8.935935 8.936106 7.821994 6.540055 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661076 5.657071 6.495033 7.264900 7.268788 33 H 3.144004 3.636082 4.050618 4.069368 3.624404 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318026 9.605192 10.031165 9.213568 37 H 8.343076 9.152514 10.522660 11.167954 10.523643 38 H 10.065102 10.645767 12.031836 12.861314 12.395007 39 H 8.165890 8.204651 9.489156 10.621795 10.600091 40 H 5.909485 6.141808 7.481235 8.488877 8.328963 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918416 4.974910 4.042828 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323534 3.655211 4.737294 5.442471 5.225150 47 H 4.009437 4.729169 5.642462 5.963499 5.409581 48 H 2.667163 3.192813 3.930584 4.238963 3.851459 31 32 33 34 35 31 C 0.000000 32 H 6.517462 0.000000 33 H 3.127968 4.160725 0.000000 34 H 4.436906 4.969714 4.928101 0.000000 35 H 2.830111 7.123373 4.804308 3.491885 0.000000 36 H 7.853694 8.695370 8.562192 5.242909 5.204746 37 H 9.145778 8.313498 9.276246 5.649023 6.816191 38 H 11.047800 9.062153 10.901308 7.037894 8.943668 39 H 9.458350 7.363728 9.485224 5.033755 8.086506 40 H 7.138382 6.441047 7.567666 2.774499 5.629790 41 H 3.369232 5.303925 4.179190 3.168276 4.521699 42 H 3.390745 8.052864 4.836591 6.932970 6.062349 43 H 2.135914 8.060515 4.146359 6.558652 4.573264 44 H 2.800125 5.152982 2.699869 3.637907 2.572080 45 H 4.103610 4.586088 3.797626 2.551769 3.016627 46 H 4.248956 7.402227 6.237032 2.666745 3.062500 47 H 4.430939 8.585880 6.843245 3.901283 2.516595 48 H 3.068139 7.892707 5.739317 3.759886 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315597 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759575 4.299010 4.958040 2.474658 0.000000 41 H 8.217822 8.816827 10.106196 7.359036 5.454696 42 H 11.094025 12.251200 13.933166 11.597927 9.507677 43 H 9.722770 11.168824 13.144493 11.562322 9.247874 44 H 6.042560 7.113341 9.072060 8.320296 6.123839 45 H 4.824898 5.522082 7.348607 6.693091 4.614368 46 H 5.813774 6.882161 8.457145 6.374361 4.037606 47 H 5.374007 6.966387 8.862349 7.533007 5.145517 48 H 6.704007 8.113990 9.926097 8.087148 5.701069 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974724 4.522601 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496109 6.397852 6.060040 4.768066 4.402616 47 H 4.898592 6.877923 5.989143 4.920123 4.819585 48 H 3.556893 5.136206 4.548400 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301472 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716213018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000018 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2859. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1281 220. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000077 -0.000000778 -0.000000670 2 9 0.000000068 0.000000009 -0.000000009 3 9 0.000000747 0.000001225 0.000000505 4 8 0.000000159 0.000000306 0.000000138 5 7 -0.000000115 -0.000000423 0.000000357 6 7 -0.000000826 0.000000767 0.000000739 7 7 -0.000000151 0.000000154 0.000000684 8 7 0.000000053 -0.000000263 -0.000000245 9 7 -0.000000353 -0.000000387 -0.000000103 10 6 -0.000000533 0.000000471 0.000001155 11 6 -0.000000945 0.000000966 0.000001264 12 6 -0.000000228 0.000000038 0.000000119 13 6 0.000000082 -0.000000111 0.000000068 14 6 0.000000226 -0.000000096 -0.000000333 15 6 0.000000563 -0.000000002 -0.000000516 16 6 0.000000007 -0.000000418 -0.000000353 17 6 -0.000000191 -0.000000866 -0.000000583 18 6 -0.000000106 -0.000000573 -0.000000577 19 6 -0.000000221 -0.000000482 -0.000000075 20 6 -0.000000193 -0.000000518 -0.000000431 21 6 -0.000000389 -0.000000853 -0.000000275 22 6 -0.000000569 -0.000000696 -0.000000319 23 6 -0.000000237 -0.000000470 -0.000000261 24 6 0.000000017 -0.000000219 -0.000000177 25 6 0.000000014 -0.000000190 -0.000000285 26 6 0.000000192 0.000000391 0.000000136 27 6 0.000000455 0.000000704 0.000000272 28 6 0.000000673 0.000000903 0.000000287 29 6 0.000000549 0.000000839 0.000000323 30 6 0.000000369 0.000000539 0.000000157 31 6 0.000000219 0.000000241 0.000000094 32 1 -0.000000679 0.000000541 0.000001123 33 1 -0.000000415 0.000000431 0.000000705 34 1 0.000000104 0.000000178 -0.000000013 35 1 0.000000158 -0.000000232 -0.000000360 36 1 -0.000000386 -0.000001067 -0.000000749 37 1 -0.000000549 -0.000001062 -0.000000496 38 1 -0.000000628 -0.000000977 -0.000000386 39 1 0.000000120 0.000000037 -0.000000094 40 1 0.000000201 -0.000000053 -0.000000175 41 1 0.000000477 0.000000757 0.000000306 42 1 0.000000680 0.000001026 0.000000367 43 1 0.000000344 0.000000450 0.000000119 44 1 -0.000000362 -0.000000122 0.000000188 45 1 -0.000000379 -0.000000243 0.000000052 46 1 0.000000671 0.000000139 -0.000000447 47 1 0.000000675 -0.000000185 -0.000000759 48 1 0.000000708 0.000000173 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000067 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -3.64D-11 DEPred=-2.53D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.18908678D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Quartic linear search produced a step of -0.18840. Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.56213 0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 -0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 -0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 -0.00000 0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -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 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.128670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962496 7.976574 6.690079 2 9 0 -2.017277 10.804796 2.789887 3 9 0 2.371026 9.380288 -0.060152 4 8 0 1.086119 8.435276 4.457246 5 7 0 1.114026 11.201027 5.099609 6 7 0 2.097948 10.929563 5.983423 7 7 0 2.721396 12.601940 4.591099 8 7 0 -0.484285 7.381150 6.490648 9 7 0 3.759676 4.203419 11.983764 10 6 0 3.035308 11.794306 5.636897 11 6 0 1.504515 12.195418 4.278948 12 6 0 -0.112849 10.439031 5.104452 13 6 0 -0.055267 9.197291 4.171212 14 6 0 -1.348765 8.336824 4.372331 15 6 0 -1.355666 7.109362 3.451680 16 6 0 -1.468502 7.891449 5.803967 17 6 0 -2.181125 7.280784 8.049671 18 6 0 -0.860603 7.035204 7.770818 19 6 0 2.978819 4.687686 11.271180 20 6 0 0.126611 6.441832 8.683644 21 6 0 -0.106608 6.377084 10.065290 22 6 0 0.822436 5.801275 10.916242 23 6 0 2.016664 5.281554 10.396190 24 6 0 2.265136 5.349527 9.018672 25 6 0 1.326778 5.924705 8.175829 26 6 0 0.059181 9.650890 2.719803 27 6 0 1.176795 9.302227 1.959868 28 6 0 1.284521 9.731908 0.645659 29 6 0 0.311478 10.509843 0.036802 30 6 0 -0.808045 10.865455 0.782490 31 6 0 -0.913191 10.435048 2.095243 32 1 0 3.978290 11.847505 6.164104 33 1 0 0.877774 12.587155 3.489902 34 1 0 0.930486 8.013150 5.323461 35 1 0 -2.212012 8.965293 4.135442 36 1 0 -2.731215 7.072883 8.956084 37 1 0 -1.014752 6.796967 10.485669 38 1 0 0.635318 5.758334 11.983838 39 1 0 3.189794 4.949155 8.616818 40 1 0 1.514895 5.971626 7.109105 41 1 0 1.957092 8.698103 2.405432 42 1 0 0.430835 10.827310 -0.992940 43 1 0 -1.601441 11.471644 0.359181 44 1 0 -0.937915 11.093205 4.816809 45 1 0 -0.267777 10.114795 6.135106 46 1 0 -0.468115 6.498713 3.631742 47 1 0 -2.243959 6.499155 3.635054 48 1 0 -1.360409 7.415284 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909560 0.000000 3 F 8.716793 5.423020 0.000000 4 O 4.646207 4.245678 4.790711 0.000000 5 N 5.435506 3.911122 5.614113 2.839505 0.000000 6 N 5.901491 5.210501 6.244968 3.094266 1.350156 7 N 7.622752 5.378579 5.668856 4.478072 2.191980 8 N 2.556528 5.269445 7.420400 2.777062 4.368186 9 N 9.351331 12.707428 13.182724 9.039081 10.166492 10 C 7.187345 5.883300 6.222951 4.058818 2.081342 11 C 6.600483 4.068679 5.244385 3.787547 1.347138 12 C 4.086367 3.019576 5.827838 2.423105 1.444259 13 C 4.035694 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006979 5.879843 2.438352 3.846808 15 C 3.717685 3.812078 5.601634 2.954915 5.055370 16 C 1.739097 4.227698 7.165648 2.938621 4.256627 17 C 1.715562 6.333311 9.534108 4.991318 5.910092 18 C 2.544037 6.352746 8.790161 4.090194 5.328095 19 C 8.191611 11.589320 12.279617 8.003526 9.164570 20 C 3.984007 7.639900 9.493465 4.770421 6.039059 21 C 4.701756 8.728504 10.848155 6.091708 7.029819 22 C 6.076025 9.956748 11.648548 6.980409 7.942012 23 C 6.766862 10.229112 11.236560 6.788441 7.994290 24 C 6.296972 9.321845 9.933946 5.631921 7.136117 25 C 4.981515 8.000398 8.992380 4.493189 6.111298 26 C 5.262790 2.376571 3.625742 2.356062 3.029702 27 C 6.423860 3.626120 2.347927 2.645132 3.669789 28 C 7.592981 4.080524 1.342497 4.030982 4.693085 29 C 7.835971 3.617952 2.350964 4.944110 5.172411 30 C 6.920036 2.344263 3.608636 4.795567 4.737561 31 C 5.599667 1.355821 4.067471 3.684480 3.704396 32 H 7.964626 6.958406 6.885624 4.787622 3.123314 33 H 6.800461 3.471044 5.011654 4.268169 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200993 35 H 2.840240 2.287402 6.227315 3.355912 4.121971 36 H 2.450495 7.242849 10.613646 6.055386 6.833729 37 H 4.426250 8.734576 11.373275 6.590873 7.275788 38 H 6.774123 10.818122 12.696020 8.001176 8.788895 39 H 7.122377 9.765001 9.777275 5.820697 7.467628 40 H 4.923660 7.381831 7.984371 3.644966 5.616530 41 H 6.563623 4.514596 2.591490 2.244463 3.772794 42 H 8.869621 4.505946 2.593898 5.987968 6.142114 43 H 7.358550 2.554592 4.508891 5.765124 5.469795 44 H 4.161906 2.314436 6.137419 3.360147 2.074141 45 H 3.484465 3.837622 6.773773 2.732954 2.039984 46 H 4.214195 4.653061 5.476703 2.616749 5.173930 47 H 3.468752 4.393659 6.576744 3.938780 5.960586 48 H 4.611256 3.474221 4.883677 3.353685 5.265758 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417741 6.414150 0.000000 9 N 9.165502 11.236755 7.634362 0.000000 10 C 1.321554 1.358127 5.708973 9.921138 0.000000 11 C 2.204493 1.320416 5.658986 11.327929 2.085245 12 C 2.429163 3.602034 3.377891 10.060031 3.468597 13 C 3.304726 4.413366 2.976946 10.026390 4.294692 14 C 4.604100 5.899600 2.479497 10.055601 5.724806 15 C 5.738563 6.934632 3.173090 10.363767 6.782664 16 C 4.688487 6.419892 1.304078 8.895240 5.961922 17 C 5.991113 8.019422 2.306489 7.761467 7.307841 18 C 5.207095 7.343696 1.378451 6.864029 6.510054 19 C 8.227839 10.359786 6.488553 1.162767 9.069310 20 C 5.596167 7.837650 2.462670 5.394483 6.811180 21 C 6.499751 8.758607 3.732137 4.832547 7.669980 22 C 7.229036 9.479584 4.877438 3.510003 8.287623 23 C 7.167923 9.369300 5.090806 2.592461 8.130464 24 C 6.354328 8.509352 4.251789 3.512689 7.318794 25 C 5.518147 7.705888 2.870717 4.835512 6.619477 26 C 4.054971 4.392929 4.434675 11.366158 4.686257 27 C 4.436861 4.494137 5.194005 11.538960 4.815088 28 C 5.530621 5.086078 6.543595 12.854695 5.677253 29 C 6.223338 5.561132 7.216238 13.942415 6.358472 30 C 5.958071 5.475202 6.695392 13.809972 6.260943 31 C 4.942616 4.912732 5.369343 12.587761 5.475541 32 H 2.100226 2.150186 6.322146 9.609801 1.081661 33 H 3.233278 2.147509 6.161345 12.277543 3.145338 34 H 3.209982 4.980031 1.939929 8.177896 4.338855 35 H 5.084205 6.145838 3.322883 10.951377 6.147524 36 H 6.857952 8.908116 3.349940 7.715719 8.158531 37 H 6.858387 9.077581 4.072206 5.636128 8.055245 38 H 8.055177 10.287821 5.836281 3.489896 9.081661 39 H 6.625116 8.659730 4.892244 3.495313 7.467254 40 H 5.117446 7.194238 2.523086 5.650477 6.195374 41 H 4.219156 4.538859 4.937983 10.732936 4.603411 42 H 7.173518 6.291062 8.289606 14.944964 7.188401 43 H 6.753624 6.154155 7.454869 14.720720 7.032628 44 H 3.256413 3.964565 4.097179 10.995533 4.117109 45 H 2.506693 4.183898 2.765159 9.239672 3.738896 46 H 5.634493 6.952893 2.992040 9.638405 6.658673 47 H 6.632911 7.925450 3.468254 10.536365 7.740586 48 H 6.093624 6.953545 4.180956 11.328233 6.997032 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381315 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893468 3.919559 2.562852 1.534375 0.000000 16 C 5.448730 2.969393 2.523558 1.504088 2.481460 17 C 7.208045 4.788173 4.820240 3.915466 4.674643 18 C 6.664439 4.388016 4.275552 3.671816 4.348049 19 C 10.364889 8.981365 8.941575 8.924030 9.262658 20 C 7.375887 5.370806 5.290338 4.935093 5.478702 21 C 8.362444 6.411658 6.534245 6.147627 6.770244 22 C 9.241426 7.494027 7.602546 7.346148 7.885106 23 C 9.245781 7.690051 7.640435 7.546367 7.933454 24 C 8.361205 6.846823 6.609646 6.600963 6.870125 25 C 7.385060 5.646683 5.353207 5.238649 5.560261 26 C 3.315802 2.517401 1.524938 2.537701 2.999467 27 C 3.722376 3.583840 2.533580 3.623593 3.667086 28 C 4.395232 4.725833 3.809248 4.771638 4.660696 29 C 4.718082 5.085877 4.353233 5.125936 5.099415 30 C 4.397949 4.398238 3.851348 4.424173 4.640334 31 C 3.703076 3.113825 2.564708 3.126883 3.618825 32 H 3.129604 4.454669 5.221574 6.626677 7.632714 33 H 1.081136 2.864008 3.581331 4.878675 5.915736 34 H 4.348779 2.649795 1.923948 2.490863 3.089804 35 H 4.926141 2.741782 2.169481 1.093748 2.155305 36 H 8.127568 5.746465 5.879524 4.951718 5.673793 37 H 8.603102 6.560149 6.823089 6.313132 7.049171 38 H 10.077544 8.354318 8.563904 8.277695 8.864931 39 H 8.611945 7.306360 6.952732 7.077463 7.211542 40 H 6.837067 5.160029 4.636975 4.613528 4.786577 41 H 3.993257 3.821020 2.723372 3.863664 3.820091 42 H 5.551334 6.133885 5.437069 6.177024 6.063776 43 H 5.053255 5.079350 4.700523 5.098658 5.352893 44 H 2.733062 1.091520 2.188688 2.822055 4.231915 45 H 3.303836 1.091503 2.178040 2.727103 4.173357 46 H 6.063216 4.221516 2.782767 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829614 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030349 2.503244 3.718615 1.402686 22 C 5.979345 4.407670 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943476 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761993 10.309399 6.772739 27 C 4.874935 7.242068 6.561823 10.547123 7.381999 28 C 6.129810 8.534524 7.914648 11.883455 8.762109 29 C 6.579096 8.991438 8.559316 12.931491 9.557759 30 C 5.873343 8.218707 7.969336 12.748246 9.103310 31 C 4.531325 6.856548 6.616181 11.505552 7.773930 32 H 6.741485 7.896119 7.011038 8.851224 7.099635 33 H 5.736686 7.635832 7.223044 11.285579 8.081101 34 H 2.449662 4.201274 3.186524 7.115457 3.795535 35 H 2.118945 4.261422 4.332148 9.806192 5.702908 36 H 3.492897 1.080466 2.214828 6.607066 2.939322 37 H 4.829297 2.743828 2.729641 4.584180 2.162435 38 H 6.867826 5.072265 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780180 4.032260 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784112 6.917902 42 H 7.643606 10.058280 9.635940 13.949761 10.628323 43 H 6.517758 8.777413 8.669671 13.640843 9.878353 44 H 3.392234 5.150876 5.019912 9.901030 6.141734 45 H 2.548463 3.918938 3.537072 8.146972 4.487900 46 H 2.767499 4.802514 4.192114 8.574508 5.087106 47 H 2.691468 4.483719 4.393809 9.427049 5.577737 48 H 3.436175 5.707923 5.404754 10.243013 6.527601 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043722 9.087557 9.047085 7.940007 6.727516 27 C 8.712143 9.622830 9.383108 8.163028 7.075897 28 C 10.095520 11.006737 10.743116 9.501274 8.438012 29 C 10.854725 11.865660 11.728579 10.541329 9.396706 30 C 10.334789 11.445406 11.470927 10.378083 9.144941 31 C 8.979939 10.114063 10.200406 9.159594 7.895200 32 H 7.863278 8.312588 8.054207 7.301176 6.793903 33 H 9.097786 10.059908 10.117593 9.212781 8.157681 34 H 5.122227 6.015252 5.862932 4.746658 3.557338 35 H 6.804017 8.074536 8.405272 7.547487 6.171948 36 H 2.933093 4.252956 5.274951 5.285584 4.288871 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061619 8.690717 7.419083 6.433235 42 H 11.932217 12.932246 12.766462 11.558683 10.435736 43 H 11.063346 12.226193 12.334887 11.287937 10.022125 44 H 7.104887 8.264771 8.581044 7.804168 6.566982 45 H 5.426122 6.531024 6.836353 6.118691 4.925851 46 H 6.444844 7.430739 7.308444 6.149009 4.919335 47 H 6.777249 7.931299 8.083837 7.115963 5.805066 48 H 7.833629 8.935932 8.936102 7.821990 6.540051 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661072 5.657067 6.495027 7.264894 7.268782 33 H 3.144010 3.636093 4.050629 4.069376 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762678 4.041120 4.999202 5.054946 4.101710 36 H 7.302303 8.318025 9.605192 10.031164 9.213568 37 H 8.343074 9.152513 10.522658 11.167952 10.523641 38 H 10.065101 10.645766 12.031835 12.861313 12.395006 39 H 8.165894 8.204655 9.489160 10.621799 10.600095 40 H 5.909489 6.141812 7.481239 8.488881 8.328966 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733478 3.980164 4.918418 4.974913 4.042829 45 H 3.462138 4.492178 5.717540 6.138478 5.431932 46 H 3.323536 3.655213 4.737296 5.442473 5.225153 47 H 4.009436 4.729167 5.642459 5.963497 5.409580 48 H 2.667162 3.192809 3.930580 4.238961 3.851460 31 32 33 34 35 31 C 0.000000 32 H 6.517458 0.000000 33 H 3.127970 4.160726 0.000000 34 H 4.436906 4.969715 4.928108 0.000000 35 H 2.830110 7.123373 4.804309 3.491885 0.000000 36 H 7.853694 8.695379 8.562193 5.242910 5.204746 37 H 9.145775 8.313503 9.276244 5.649022 6.816191 38 H 11.047798 9.062162 10.901309 7.037893 8.943668 39 H 9.458353 7.363746 9.485238 5.033759 8.086507 40 H 7.138386 6.441064 7.567680 2.774505 5.629792 41 H 3.369232 5.303922 4.179202 3.168276 4.521698 42 H 3.390745 8.052857 4.836598 6.932970 6.062347 43 H 2.135914 8.060509 4.146359 6.558652 4.573263 44 H 2.800126 5.152984 2.699869 3.637906 2.572080 45 H 4.103610 4.586089 3.797625 2.551767 3.016631 46 H 4.248959 7.402226 6.237040 2.666743 3.062500 47 H 4.430939 8.585880 6.843248 3.901282 2.516594 48 H 3.068140 7.892702 5.739322 3.759883 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315600 0.000000 38 H 4.714750 2.458861 0.000000 39 H 6.299497 4.958349 4.303132 0.000000 40 H 4.759574 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816825 10.106195 7.359040 5.454700 42 H 11.094024 12.251198 13.933166 11.597931 9.507681 43 H 9.722769 11.168822 13.144491 11.562325 9.247877 44 H 6.042559 7.113336 9.072057 8.320300 6.123845 45 H 4.824901 5.522079 7.348605 6.693095 4.614374 46 H 5.813769 6.882157 8.457141 6.374355 4.037599 47 H 5.374006 6.966388 8.862350 7.533003 5.145513 48 H 6.704006 8.113989 9.926095 8.087143 5.701065 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464562 5.974727 4.522602 0.000000 45 H 4.568099 7.197554 6.081202 1.773211 0.000000 46 H 3.496109 6.397855 6.060043 4.768066 4.402615 47 H 4.898589 6.877920 5.989142 4.920122 4.819586 48 H 3.556887 5.136204 4.548402 4.419697 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722043 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2713554445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000000836 -0.000000695 2 9 0.000000004 0.000000006 -0.000000037 3 9 0.000000725 0.000001248 0.000000518 4 8 0.000000107 0.000000307 0.000000164 5 7 -0.000000253 0.000000189 0.000001104 6 7 -0.000000612 0.000000228 0.000000211 7 7 -0.000000472 0.000000932 0.000001154 8 7 -0.000000107 -0.000000291 -0.000000408 9 7 -0.000000395 -0.000000376 -0.000000143 10 6 -0.000000802 0.000000217 0.000001194 11 6 -0.000000511 -0.000000028 0.000000431 12 6 -0.000000225 0.000000180 0.000000348 13 6 0.000000190 0.000000059 0.000000024 14 6 0.000000245 -0.000000126 -0.000000269 15 6 0.000000573 -0.000000007 -0.000000526 16 6 0.000000210 -0.000000486 -0.000000229 17 6 -0.000000247 -0.000000808 -0.000000461 18 6 -0.000000073 -0.000000492 -0.000000743 19 6 -0.000000449 -0.000000308 -0.000000291 20 6 -0.000000190 -0.000000528 -0.000000321 21 6 -0.000000368 -0.000000948 -0.000000203 22 6 -0.000000267 -0.000000829 -0.000000452 23 6 -0.000000222 -0.000000501 -0.000000166 24 6 -0.000000044 -0.000000242 0.000000115 25 6 0.000000146 -0.000000185 -0.000000284 26 6 0.000000251 0.000000343 0.000000155 27 6 0.000000476 0.000000674 0.000000247 28 6 0.000000679 0.000000890 0.000000282 29 6 0.000000554 0.000000852 0.000000318 30 6 0.000000379 0.000000529 0.000000132 31 6 0.000000227 0.000000313 0.000000063 32 1 -0.000000690 0.000000589 0.000001131 33 1 -0.000000414 0.000000453 0.000000619 34 1 0.000000146 0.000000171 -0.000000025 35 1 0.000000182 -0.000000209 -0.000000334 36 1 -0.000000370 -0.000001074 -0.000000701 37 1 -0.000000588 -0.000001023 -0.000000525 38 1 -0.000000628 -0.000000955 -0.000000455 39 1 0.000000055 0.000000059 -0.000000089 40 1 0.000000161 -0.000000037 -0.000000211 41 1 0.000000481 0.000000774 0.000000308 42 1 0.000000682 0.000001023 0.000000380 43 1 0.000000339 0.000000447 0.000000125 44 1 -0.000000328 -0.000000096 0.000000156 45 1 -0.000000437 -0.000000250 0.000000072 46 1 0.000000655 0.000000164 -0.000000468 47 1 0.000000671 -0.000000182 -0.000000742 48 1 0.000000704 0.000000173 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000496 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 0.000000066 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= 1.46D-11 DEPred=-5.13D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.57954678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55142 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 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2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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D29 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D30 0.90231 -0.00000 0.00000 -0.00002 -0.00002 0.90229 D31 3.01947 -0.00000 0.00000 -0.00002 -0.00002 3.01945 D32 -1.15005 -0.00000 0.00000 -0.00002 -0.00002 -1.15007 D33 3.03501 -0.00000 0.00000 -0.00002 -0.00002 3.03499 D34 -1.13101 -0.00000 0.00000 -0.00002 -0.00002 -1.13103 D35 0.98265 -0.00000 0.00000 -0.00002 -0.00002 0.98263 D36 -1.16068 -0.00000 0.00000 -0.00002 -0.00002 -1.16070 D37 0.95648 -0.00000 0.00000 -0.00002 -0.00002 0.95646 D38 3.07014 -0.00000 0.00000 -0.00002 -0.00002 3.07013 D39 -1.04761 -0.00000 0.00000 -0.00001 -0.00001 -1.04762 D40 1.08222 -0.00000 0.00000 -0.00001 -0.00001 1.08221 D41 -3.13730 -0.00000 0.00000 -0.00001 -0.00001 -3.13731 D42 3.12205 -0.00000 0.00000 -0.00001 -0.00001 3.12204 D43 -1.03131 -0.00000 0.00000 -0.00001 -0.00001 -1.03131 D44 1.03236 -0.00000 0.00000 -0.00001 -0.00001 1.03235 D45 1.01548 -0.00000 0.00000 -0.00001 -0.00001 1.01547 D46 -3.13788 -0.00000 0.00000 -0.00001 -0.00001 -3.13788 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0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01268 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.120579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976557 6.690076 2 9 0 -2.017280 10.804805 2.789884 3 9 0 2.371012 9.380271 -0.060160 4 8 0 1.086107 8.435271 4.457241 5 7 0 1.114042 11.201007 5.099617 6 7 0 2.097940 10.929536 5.983454 7 7 0 2.721447 12.601885 4.591123 8 7 0 -0.484290 7.381161 6.490649 9 7 0 3.759701 4.203466 11.983761 10 6 0 3.035322 11.794260 5.636940 11 6 0 1.504567 12.195378 4.278948 12 6 0 -0.112847 10.439035 5.104446 13 6 0 -0.055275 9.197291 4.171208 14 6 0 -1.348777 8.336834 4.372332 15 6 0 -1.355695 7.109375 3.451677 16 6 0 -1.468511 7.891453 5.803968 17 6 0 -2.181133 7.280770 8.049667 18 6 0 -0.860608 7.035205 7.770816 19 6 0 2.978840 4.687725 11.271176 20 6 0 0.126611 6.441841 8.683642 21 6 0 -0.106632 6.377036 10.065281 22 6 0 0.822418 5.801237 10.916232 23 6 0 2.016678 5.281582 10.396187 24 6 0 2.265174 5.349610 9.018676 25 6 0 1.326810 5.924779 8.175834 26 6 0 0.059172 9.650887 2.719798 27 6 0 1.176783 9.302218 1.959862 28 6 0 1.284509 9.731897 0.645652 29 6 0 0.311470 10.509837 0.036796 30 6 0 -0.808050 10.865455 0.782485 31 6 0 -0.913197 10.435050 2.095238 32 1 0 3.978293 11.847450 6.164167 33 1 0 0.877851 12.587115 3.489883 34 1 0 0.930475 8.013151 5.323459 35 1 0 -2.212021 8.965311 4.135451 36 1 0 -2.731223 7.072862 8.956078 37 1 0 -1.014802 6.796865 10.485657 38 1 0 0.635280 5.758252 11.983823 39 1 0 3.189856 4.949290 8.616827 40 1 0 1.514947 5.971741 7.109116 41 1 0 1.957078 8.698090 2.405425 42 1 0 0.430827 10.827303 -0.992947 43 1 0 -1.601444 11.471648 0.359176 44 1 0 -0.937898 11.093223 4.816791 45 1 0 -0.267794 10.114803 6.135098 46 1 0 -0.468145 6.498721 3.631727 47 1 0 -2.243990 6.499172 3.635058 48 1 0 -1.360448 7.415300 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646209 4.245678 4.790712 0.000000 5 N 5.435522 3.911140 5.614120 2.839494 0.000000 6 N 5.901486 5.210516 6.245003 3.094268 1.350156 7 N 7.622769 5.378614 5.668866 4.478051 2.191980 8 N 2.556527 5.269445 7.420397 2.777056 4.368164 9 N 9.351332 12.707421 13.182708 9.039069 10.166441 10 C 7.187344 5.883327 6.222989 4.058810 2.081342 11 C 6.600511 4.068711 5.244370 3.787520 1.347138 12 C 4.086390 3.019577 5.827837 2.423105 1.444258 13 C 4.035702 2.888186 4.881068 1.401871 2.498824 14 C 2.847080 3.006978 5.879845 2.438352 3.846805 15 C 3.717671 3.812069 5.601635 2.954921 5.055369 16 C 1.739097 4.227702 7.165648 2.938620 4.256623 17 C 1.715562 6.333323 9.534108 4.991318 5.910096 18 C 2.544037 6.352751 8.790158 4.090191 5.328082 19 C 8.191612 11.589314 12.279602 8.003515 9.164522 20 C 3.984007 7.639902 9.493459 4.770415 6.039033 21 C 4.701755 8.728523 10.848165 6.091721 7.029834 22 C 6.076025 9.956761 11.648554 6.980417 7.942013 23 C 6.766863 10.229108 11.236547 6.788431 7.994248 24 C 6.296975 9.321824 9.933917 5.631891 7.136034 25 C 4.981518 8.000378 8.992352 4.493155 6.111217 26 C 5.262798 2.376571 3.625742 2.356062 3.029712 27 C 6.423864 3.626120 2.347927 2.645132 3.669795 28 C 7.592986 4.080524 1.342497 4.030982 4.693096 29 C 7.835979 3.617952 2.350964 4.944110 5.172426 30 C 6.920047 2.344263 3.608636 4.795567 4.737579 31 C 5.599678 1.355821 4.067471 3.684480 3.704413 32 H 7.964616 6.958433 6.885679 4.787620 3.123314 33 H 6.800503 3.471082 5.011605 4.268134 2.137364 34 H 4.126051 4.785561 5.738251 0.976084 3.200973 35 H 2.840242 2.287403 6.227321 3.355911 4.121971 36 H 2.450494 7.242862 10.613646 6.055387 6.833735 37 H 4.426247 8.734613 11.373301 6.590903 7.275842 38 H 6.774120 10.818146 12.696035 8.001194 8.788919 39 H 7.122380 9.764967 9.777229 5.820651 7.467512 40 H 4.923665 7.381794 7.984325 3.644903 5.616408 41 H 6.563625 4.514596 2.591491 2.244462 3.772794 42 H 8.869629 4.505946 2.593898 5.987967 6.142130 43 H 7.358563 2.554592 4.508891 5.765124 5.469815 44 H 4.161952 2.314433 6.137405 3.360146 2.074142 45 H 3.484477 3.837611 6.773777 2.732962 2.039983 46 H 4.214184 4.653050 5.476694 2.616753 5.173926 47 H 3.468728 4.393654 6.576748 3.938783 5.960584 48 H 4.611242 3.474206 4.883685 3.353696 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417706 6.414118 0.000000 9 N 9.165432 11.236659 7.634362 0.000000 10 C 1.321554 1.358127 5.708935 9.921039 0.000000 11 C 2.204493 1.320416 5.658962 11.327860 2.085245 12 C 2.429162 3.602034 3.377887 10.060016 3.468596 13 C 3.304731 4.413363 2.976943 10.026381 4.294696 14 C 4.604094 5.899598 2.479498 10.055601 5.724802 15 C 5.738564 6.934630 3.173100 10.363784 6.782666 16 C 4.688468 6.419884 1.304078 8.895239 5.961905 17 C 5.991093 8.019419 2.306489 7.761469 7.307821 18 C 5.207061 7.343670 1.378451 6.864030 6.510016 19 C 8.227770 10.359696 6.488552 1.162767 9.069215 20 C 5.596120 7.837603 2.462669 5.394483 6.811122 21 C 6.499746 8.758606 3.732142 4.832546 7.669967 22 C 7.229018 9.479563 4.877441 3.510003 8.287593 23 C 7.167859 9.369221 5.090806 2.592461 8.130378 24 C 6.354220 8.509225 4.251785 3.512688 7.318660 25 C 5.518041 7.705772 2.870711 4.835512 6.619352 26 C 4.054993 4.392943 4.434673 11.366147 4.686281 27 C 4.436890 4.494144 5.194002 11.538946 4.815116 28 C 5.530655 5.086096 6.543592 12.854681 5.677292 29 C 6.223373 5.561165 7.216236 13.942402 6.358516 30 C 5.958101 5.475241 6.695391 13.809961 6.260984 31 C 4.942639 4.912764 5.369342 12.587751 5.475573 32 H 2.100226 2.150186 6.322102 9.609680 1.081661 33 H 3.233278 2.147509 6.161330 12.277483 3.145339 34 H 3.209965 4.979998 1.939923 8.177887 4.338829 35 H 5.084197 6.145845 3.322881 10.951374 6.147522 36 H 6.857933 8.908116 3.349940 7.715724 8.158513 37 H 6.858423 9.077629 4.072215 5.636126 8.055279 38 H 8.055183 10.287829 5.836286 3.489895 9.081659 39 H 6.624974 8.659556 4.892237 3.495314 7.467076 40 H 5.117297 7.194077 2.523076 5.650476 6.195206 41 H 4.219181 4.538850 4.937978 10.732921 4.603430 42 H 7.173554 6.291098 8.289604 14.944950 7.188448 43 H 6.753653 6.154201 7.454869 14.720710 7.032671 44 H 3.256410 3.964567 4.097190 10.995528 4.117108 45 H 2.506687 4.183897 2.765155 9.239668 3.738892 46 H 5.634495 6.952881 2.992055 9.638430 6.658671 47 H 6.632907 7.925449 3.468263 10.536385 7.740583 48 H 6.093635 6.953553 4.180966 11.328253 6.997046 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969398 2.523560 1.504088 2.481460 17 C 7.208056 4.788191 4.820246 3.915466 4.674637 18 C 6.664426 4.388022 4.275553 3.671816 4.348053 19 C 10.364825 8.981351 8.941565 8.924030 9.262675 20 C 7.375858 5.370805 5.290335 4.935094 5.478712 21 C 8.362458 6.411689 6.534261 6.147633 6.770246 22 C 9.241423 7.494048 7.602557 7.346153 7.885111 23 C 9.245726 7.690041 7.640427 7.546368 7.933469 24 C 8.361105 6.846783 6.609621 6.600959 6.870149 25 C 7.384967 5.646641 5.353179 5.238645 5.560284 26 C 3.315803 2.517401 1.524938 2.537701 2.999464 27 C 3.722362 3.583840 2.533580 3.623594 3.667086 28 C 4.395225 4.725832 3.809248 4.771640 4.660695 29 C 4.718091 5.085875 4.353233 5.125938 5.099411 30 C 4.397971 4.398237 3.851349 4.424174 4.640328 31 C 3.703097 3.113824 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221580 6.626672 7.632718 33 H 1.081136 2.864009 3.581318 4.878677 5.915727 34 H 4.348748 2.649793 1.923948 2.490864 3.089814 35 H 4.926149 2.741777 2.169481 1.093748 2.155305 36 H 8.127584 5.746484 5.879531 4.951718 5.673785 37 H 8.603162 6.560210 6.823123 6.313144 7.049166 38 H 10.077566 8.354355 8.563925 8.277702 8.864932 39 H 8.611805 7.306297 6.952691 7.077456 7.211572 40 H 6.836930 5.159954 4.636925 4.613519 4.786611 41 H 3.993229 3.821020 2.723372 3.863665 3.820095 42 H 5.551344 6.133883 5.437070 6.177026 6.063772 43 H 5.053286 5.079349 4.700524 5.098659 5.352886 44 H 2.733067 1.091520 2.188689 2.822065 4.231919 45 H 3.303838 1.091503 2.178040 2.727095 4.173353 46 H 6.063200 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723025 3.030345 2.503245 3.718614 1.402686 22 C 5.979348 4.407667 3.774771 2.452763 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720302 1.402033 26 C 3.865427 6.248514 5.761993 10.309389 6.772736 27 C 4.874935 7.242070 6.561821 10.547110 7.381994 28 C 6.129811 8.534526 7.914647 11.883442 8.762105 29 C 6.579098 8.991443 8.559316 12.931479 9.557756 30 C 5.873346 8.218714 7.969338 12.748237 9.103309 31 C 4.531328 6.856557 6.616184 11.505544 7.773929 32 H 6.741463 7.896088 7.010990 8.851108 7.099565 33 H 5.736693 7.635857 7.223042 11.285524 8.081082 34 H 2.449660 4.201273 3.186520 7.115448 3.795529 35 H 2.118944 4.261422 4.332147 9.806189 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743818 2.729642 4.584178 2.162436 38 H 6.867830 5.072260 4.649486 2.673231 3.408406 39 H 6.186185 5.882601 4.633901 2.675540 3.408173 40 H 3.780175 4.032269 2.685528 4.595044 2.151186 41 H 4.892383 7.140802 6.284262 9.784098 6.917895 42 H 7.643608 10.058285 9.635940 13.949749 10.628320 43 H 6.517762 8.777423 8.669675 13.640834 9.878353 44 H 3.392256 5.150914 5.019935 9.901027 6.141748 45 H 2.548461 3.918952 3.537079 8.146969 4.487904 46 H 2.767502 4.802512 4.192123 8.574532 5.087122 47 H 2.691465 4.483706 4.393810 9.427067 5.577744 48 H 3.436175 5.707917 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087567 9.047077 7.939981 6.727490 27 C 8.712156 9.622837 9.383097 8.163000 7.075869 28 C 10.095532 11.006745 10.743105 9.501246 8.437985 29 C 10.854739 11.865669 11.728570 10.541303 9.396681 30 C 10.334805 11.445417 11.470920 10.378059 9.144918 31 C 8.979956 10.114075 10.200399 9.159571 7.895177 32 H 7.863252 8.312542 8.054102 7.301022 6.793763 33 H 9.097810 10.059914 10.117548 9.212693 8.157600 34 H 5.122239 6.015259 5.862923 4.746630 3.557306 35 H 6.804022 8.074538 8.405270 7.547480 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873606 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148719 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265566 9.061624 8.690705 7.419052 6.433204 42 H 11.932231 12.932255 12.766452 11.558657 10.435712 43 H 11.063363 12.226205 12.334882 11.287915 10.022104 44 H 7.104933 8.264805 8.581046 7.804140 6.566954 45 H 5.426160 6.531053 6.836352 6.118661 4.925816 46 H 6.444851 7.430750 7.308467 6.149042 4.919368 47 H 6.777240 7.931296 8.083853 7.115996 5.805100 48 H 7.833634 8.935940 8.936119 7.822014 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661101 5.657106 6.495078 7.264948 7.268830 33 H 3.143994 3.636052 4.050592 4.069359 3.624414 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762681 4.041125 4.999208 5.054952 4.101715 36 H 7.302308 8.318028 9.605194 10.031170 9.213576 37 H 8.343107 9.152542 10.522687 11.167983 10.523674 38 H 10.065121 10.645784 12.031852 12.861332 12.395027 39 H 8.165852 8.204610 9.489115 10.621757 10.600056 40 H 5.909442 6.141762 7.481192 8.488838 8.328926 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733470 3.980153 4.918405 4.974898 4.042817 45 H 3.462138 4.492182 5.717542 6.138476 5.431927 46 H 3.323527 3.655204 4.737285 5.442461 5.225140 47 H 4.009435 4.729169 5.642461 5.963497 5.409578 48 H 2.667161 3.192815 3.930584 4.238959 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517494 0.000000 33 H 3.127982 4.160726 0.000000 34 H 4.436906 4.969692 4.928075 0.000000 35 H 2.830114 7.123370 4.804324 3.491884 0.000000 36 H 7.853703 8.695347 8.562225 5.242909 5.204746 37 H 9.145810 8.313524 9.276313 5.649048 6.816202 38 H 11.047820 9.062145 10.901341 7.037908 8.943673 39 H 9.458315 7.363544 9.485109 5.033718 8.086496 40 H 7.138345 6.440882 7.567557 2.774442 5.629780 41 H 3.369232 5.303954 4.179151 3.168277 4.521701 42 H 3.390745 8.052918 4.836582 6.932971 6.062353 43 H 2.135915 8.060558 4.146383 6.558652 4.573268 44 H 2.800116 5.152981 2.699878 3.637908 2.572085 45 H 4.103605 4.586084 3.797630 2.551773 3.016611 46 H 4.248948 7.402227 6.237016 2.666757 3.062500 47 H 4.430936 8.585877 6.843247 3.901289 2.516597 48 H 3.068131 7.892721 5.739312 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458859 0.000000 39 H 6.299511 4.958348 4.303131 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217821 8.816852 10.106211 7.358991 5.454646 42 H 11.094029 12.251229 13.933184 11.597889 9.507640 43 H 9.722779 11.168857 13.144513 11.562288 9.247840 44 H 6.042600 7.113413 9.072108 8.320249 6.123788 45 H 4.824916 5.522146 7.348650 6.693044 4.614307 46 H 5.813766 6.882156 8.457147 6.374396 4.037647 47 H 5.373990 6.966364 8.862338 7.533050 5.145567 48 H 6.703998 8.113987 9.926099 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464553 5.974711 4.522591 0.000000 45 H 4.568106 7.197552 6.081194 1.773212 0.000000 46 H 3.496105 6.397842 6.060030 4.768070 4.402619 47 H 4.898592 6.877921 5.989139 4.920130 4.819579 48 H 3.556899 5.136202 4.548391 4.419694 4.734164 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301467 0.0722047 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2720447315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000014 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 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 -0.000000148 -0.000000767 -0.000000619 2 9 0.000000105 -0.000000035 -0.000000100 3 9 0.000000903 0.000001179 0.000000399 4 8 0.000000317 0.000000253 0.000000019 5 7 -0.000000530 0.000000370 -0.000000205 6 7 -0.000000396 0.000000166 0.000001385 7 7 -0.000000903 0.000000263 0.000000840 8 7 0.000000110 -0.000000348 -0.000000193 9 7 -0.000000214 -0.000000459 0.000000012 10 6 -0.000000446 0.000000622 0.000000656 11 6 -0.000000293 0.000000781 0.000001132 12 6 -0.000000408 -0.000000363 0.000000060 13 6 -0.000000019 0.000000304 0.000000027 14 6 0.000000200 -0.000000225 -0.000000346 15 6 0.000000584 0.000000033 -0.000000496 16 6 -0.000000041 -0.000000212 -0.000000682 17 6 -0.000000107 -0.000000798 -0.000000786 18 6 -0.000000187 -0.000000753 0.000000015 19 6 -0.000000228 -0.000000523 -0.000000070 20 6 -0.000000155 -0.000000528 -0.000000368 21 6 -0.000000504 -0.000000667 -0.000000741 22 6 -0.000000534 -0.000000700 -0.000000227 23 6 -0.000000273 -0.000000442 -0.000000232 24 6 -0.000000078 -0.000000160 -0.000000488 25 6 -0.000000094 -0.000000250 -0.000000134 26 6 0.000000299 0.000000408 0.000000081 27 6 0.000000418 0.000000720 0.000000291 28 6 0.000000440 0.000000967 0.000000499 29 6 0.000000586 0.000000824 0.000000269 30 6 0.000000368 0.000000508 0.000000249 31 6 0.000000226 0.000000324 0.000000108 32 1 -0.000000742 0.000000498 0.000001132 33 1 -0.000000300 0.000000313 0.000000916 34 1 0.000000092 0.000000090 0.000000080 35 1 0.000000130 -0.000000244 -0.000000361 36 1 -0.000000251 -0.000001106 -0.000000795 37 1 -0.000000502 -0.000001018 -0.000000475 38 1 -0.000000605 -0.000000954 -0.000000276 39 1 0.000000147 -0.000000031 -0.000000052 40 1 0.000000168 -0.000000064 -0.000000181 41 1 0.000000498 0.000000754 0.000000288 42 1 0.000000685 0.000001015 0.000000368 43 1 0.000000336 0.000000442 0.000000142 44 1 -0.000000328 -0.000000136 0.000000221 45 1 -0.000000412 -0.000000171 0.000000275 46 1 0.000000692 0.000000124 -0.000000449 47 1 0.000000674 -0.000000175 -0.000000750 48 1 0.000000719 0.000000167 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000085 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= -3.09D-11 DEPred=-3.12D-11 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-9.20680088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Quartic linear search produced a step of -0.22976. Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 -0.00000 0.00000 -0.00000 1.84453 R7 2.55142 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 -0.00000 0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 -0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 -0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 -0.00000 0.00000 -0.00000 1.78438 A8 1.96188 0.00000 -0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 -0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 -0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 -0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 -0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 -0.00000 0.00000 1.91409 A26 1.92576 0.00000 -0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 -0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 -0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92268 A34 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 -0.00000 0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 -0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 -0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 -0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 -0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 -0.00000 0.00000 -0.00000 2.10921 A52 2.09766 0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 0.00000 2.07614 A54 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 -0.00000 0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 -0.00000 0.00000 0.00000 2.10861 A64 2.08165 -0.00000 -0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 -0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 -0.00000 -0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13578 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 -0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 -0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 -0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 0.00000 0.00000 -0.00000 0.00000 -3.11015 D5 1.24154 -0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 -0.00000 -0.00000 -0.00000 0.00268 D9 3.11226 -0.00000 -0.00000 -0.00000 -0.00000 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0.00439 D101 -3.12682 0.00000 -0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 -0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 0.00000 3.13779 D105 -0.01268 -0.00000 0.00000 -0.00000 -0.00000 -0.01268 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D110 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 -0.00000 0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 -0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D121 3.13896 0.00000 -0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 -0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 -0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.201536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017281 10.804800 2.789883 3 9 0 2.371015 9.380278 -0.060159 4 8 0 1.086110 8.435272 4.457241 5 7 0 1.114037 11.201010 5.099617 6 7 0 2.097938 10.929541 5.983453 7 7 0 2.721439 12.601892 4.591121 8 7 0 -0.484288 7.381158 6.490648 9 7 0 3.759695 4.203455 11.983762 10 6 0 3.035318 11.794266 5.636936 11 6 0 1.504558 12.195384 4.278950 12 6 0 -0.112849 10.439034 5.104445 13 6 0 -0.055274 9.197291 4.171207 14 6 0 -1.348775 8.336830 4.372331 15 6 0 -1.355689 7.109371 3.451677 16 6 0 -1.468508 7.891452 5.803967 17 6 0 -2.181129 7.280776 8.049669 18 6 0 -0.860605 7.035206 7.770816 19 6 0 2.978835 4.687716 11.271178 20 6 0 0.126612 6.441840 8.683642 21 6 0 -0.106626 6.377047 10.065283 22 6 0 0.822423 5.801246 10.916234 23 6 0 2.016675 5.281576 10.396188 24 6 0 2.265167 5.349593 9.018676 25 6 0 1.326804 5.924764 8.175834 26 6 0 0.059173 9.650888 2.719798 27 6 0 1.176786 9.302221 1.959862 28 6 0 1.284511 9.731901 0.645653 29 6 0 0.311471 10.509839 0.036796 30 6 0 -0.808050 10.865455 0.782485 31 6 0 -0.913197 10.435049 2.095238 32 1 0 3.978290 11.847457 6.164160 33 1 0 0.877839 12.587122 3.489888 34 1 0 0.930478 8.013152 5.323459 35 1 0 -2.212019 8.965306 4.135449 36 1 0 -2.731219 7.072872 8.956081 37 1 0 -1.014791 6.796888 10.485660 38 1 0 0.635288 5.758270 11.983826 39 1 0 3.189844 4.949261 8.616825 40 1 0 1.514937 5.971718 7.109114 41 1 0 1.957081 8.698095 2.405426 42 1 0 0.430828 10.827306 -0.992946 43 1 0 -1.601445 11.471646 0.359176 44 1 0 -0.937901 11.093220 4.816791 45 1 0 -0.267796 10.114802 6.135098 46 1 0 -0.468137 6.498720 3.631726 47 1 0 -2.243982 6.499166 3.635059 48 1 0 -1.360444 7.415297 2.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716796 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435515 3.911139 5.614120 2.839495 0.000000 6 N 5.901481 5.210516 6.245001 3.094268 1.350156 7 N 7.622762 5.378612 5.668862 4.478051 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368167 9 N 9.351332 12.707424 13.182714 9.039074 10.166452 10 C 7.187339 5.883325 6.222984 4.058809 2.081342 11 C 6.600502 4.068709 5.244372 3.787522 1.347137 12 C 4.086383 3.019577 5.827837 2.423105 1.444258 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006978 5.879846 2.438353 3.846805 15 C 3.717675 3.812069 5.601636 2.954921 5.055370 16 C 1.739097 4.227701 7.165648 2.938620 4.256622 17 C 1.715562 6.333319 9.534109 4.991318 5.910090 18 C 2.544038 6.352750 8.790160 4.090192 5.328081 19 C 8.191612 11.589317 12.279608 8.003520 9.164531 20 C 3.984007 7.639902 9.493462 4.770417 6.039035 21 C 4.701755 8.728519 10.848164 6.091720 7.029828 22 C 6.076025 9.956759 11.648554 6.980417 7.942010 23 C 6.766863 10.229110 11.236552 6.788435 7.994255 24 C 6.296974 9.321830 9.933925 5.631899 7.136050 25 C 4.981517 8.000383 8.992359 4.493164 6.111231 26 C 5.262795 2.376571 3.625742 2.356062 3.029712 27 C 6.423863 3.626120 2.347927 2.645131 3.669795 28 C 7.592985 4.080524 1.342497 4.030982 4.693095 29 C 7.835977 3.617952 2.350964 4.944109 5.172425 30 C 6.920045 2.344263 3.608636 4.795567 4.737578 31 C 5.599675 1.355821 4.067471 3.684480 3.704412 32 H 7.964612 6.958431 6.885670 4.787618 3.123314 33 H 6.800493 3.471080 5.011612 4.268138 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200975 35 H 2.840240 2.287402 6.227321 3.355911 4.121970 36 H 2.450494 7.242858 10.613647 6.055386 6.833728 37 H 4.426248 8.734605 11.373297 6.590897 7.275827 38 H 6.774121 10.818142 12.696034 8.001192 8.788911 39 H 7.122380 9.764975 9.777241 5.820663 7.467536 40 H 4.923664 7.381802 7.984336 3.644918 5.616431 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869627 4.505945 2.593898 5.987967 6.142129 43 H 7.358559 2.554592 4.508891 5.765124 5.469814 44 H 4.161943 2.314433 6.137405 3.360146 2.074141 45 H 3.484469 3.837612 6.773777 2.732963 2.039984 46 H 4.214189 4.653050 5.476694 2.616753 5.173926 47 H 3.468733 4.393655 6.576750 3.938782 5.960584 48 H 4.611244 3.474207 4.883688 3.353697 5.265764 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417710 6.414121 0.000000 9 N 9.165445 11.236675 7.634363 0.000000 10 C 1.321554 1.358127 5.708938 9.921055 0.000000 11 C 2.204493 1.320416 5.658965 11.327873 2.085245 12 C 2.429163 3.602034 3.377888 10.060022 3.468596 13 C 3.304731 4.413362 2.976944 10.026385 4.294694 14 C 4.604095 5.899598 2.479499 10.055602 5.724802 15 C 5.738565 6.934629 3.173099 10.363782 6.782665 16 C 4.688469 6.419883 1.304078 8.895240 5.961905 17 C 5.991089 8.019414 2.306489 7.761468 7.307818 18 C 5.207062 7.343670 1.378452 6.864030 6.510017 19 C 8.227782 10.359710 6.488553 1.162767 9.069230 20 C 5.596124 7.837607 2.462670 5.394483 6.811127 21 C 6.499741 8.758601 3.732142 4.832547 7.669963 22 C 7.229016 9.479562 4.877441 3.510003 8.287593 23 C 7.167868 9.369232 5.090806 2.592461 8.130390 24 C 6.354240 8.509246 4.251786 3.512689 7.318682 25 C 5.518059 7.705790 2.870712 4.835513 6.619371 26 C 4.054992 4.392941 4.434674 11.366152 4.686278 27 C 4.436888 4.494141 5.194003 11.538951 4.815112 28 C 5.530653 5.086091 6.543594 12.854687 5.677286 29 C 6.223371 5.561160 7.216237 13.942407 6.358511 30 C 5.958099 5.475237 6.695392 13.809966 6.260980 31 C 4.942638 4.912761 5.369343 12.587755 5.475570 32 H 2.100226 2.150186 6.322106 9.609699 1.081661 33 H 3.233278 2.147509 6.161332 12.277494 3.145338 34 H 3.209966 4.979999 1.939926 8.177891 4.338830 35 H 5.084197 6.145844 3.322881 10.951375 6.147522 36 H 6.857927 8.908109 3.349940 7.715723 8.158507 37 H 6.858409 9.077614 4.072214 5.636127 8.055265 38 H 8.055177 10.287822 5.836285 3.489895 9.081653 39 H 6.625002 8.659587 4.892238 3.495314 7.467109 40 H 5.117325 7.194104 2.523078 5.650477 6.195235 41 H 4.219180 4.538848 4.937980 10.732927 4.603426 42 H 7.173552 6.291093 8.289605 14.944956 7.188443 43 H 6.753651 6.154197 7.454869 14.720714 7.032667 44 H 3.256411 3.964567 4.097190 10.995533 4.117108 45 H 2.506689 4.183898 2.765157 9.239674 3.738894 46 H 5.634495 6.952880 2.992055 9.638429 6.658669 47 H 6.632907 7.925448 3.468260 10.536379 7.740582 48 H 6.093637 6.953553 4.180966 11.328252 6.997046 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448728 2.969397 2.523560 1.504088 2.481461 17 C 7.208049 4.788184 4.820244 3.915466 4.674640 18 C 6.664425 4.388020 4.275553 3.671817 4.348054 19 C 10.364836 8.981356 8.941569 8.924031 9.262673 20 C 7.375860 5.370805 5.290336 4.935095 5.478712 21 C 8.362452 6.411683 6.534259 6.147632 6.770247 22 C 9.241420 7.494044 7.602556 7.346152 7.885111 23 C 9.245734 7.690044 7.640430 7.546369 7.933468 24 C 8.361123 6.846792 6.609627 6.600960 6.870145 25 C 7.384983 5.646650 5.353186 5.238646 5.560281 26 C 3.315804 2.517401 1.524938 2.537702 2.999465 27 C 3.722365 3.583839 2.533580 3.623595 3.667087 28 C 4.395227 4.725832 3.809248 4.771640 4.660697 29 C 4.718092 5.085875 4.353233 5.125938 5.099413 30 C 4.397970 4.398237 3.851348 4.424175 4.640329 31 C 3.703096 3.113824 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221578 6.626671 7.632716 33 H 1.081136 2.864008 3.581319 4.878677 5.915730 34 H 4.348751 2.649793 1.923948 2.490864 3.089814 35 H 4.926148 2.741776 2.169480 1.093748 2.155305 36 H 8.127576 5.746477 5.879528 4.951717 5.673789 37 H 8.603146 6.560198 6.823116 6.313141 7.049168 38 H 10.077558 8.354349 8.563922 8.277701 8.864933 39 H 8.611831 7.306312 6.952702 7.077458 7.211567 40 H 6.836955 5.159970 4.636936 4.613521 4.786606 41 H 3.993233 3.821020 2.723372 3.863665 3.820096 42 H 5.551345 6.133883 5.437069 6.177026 6.063774 43 H 5.053284 5.079349 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188688 2.822064 4.231918 45 H 3.303838 1.091504 2.178040 2.727095 4.173353 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880301 4.242538 2.829618 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429695 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720302 1.402033 26 C 3.865427 6.248512 5.761994 10.309393 6.772737 27 C 4.874935 7.242070 6.561822 10.547115 7.381996 28 C 6.129811 8.534526 7.914648 11.883447 8.762106 29 C 6.579098 8.991441 8.559317 12.931484 9.557757 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531328 6.856554 6.616184 11.505547 7.773930 32 H 6.741464 7.896085 7.010993 8.851126 7.099571 33 H 5.736691 7.635849 7.223040 11.285534 8.081083 34 H 2.449661 4.201273 3.186522 7.115452 3.795531 35 H 2.118944 4.261421 4.332147 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607069 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162435 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633900 2.675541 3.408173 40 H 3.780176 4.032267 2.685527 4.595044 2.151185 41 H 4.892384 7.140802 6.284264 9.784103 6.917897 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392253 5.150907 5.019932 9.901031 6.141747 45 H 2.548459 3.918944 3.537076 8.146974 4.487904 46 H 2.767503 4.802517 4.192126 8.574531 5.087123 47 H 2.691465 4.483709 4.393810 9.427061 5.577742 48 H 3.436176 5.707919 5.404760 10.243031 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043735 9.087566 9.047080 7.939988 6.727496 27 C 8.712154 9.622837 9.383101 8.163007 7.075876 28 C 10.095531 11.006744 10.743109 9.501254 8.437992 29 C 10.854737 11.865668 11.728574 10.541310 9.396688 30 C 10.334802 11.445415 11.470923 10.378065 9.144924 31 C 8.979952 10.114073 10.200402 9.159577 7.895183 32 H 7.863249 8.312543 8.054116 7.301047 6.793784 33 H 9.097803 10.059911 10.117555 9.212708 8.157614 34 H 5.122238 6.015259 5.862927 4.746638 3.557314 35 H 6.804020 8.074538 8.405270 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288879 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265565 9.061625 8.690710 7.419060 6.433212 42 H 11.932229 12.932254 12.766456 11.558664 10.435718 43 H 11.063360 12.226203 12.334884 11.287921 10.022109 44 H 7.104926 8.264801 8.581049 7.804149 6.566962 45 H 5.426153 6.531049 6.836356 6.118671 4.925826 46 H 6.444854 7.430752 7.308466 6.149038 4.919365 47 H 6.777240 7.931295 8.083848 7.115987 5.805092 48 H 7.833635 8.935941 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661097 5.657099 6.495071 7.264941 7.268825 33 H 3.143997 3.636058 4.050597 4.069363 3.624416 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762681 4.041124 4.999207 5.054951 4.101715 36 H 7.302306 8.318027 9.605194 10.031168 9.213573 37 H 8.343100 9.152536 10.522682 11.167977 10.523668 38 H 10.065118 10.645782 12.031850 12.861329 12.395024 39 H 8.165863 8.204622 9.489127 10.621768 10.600066 40 H 5.909453 6.141774 7.481204 8.488849 8.328936 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733470 3.980153 4.918404 4.974898 4.042816 45 H 3.462138 4.492182 5.717542 6.138476 5.431927 46 H 3.323527 3.655204 4.737285 5.442461 5.225140 47 H 4.009436 4.729171 5.642463 5.963500 5.409580 48 H 2.667163 3.192818 3.930587 4.238961 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517490 0.000000 33 H 3.127983 4.160726 0.000000 34 H 4.436906 4.969691 4.928078 0.000000 35 H 2.830114 7.123369 4.804323 3.491884 0.000000 36 H 7.853700 8.695344 8.562214 5.242909 5.204745 37 H 9.145803 8.313511 9.276297 5.649043 6.816199 38 H 11.047816 9.062140 10.901332 7.037906 8.943672 39 H 9.458325 7.363580 9.485134 5.033728 8.086499 40 H 7.138355 6.440913 7.567579 2.774457 5.629783 41 H 3.369232 5.303947 4.179157 3.168277 4.521701 42 H 3.390745 8.052910 4.836586 6.932971 6.062353 43 H 2.135914 8.060553 4.146383 6.558652 4.573268 44 H 2.800116 5.152982 2.699875 3.637908 2.572084 45 H 4.103605 4.586086 3.797629 2.551774 3.016611 46 H 4.248948 7.402224 6.237019 2.666756 3.062500 47 H 4.430938 8.585875 6.843248 3.901288 2.516597 48 H 3.068133 7.892720 5.739316 3.759898 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299508 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816847 10.106209 7.359004 5.454659 42 H 11.094028 12.251223 13.933182 11.597900 9.507650 43 H 9.722776 11.168849 13.144510 11.562297 9.247849 44 H 6.042591 7.113400 9.072101 8.320262 6.123801 45 H 4.824908 5.522132 7.348643 6.693059 4.614324 46 H 5.813772 6.882161 8.457150 6.374391 4.037641 47 H 5.373994 6.966368 8.862338 7.533038 5.145555 48 H 6.704001 8.113989 9.926100 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464553 5.974711 4.522591 0.000000 45 H 4.568106 7.197552 6.081194 1.773211 0.000000 46 H 3.496104 6.397842 6.060030 4.768069 4.402619 47 H 4.898593 6.877924 5.989142 4.920129 4.819578 48 H 3.556902 5.136204 4.548392 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2719035252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3140 1502. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000000747 -0.000000606 2 9 0.000000037 -0.000000003 -0.000000043 3 9 0.000000800 0.000001211 0.000000469 4 8 0.000000175 0.000000292 0.000000126 5 7 -0.000000527 0.000000318 0.000000664 6 7 -0.000000431 0.000000116 0.000000571 7 7 -0.000000556 0.000000678 0.000001154 8 7 0.000000023 -0.000000298 -0.000000348 9 7 -0.000000378 -0.000000372 -0.000000130 10 6 -0.000000665 0.000000456 0.000000933 11 6 -0.000000381 0.000000192 0.000000658 12 6 -0.000000290 0.000000007 0.000000253 13 6 0.000000105 0.000000162 0.000000053 14 6 0.000000178 -0.000000153 -0.000000333 15 6 0.000000627 0.000000040 -0.000000494 16 6 0.000000155 -0.000000360 -0.000000358 17 6 -0.000000274 -0.000000894 -0.000000671 18 6 -0.000000120 -0.000000522 -0.000000462 19 6 -0.000000141 -0.000000527 -0.000000010 20 6 -0.000000193 -0.000000551 -0.000000344 21 6 -0.000000372 -0.000000743 -0.000000418 22 6 -0.000000502 -0.000000758 -0.000000314 23 6 -0.000000341 -0.000000419 -0.000000244 24 6 -0.000000006 -0.000000193 -0.000000243 25 6 -0.000000032 -0.000000292 -0.000000266 26 6 0.000000295 0.000000380 0.000000164 27 6 0.000000470 0.000000685 0.000000251 28 6 0.000000565 0.000000934 0.000000362 29 6 0.000000574 0.000000828 0.000000296 30 6 0.000000387 0.000000525 0.000000152 31 6 0.000000221 0.000000313 0.000000089 32 1 -0.000000723 0.000000545 0.000001140 33 1 -0.000000432 0.000000420 0.000000676 34 1 0.000000111 0.000000096 0.000000017 35 1 0.000000110 -0.000000271 -0.000000392 36 1 -0.000000339 -0.000001108 -0.000000747 37 1 -0.000000535 -0.000001034 -0.000000489 38 1 -0.000000602 -0.000000975 -0.000000373 39 1 0.000000131 0.000000021 -0.000000058 40 1 0.000000185 -0.000000022 -0.000000193 41 1 0.000000491 0.000000758 0.000000299 42 1 0.000000681 0.000001018 0.000000379 43 1 0.000000337 0.000000449 0.000000134 44 1 -0.000000396 -0.000000154 0.000000211 45 1 -0.000000352 -0.000000171 0.000000141 46 1 0.000000673 0.000000131 -0.000000434 47 1 0.000000665 -0.000000179 -0.000000761 48 1 0.000000723 0.000000174 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000029 Search for a local minimum. Step number 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= 1.96D-11 DEPred=-1.20D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.50839032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.109356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962505 7.976562 6.690077 2 9 0 -2.017277 10.804805 2.789887 3 9 0 2.371015 9.380274 -0.060158 4 8 0 1.086112 8.435271 4.457242 5 7 0 1.114039 11.201014 5.099611 6 7 0 2.097949 10.929547 5.983436 7 7 0 2.721429 12.601905 4.591103 8 7 0 -0.484288 7.381159 6.490651 9 7 0 3.759691 4.203449 11.983764 10 6 0 3.035322 11.794278 5.636913 11 6 0 1.504548 12.195391 4.278941 12 6 0 -0.112845 10.439033 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348773 8.336832 4.372334 15 6 0 -1.355687 7.109372 3.451680 16 6 0 -1.468508 7.891453 5.803970 17 6 0 -2.181132 7.280773 8.049669 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978831 4.687711 11.271180 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106631 6.377039 10.065284 22 6 0 0.822417 5.801237 10.916236 23 6 0 2.016672 5.281572 10.396190 24 6 0 2.265166 5.349594 9.018679 25 6 0 1.326804 5.924765 8.175837 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176787 9.302220 1.959864 28 6 0 1.284512 9.731899 0.645655 29 6 0 0.311473 10.509839 0.036799 30 6 0 -0.808047 10.865457 0.782488 31 6 0 -0.913194 10.435051 2.095241 32 1 0 3.978298 11.847472 6.164129 33 1 0 0.877820 12.587127 3.489885 34 1 0 0.930479 8.013149 5.323460 35 1 0 -2.212017 8.965307 4.135451 36 1 0 -2.731223 7.072867 8.956080 37 1 0 -1.014798 6.796876 10.485661 38 1 0 0.635280 5.758257 11.983827 39 1 0 3.189845 4.949266 8.616829 40 1 0 1.514939 5.971723 7.109117 41 1 0 1.957081 8.698091 2.405427 42 1 0 0.430830 10.827306 -0.992943 43 1 0 -1.601441 11.471650 0.359180 44 1 0 -0.937902 11.093216 4.816802 45 1 0 -0.267781 10.114800 6.135103 46 1 0 -0.468137 6.498720 3.631732 47 1 0 -2.243981 6.499168 3.635060 48 1 0 -1.360439 7.415297 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435521 3.911131 5.614115 2.839499 0.000000 6 N 5.901496 5.210509 6.244985 3.094268 1.350156 7 N 7.622768 5.378595 5.668855 4.478060 2.191980 8 N 2.556527 5.269446 7.420398 2.777059 4.368174 9 N 9.351332 12.707424 13.182716 9.039075 10.166463 10 C 7.187352 5.883313 6.222968 4.058814 2.081342 11 C 6.600504 4.068693 5.244371 3.787530 1.347137 12 C 4.086385 3.019577 5.827838 2.423105 1.444258 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717674 3.812072 5.601634 2.954919 5.055369 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534108 4.991319 5.910100 18 C 2.544038 6.352751 8.790160 4.090194 5.328091 19 C 8.191613 11.589317 12.279609 8.003521 9.164543 20 C 3.984008 7.639902 9.493463 4.770419 6.039046 21 C 4.701756 8.728521 10.848166 6.091723 7.029842 22 C 6.076025 9.956761 11.648557 6.980420 7.942025 23 C 6.766863 10.229110 11.236553 6.788436 7.994267 24 C 6.296975 9.321829 9.933925 5.631898 7.136057 25 C 4.981517 8.000382 8.992359 4.493163 6.111239 26 C 5.262795 2.376571 3.625742 2.356061 3.029706 27 C 6.423863 3.626120 2.347927 2.645131 3.669791 28 C 7.592984 4.080524 1.342497 4.030981 4.693089 29 C 7.835977 3.617952 2.350964 4.944109 5.172417 30 C 6.920044 2.344263 3.608636 4.795567 4.737569 31 C 5.599675 1.355821 4.067471 3.684480 3.704403 32 H 7.964629 6.958419 6.885650 4.787622 3.123314 33 H 6.800488 3.471060 5.011620 4.268146 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200982 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833739 37 H 4.426248 8.734608 11.373300 6.590902 7.275844 38 H 6.774121 10.818144 12.696037 8.001196 8.788928 39 H 7.122380 9.764973 9.777240 5.820660 7.467540 40 H 4.923664 7.381800 7.984334 3.644915 5.616434 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869626 4.505945 2.593898 5.987967 6.142121 43 H 7.358559 2.554592 4.508891 5.765123 5.469804 44 H 4.161936 2.314436 6.137413 3.360147 2.074142 45 H 3.484479 3.837618 6.773775 2.732958 2.039983 46 H 4.214186 4.653054 5.476695 2.616751 5.173927 47 H 3.468732 4.393657 6.576747 3.938781 5.960585 48 H 4.611244 3.474212 4.883683 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414132 0.000000 9 N 9.165463 11.236703 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921084 0.000000 11 C 2.204493 1.320416 5.658971 11.327890 2.085245 12 C 2.429163 3.602034 3.377887 10.060021 3.468596 13 C 3.304729 4.413363 2.976944 10.026385 4.294694 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934629 3.173098 10.363781 6.782665 16 C 4.688479 6.419888 1.304078 8.895240 5.961915 17 C 5.991110 8.019427 2.306489 7.761469 7.307838 18 C 5.207081 7.343686 1.378452 6.864030 6.510038 19 C 8.227801 10.359737 6.488553 1.162767 9.069259 20 C 5.596145 7.837628 2.462670 5.394484 6.811152 21 C 6.499768 8.758626 3.732142 4.832547 7.669994 22 C 7.229042 9.479590 4.877441 3.510003 8.287626 23 C 7.167889 9.369258 5.090806 2.592461 8.130419 24 C 6.354254 8.509267 4.251786 3.512689 7.318704 25 C 5.518072 7.705808 2.870712 4.835513 6.619392 26 C 4.054982 4.392933 4.434674 11.366153 4.686268 27 C 4.436876 4.494136 5.194003 11.538952 4.815100 28 C 5.530638 5.086081 6.543594 12.854688 5.677270 29 C 6.223355 5.561143 7.216237 13.942408 6.358491 30 C 5.958086 5.475217 6.695392 13.809966 6.260961 31 C 4.942627 4.912745 5.369343 12.587756 5.475556 32 H 2.100226 2.150186 6.322124 9.609736 1.081661 33 H 3.233278 2.147509 6.161334 12.277509 3.145338 34 H 3.209974 4.980012 1.939926 8.177892 4.338842 35 H 5.084200 6.145840 3.322882 10.951375 6.147522 36 H 6.857950 8.908125 3.349940 7.715724 8.158531 37 H 6.858439 9.077640 4.072214 5.636127 8.055299 38 H 8.055205 10.287852 5.836286 3.489896 9.081689 39 H 6.625010 8.659605 4.892238 3.495314 7.467126 40 H 5.117331 7.194117 2.523077 5.650477 6.195248 41 H 4.219169 4.538851 4.937980 10.732929 4.603420 42 H 7.173536 6.291075 8.289605 14.944957 7.188422 43 H 6.753638 6.154174 7.454870 14.720714 7.032647 44 H 3.256411 3.964567 4.097182 10.995527 4.117108 45 H 2.506689 4.183898 2.765155 9.239666 3.738894 46 H 5.634496 6.952884 2.992052 9.638425 6.658672 47 H 6.632910 7.925448 3.468260 10.536378 7.740585 48 H 6.093632 6.953548 4.180964 11.328249 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969396 2.523559 1.504088 2.481461 17 C 7.208057 4.788187 4.820245 3.915466 4.674638 18 C 6.664434 4.388020 4.275554 3.671817 4.348052 19 C 10.364853 8.981355 8.941570 8.924031 9.262671 20 C 7.375873 5.370805 5.290337 4.935095 5.478710 21 C 8.362468 6.411686 6.534261 6.147633 6.770245 22 C 9.241438 7.494046 7.602558 7.346153 7.885109 23 C 9.245750 7.690044 7.640431 7.546369 7.933466 24 C 8.361136 6.846789 6.609626 6.600960 6.870144 25 C 7.384993 5.646647 5.353185 5.238646 5.560279 26 C 3.315797 2.517401 1.524938 2.537701 2.999465 27 C 3.722363 3.583840 2.533580 3.623594 3.667086 28 C 4.395222 4.725833 3.809248 4.771639 4.660695 29 C 4.718081 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851349 4.424175 4.640331 31 C 3.703082 3.113825 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221578 6.626675 7.632717 33 H 1.081136 2.864008 3.581320 4.878672 5.915726 34 H 4.348760 2.649793 1.923948 2.490864 3.089811 35 H 4.926143 2.741778 2.169481 1.093748 2.155305 36 H 8.127584 5.746480 5.879530 4.951717 5.673786 37 H 8.603164 6.560203 6.823120 6.313143 7.049166 38 H 10.077578 8.354352 8.563924 8.277702 8.864931 39 H 8.611842 7.306307 6.952699 7.077457 7.211566 40 H 6.836962 5.159964 4.636933 4.613520 4.786605 41 H 3.993237 3.821020 2.723372 3.863664 3.820093 42 H 5.551333 6.133884 5.437070 6.177026 6.063774 43 H 5.053266 5.079350 4.700523 5.098659 5.352889 44 H 2.733065 1.091520 2.188689 2.822060 4.231916 45 H 3.303838 1.091503 2.178040 2.727100 4.173356 46 H 6.063203 4.221516 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773931 32 H 6.741476 7.896111 7.011018 8.851163 7.099602 33 H 5.736688 7.635850 7.223044 11.285547 8.081091 34 H 2.449661 4.201275 3.186523 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780175 4.032268 2.685527 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878354 44 H 3.392245 5.150899 5.019925 9.901025 6.141741 45 H 2.548463 3.918951 3.537077 8.146967 4.487901 46 H 2.767502 4.802512 4.192122 8.574527 5.087119 47 H 2.691466 4.483707 4.393809 9.427061 5.577741 48 H 3.436175 5.707918 5.404758 10.243028 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087568 9.047081 7.939987 6.727496 27 C 8.712156 9.622840 9.383102 8.163007 7.075875 28 C 10.095533 11.006747 10.743110 9.501253 8.437991 29 C 10.854739 11.865670 11.728575 10.541310 9.396687 30 C 10.334804 11.445417 11.470923 10.378065 9.144923 31 C 8.979954 10.114075 10.200402 9.159576 7.895182 32 H 7.863288 8.312585 8.054152 7.301075 6.793809 33 H 9.097813 10.059923 10.117567 9.212718 8.157622 34 H 5.122241 6.015262 5.862928 4.746637 3.557313 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252953 5.274956 5.285593 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061627 8.690711 7.419060 6.433212 42 H 11.932231 12.932256 12.766457 11.558663 10.435717 43 H 11.063361 12.226205 12.334885 11.287920 10.022109 44 H 7.104921 8.264796 8.581042 7.804141 6.566954 45 H 5.426154 6.531047 6.836350 6.118661 4.925818 46 H 6.444849 7.430747 7.308462 6.149035 4.919362 47 H 6.777238 7.931294 8.083847 7.115988 5.805092 48 H 7.833632 8.935938 8.936115 7.822009 6.540069 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661086 5.657086 6.495051 7.264919 7.268804 33 H 3.143995 3.636064 4.050601 4.069358 3.624402 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343104 9.152540 10.522685 11.167981 10.523671 38 H 10.065121 10.645785 12.031853 12.861332 12.395026 39 H 8.165861 8.204620 9.489125 10.621766 10.600064 40 H 5.909450 6.141772 7.481201 8.488846 8.328933 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323529 3.655205 4.737287 5.442464 5.225143 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192814 3.930584 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517475 0.000000 33 H 3.127969 4.160725 0.000000 34 H 4.436906 4.969704 4.928087 0.000000 35 H 2.830113 7.123371 4.804313 3.491884 0.000000 36 H 7.853701 8.695373 8.562216 5.242911 5.204745 37 H 9.145806 8.313553 9.276308 5.649048 6.816201 38 H 11.047819 9.062185 10.901346 7.037910 8.943673 39 H 9.458323 7.363603 9.485143 5.033726 8.086498 40 H 7.138352 6.440929 7.567584 2.774453 5.629782 41 H 3.369232 5.303938 4.179169 3.168276 4.521699 42 H 3.390745 8.052885 4.836581 6.932970 6.062351 43 H 2.135914 8.060531 4.146364 6.558652 4.573267 44 H 2.800122 5.152982 2.699875 3.637906 2.572081 45 H 4.103608 4.586086 3.797629 2.551770 3.016620 46 H 4.248951 7.402228 6.237020 2.666752 3.062500 47 H 4.430938 8.585879 6.843242 3.901286 2.516596 48 H 3.068135 7.892714 5.739311 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816851 10.106213 7.359002 5.454657 42 H 11.094028 12.251227 13.933185 11.597898 9.507648 43 H 9.722776 11.168852 13.144512 11.562296 9.247847 44 H 6.042584 7.113396 9.072097 8.320254 6.123792 45 H 4.824915 5.522137 7.348643 6.693047 4.614312 46 H 5.813767 6.882156 8.457145 6.374389 4.037638 47 H 5.373992 6.966366 8.862336 7.533040 5.145557 48 H 6.703999 8.113987 9.926097 8.087167 5.701090 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496104 6.397845 6.060034 4.768068 4.402618 47 H 4.898591 6.877922 5.989142 4.920126 4.819583 48 H 3.556896 5.136203 4.548395 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717522547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1100 307. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 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 -0.000000149 -0.000000760 -0.000000637 2 9 0.000000025 0.000000002 0.000000004 3 9 0.000000757 0.000001233 0.000000497 4 8 0.000000210 0.000000283 0.000000148 5 7 -0.000000350 0.000000102 0.000000285 6 7 -0.000000456 0.000000435 0.000000900 7 7 -0.000000706 0.000000389 0.000000814 8 7 -0.000000009 -0.000000266 -0.000000325 9 7 -0.000000347 -0.000000389 -0.000000103 10 6 -0.000000580 0.000000319 0.000001091 11 6 -0.000000498 0.000000738 0.000000911 12 6 -0.000000236 -0.000000168 0.000000153 13 6 0.000000057 0.000000106 0.000000069 14 6 0.000000231 -0.000000096 -0.000000343 15 6 0.000000607 -0.000000014 -0.000000480 16 6 0.000000110 -0.000000481 -0.000000362 17 6 -0.000000244 -0.000000848 -0.000000591 18 6 -0.000000084 -0.000000570 -0.000000558 19 6 -0.000000370 -0.000000397 -0.000000213 20 6 -0.000000185 -0.000000532 -0.000000309 21 6 -0.000000369 -0.000000811 -0.000000369 22 6 -0.000000360 -0.000000782 -0.000000379 23 6 -0.000000264 -0.000000461 -0.000000181 24 6 -0.000000052 -0.000000223 -0.000000096 25 6 0.000000044 -0.000000268 -0.000000253 26 6 0.000000214 0.000000383 0.000000131 27 6 0.000000488 0.000000689 0.000000236 28 6 0.000000610 0.000000927 0.000000316 29 6 0.000000557 0.000000837 0.000000327 30 6 0.000000393 0.000000510 0.000000159 31 6 0.000000238 0.000000299 0.000000025 32 1 -0.000000679 0.000000544 0.000001143 33 1 -0.000000368 0.000000384 0.000000766 34 1 0.000000113 0.000000140 0.000000039 35 1 0.000000133 -0.000000242 -0.000000370 36 1 -0.000000334 -0.000001092 -0.000000718 37 1 -0.000000551 -0.000001003 -0.000000504 38 1 -0.000000608 -0.000000952 -0.000000403 39 1 0.000000086 0.000000021 -0.000000070 40 1 0.000000166 -0.000000052 -0.000000194 41 1 0.000000486 0.000000772 0.000000313 42 1 0.000000686 0.000001016 0.000000384 43 1 0.000000340 0.000000440 0.000000139 44 1 -0.000000384 -0.000000084 0.000000137 45 1 -0.000000413 -0.000000238 0.000000146 46 1 0.000000656 0.000000151 -0.000000460 47 1 0.000000671 -0.000000172 -0.000000753 48 1 0.000000721 0.000000180 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 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= -1.00D-11 DEPred=-3.11D-12 R= 3.22D+00 Trust test= 3.22D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.38467706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 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0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 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0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.814981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962502 7.976566 6.690078 2 9 0 -2.017281 10.804798 2.789883 3 9 0 2.371019 9.380281 -0.060156 4 8 0 1.086113 8.435275 4.457244 5 7 0 1.114033 11.201017 5.099614 6 7 0 2.097937 10.929552 5.983448 7 7 0 2.721427 12.601905 4.591113 8 7 0 -0.484287 7.381156 6.490648 9 7 0 3.759690 4.203441 11.983760 10 6 0 3.035313 11.794280 5.636927 11 6 0 1.504546 12.195393 4.278947 12 6 0 -0.112851 10.439035 5.104447 13 6 0 -0.055272 9.197292 4.171209 14 6 0 -1.348772 8.336829 4.372332 15 6 0 -1.355682 7.109369 3.451679 16 6 0 -1.468506 7.891452 5.803968 17 6 0 -2.181128 7.280779 8.049670 18 6 0 -0.860605 7.035206 7.770817 19 6 0 2.978831 4.687704 11.271177 20 6 0 0.126612 6.441838 8.683643 21 6 0 -0.106619 6.377059 10.065285 22 6 0 0.822428 5.801255 10.916236 23 6 0 2.016672 5.281568 10.396187 24 6 0 2.265157 5.349571 9.018673 25 6 0 1.326795 5.924745 8.175832 26 6 0 0.059176 9.650888 2.719800 27 6 0 1.176789 9.302223 1.959865 28 6 0 1.284515 9.731903 0.645655 29 6 0 0.311473 10.509838 0.036798 30 6 0 -0.808049 10.865453 0.782485 31 6 0 -0.913195 10.435047 2.095239 32 1 0 3.978287 11.847475 6.164148 33 1 0 0.877823 12.587128 3.489887 34 1 0 0.930480 8.013153 5.323461 35 1 0 -2.212017 8.965303 4.135447 36 1 0 -2.731217 7.072875 8.956082 37 1 0 -1.014777 6.796914 10.485663 38 1 0 0.635299 5.758290 11.983829 39 1 0 3.189827 4.949226 8.616821 40 1 0 1.514923 5.971688 7.109110 41 1 0 1.957085 8.698098 2.405429 42 1 0 0.430831 10.827305 -0.992945 43 1 0 -1.601444 11.471643 0.359176 44 1 0 -0.937906 11.093217 4.816793 45 1 0 -0.267793 10.114803 6.135100 46 1 0 -0.468131 6.498718 3.631732 47 1 0 -2.243975 6.499163 3.635058 48 1 0 -1.360432 7.415293 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909568 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435512 3.911135 5.614118 2.839497 0.000000 6 N 5.901482 5.210512 6.244995 3.094270 1.350156 7 N 7.622759 5.378603 5.668857 4.478055 2.191980 8 N 2.556528 5.269445 7.420398 2.777059 4.368173 9 N 9.351331 12.707426 13.182715 9.039075 10.166466 10 C 7.187340 5.883319 6.222976 4.058811 2.081342 11 C 6.600498 4.068702 5.244373 3.787527 1.347137 12 C 4.086379 3.019576 5.827837 2.423105 1.444259 13 C 4.035698 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846806 15 C 3.717678 3.812071 5.601636 2.954920 5.055370 16 C 1.739097 4.227700 7.165648 2.938620 4.256624 17 C 1.715562 6.333318 9.534108 4.991317 5.910091 18 C 2.544038 6.352749 8.790159 4.090192 5.328086 19 C 8.191612 11.589318 12.279609 8.003521 9.164545 20 C 3.984007 7.639902 9.493462 4.770417 6.039043 21 C 4.701756 8.728515 10.848160 6.091714 7.029825 22 C 6.076025 9.956757 11.648551 6.980413 7.942012 23 C 6.766863 10.229111 11.236553 6.788436 7.994268 24 C 6.296974 9.321835 9.933930 5.631905 7.136072 25 C 4.981516 8.000388 8.992364 4.493171 6.111254 26 C 5.262794 2.376571 3.625742 2.356062 3.029709 27 C 6.423863 3.626120 2.347927 2.645132 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835976 3.617952 2.350964 4.944110 5.172421 30 C 6.920042 2.344263 3.608636 4.795567 4.737574 31 C 5.599673 1.355821 4.067471 3.684480 3.704408 32 H 7.964614 6.958425 6.885660 4.787619 3.123314 33 H 6.800485 3.471071 5.011617 4.268143 2.137364 34 H 4.126050 4.785561 5.738251 0.976084 3.200980 35 H 2.840241 2.287402 6.227320 3.355912 4.121971 36 H 2.450495 7.242856 10.613646 6.055385 6.833729 37 H 4.426248 8.734597 11.373289 6.590888 7.275814 38 H 6.774122 10.818136 12.696028 8.001186 8.788907 39 H 7.122379 9.764984 9.777250 5.820673 7.467567 40 H 4.923663 7.381811 7.984346 3.644933 5.616464 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869626 4.505945 2.593898 5.987968 6.142125 43 H 7.358557 2.554592 4.508891 5.765124 5.469809 44 H 4.161934 2.314433 6.137408 3.360147 2.074142 45 H 3.484467 3.837614 6.773776 2.732960 2.039984 46 H 4.214190 4.653053 5.476697 2.616752 5.173928 47 H 3.468739 4.393655 6.576748 3.938782 5.960585 48 H 4.611248 3.474210 4.883684 3.353694 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414129 0.000000 9 N 9.165464 11.236699 7.634362 0.000000 10 C 1.321554 1.358127 5.708948 9.921081 0.000000 11 C 2.204493 1.320416 5.658971 11.327891 2.085245 12 C 2.429163 3.602034 3.377890 10.060027 3.468597 13 C 3.304731 4.413362 2.976945 10.026387 4.294694 14 C 4.604097 5.899598 2.479498 10.055601 5.724803 15 C 5.738566 6.934629 3.173095 10.363776 6.782665 16 C 4.688474 6.419885 1.304078 8.895240 5.961910 17 C 5.991095 8.019416 2.306489 7.761468 7.307823 18 C 5.207071 7.343678 1.378451 6.864029 6.510027 19 C 8.227801 10.359733 6.488553 1.162767 9.069255 20 C 5.596137 7.837620 2.462670 5.394483 6.811142 21 C 6.499743 8.758602 3.732140 4.832547 7.669966 22 C 7.229022 9.479568 4.877440 3.510003 8.287600 23 C 7.167886 9.369253 5.090806 2.592461 8.130413 24 C 6.354270 8.509278 4.251787 3.512689 7.318718 25 C 5.518089 7.705820 2.870714 4.835512 6.619405 26 C 4.054988 4.392937 4.434674 11.366153 4.686273 27 C 4.436883 4.494137 5.194003 11.538953 4.815106 28 C 5.530647 5.086086 6.543593 12.854688 5.677279 29 C 6.223364 5.561152 7.216237 13.942408 6.358502 30 C 5.958093 5.475227 6.695392 13.809967 6.260971 31 C 4.942634 4.912753 5.369343 12.587757 5.475563 32 H 2.100226 2.150186 6.322117 9.609730 1.081661 33 H 3.233278 2.147509 6.161336 12.277510 3.145338 34 H 3.209972 4.980006 1.939926 8.177892 4.338837 35 H 5.084200 6.145842 3.322882 10.951375 6.147522 36 H 6.857933 8.908112 3.349940 7.715721 8.158513 37 H 6.858399 9.077602 4.072211 5.636127 8.055256 38 H 8.055175 10.287820 5.836284 3.489895 9.081653 39 H 6.625042 8.659631 4.892240 3.495313 7.467156 40 H 5.117366 7.194146 2.523081 5.650477 6.195280 41 H 4.219176 4.538848 4.937981 10.732928 4.603422 42 H 7.173545 6.291084 8.289605 14.944957 7.188433 43 H 6.753645 6.154186 7.454869 14.720716 7.032658 44 H 3.256411 3.964567 4.097189 10.995537 4.117109 45 H 2.506689 4.183898 2.765159 9.239677 3.738894 46 H 5.634497 6.952882 2.992049 9.638419 6.658671 47 H 6.632909 7.925447 3.468258 10.536373 7.740584 48 H 6.093634 6.953549 4.180962 11.328244 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534376 0.000000 16 C 5.448728 2.969396 2.523559 1.504088 2.481461 17 C 7.208049 4.788182 4.820243 3.915466 4.674641 18 C 6.664430 4.388020 4.275553 3.671816 4.348052 19 C 10.364853 8.981361 8.941571 8.924030 9.262667 20 C 7.375869 5.370807 5.290337 4.935094 5.478708 21 C 8.362450 6.411677 6.534254 6.147630 6.770245 22 C 9.241423 7.494041 7.602553 7.346151 7.885109 23 C 9.245749 7.690049 7.640432 7.546368 7.933463 24 C 8.361149 6.846805 6.609634 6.600961 6.870138 25 C 7.385007 5.646663 5.353193 5.238647 5.560273 26 C 3.315802 2.517401 1.524938 2.537701 2.999465 27 C 3.722365 3.583839 2.533580 3.623594 3.667087 28 C 4.395226 4.725832 3.809248 4.771640 4.660696 29 C 4.718088 5.085875 4.353233 5.125937 5.099413 30 C 4.397964 4.398236 3.851348 4.424174 4.640330 31 C 3.703090 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581321 4.878675 5.915729 34 H 4.348757 2.649794 1.923948 2.490864 3.089811 35 H 4.926147 2.741778 2.169481 1.093748 2.155305 36 H 8.127575 5.746475 5.879527 4.951718 5.673790 37 H 8.603133 6.560184 6.823107 6.313138 7.049169 38 H 10.077554 8.354341 8.563916 8.277699 8.864932 39 H 8.611868 7.306330 6.952712 7.077459 7.211558 40 H 6.836990 5.159991 4.636949 4.613523 4.786595 41 H 3.993236 3.821020 2.723372 3.863666 3.820095 42 H 5.551340 6.133883 5.437069 6.177025 6.063774 43 H 5.053276 5.079349 4.700523 5.098658 5.352888 44 H 2.733065 1.091520 2.188688 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063204 4.221517 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943479 3.764160 2.453807 2.424596 25 C 4.160215 3.763014 2.486339 3.720302 1.402033 26 C 3.865426 6.248511 5.761993 10.309395 6.772738 27 C 4.874935 7.242069 6.561822 10.547116 7.381996 28 C 6.129810 8.534525 7.914647 11.883449 8.762106 29 C 6.579098 8.991440 8.559316 12.931485 9.557758 30 C 5.873344 8.218711 7.969337 12.748242 9.103310 31 C 4.531327 6.856553 6.616183 11.505549 7.773930 32 H 6.741469 7.896094 7.011005 8.851156 7.099589 33 H 5.736690 7.635846 7.223042 11.285548 8.081090 34 H 2.449660 4.201272 3.186521 7.115453 3.795531 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829302 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072262 4.649486 2.673231 3.408406 39 H 6.186187 5.882598 4.633900 2.675540 3.408173 40 H 3.780177 4.032265 2.685527 4.595045 2.151185 41 H 4.892384 7.140802 6.284264 9.784105 6.917898 42 H 7.643608 10.058283 9.635940 13.949755 10.628321 43 H 6.517760 8.777418 8.669673 13.640839 9.878353 44 H 3.392249 5.150900 5.019929 9.901035 6.141747 45 H 2.548461 3.918944 3.537077 8.146977 4.487906 46 H 2.767501 4.802515 4.192121 8.574522 5.087116 47 H 2.691466 4.483712 4.393809 9.427056 5.577740 48 H 3.436175 5.707920 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043730 9.087563 9.047081 7.939993 6.727502 27 C 8.712150 9.622834 9.383102 8.163013 7.075882 28 C 10.095526 11.006741 10.743110 9.501259 8.437997 29 C 10.854733 11.865665 11.728575 10.541315 9.396693 30 C 10.334798 11.445412 11.470924 10.378070 9.144929 31 C 8.979948 10.114070 10.200403 9.159582 7.895188 32 H 7.863255 8.312554 8.054143 7.301088 6.793821 33 H 9.097799 10.059911 10.117568 9.212731 8.157635 34 H 5.122233 6.015256 5.862928 4.746644 3.557321 35 H 6.804019 8.074537 8.405271 7.547483 6.171944 36 H 2.933088 4.252953 5.274953 5.285589 4.288876 37 H 1.085240 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061622 8.690711 7.419066 6.433219 42 H 11.932225 12.932251 12.766457 11.558669 10.435723 43 H 11.063355 12.226200 12.334885 11.287926 10.022114 44 H 7.104917 8.264795 8.581051 7.804158 6.566972 45 H 5.426146 6.531044 6.836359 6.118682 4.925838 46 H 6.444850 7.430746 7.308457 6.149027 4.919354 47 H 6.777243 7.931296 8.083844 7.115979 5.805083 48 H 7.833632 8.935937 8.936112 7.822003 6.540064 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657092 6.495061 7.264931 7.268815 33 H 3.143997 3.636062 4.050600 4.069362 3.624411 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041124 4.999206 5.054950 4.101713 36 H 7.302305 8.318026 9.605193 10.031167 9.213572 37 H 8.343092 9.152528 10.522674 11.167969 10.523659 38 H 10.065112 10.645776 12.031844 12.861324 12.395018 39 H 8.165872 8.204631 9.489136 10.621776 10.600074 40 H 5.909464 6.141785 7.481214 8.488858 8.328945 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980155 4.918407 4.974901 4.042819 45 H 3.462138 4.492181 5.717541 6.138476 5.431928 46 H 3.323530 3.655207 4.737289 5.442465 5.225143 47 H 4.009436 4.729169 5.642462 5.963498 5.409579 48 H 2.667162 3.192815 3.930584 4.238960 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436906 4.969698 4.928084 0.000000 35 H 2.830113 7.123371 4.804319 3.491884 0.000000 36 H 7.853699 8.695352 8.562211 5.242908 5.204745 37 H 9.145795 8.313504 9.276282 5.649035 6.816197 38 H 11.047811 9.062143 10.901326 7.037901 8.943671 39 H 9.458334 7.363634 9.485166 5.033738 8.086502 40 H 7.138364 6.440962 7.567610 2.774472 5.629785 41 H 3.369232 5.303942 4.179164 3.168277 4.521701 42 H 3.390745 8.052898 4.836585 6.932971 6.062351 43 H 2.135914 8.060543 4.146375 6.558652 4.573266 44 H 2.800118 5.152982 2.699875 3.637908 2.572083 45 H 4.103606 4.586086 3.797628 2.551773 3.016616 46 H 4.248951 7.402226 6.237022 2.666753 3.062500 47 H 4.430937 8.585877 6.843246 3.901287 2.516596 48 H 3.068134 7.892715 5.739314 3.759893 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315586 0.000000 38 H 4.714745 2.458860 0.000000 39 H 6.299504 4.958348 4.303132 0.000000 40 H 4.759582 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816839 10.106203 7.359014 5.454671 42 H 11.094027 12.251215 13.933176 11.597908 9.507659 43 H 9.722775 11.168841 13.144504 11.562306 9.247857 44 H 6.042585 7.113383 9.072091 8.320278 6.123818 45 H 4.824907 5.522117 7.348634 6.693076 4.614344 46 H 5.813770 6.882159 8.457146 6.374378 4.037625 47 H 5.373998 6.966375 8.862342 7.533026 5.145540 48 H 6.704002 8.113988 9.926097 8.087159 5.701082 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464555 5.974714 4.522592 0.000000 45 H 4.568105 7.197552 6.081196 1.773212 0.000000 46 H 3.496107 6.397846 6.060033 4.768069 4.402619 47 H 4.898593 6.877922 5.989140 4.920127 4.819581 48 H 3.556898 5.136203 4.548394 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717359118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2121 319. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000000820 -0.000000632 2 9 0.000000063 -0.000000013 -0.000000094 3 9 0.000000795 0.000001216 0.000000465 4 8 0.000000165 0.000000323 0.000000067 5 7 -0.000000655 0.000000316 0.000000830 6 7 -0.000000544 -0.000000015 0.000000389 7 7 -0.000000503 0.000000743 0.000001295 8 7 0.000000096 -0.000000364 -0.000000312 9 7 -0.000000299 -0.000000435 -0.000000054 10 6 -0.000000623 0.000000650 0.000000844 11 6 -0.000000278 0.000000007 0.000000599 12 6 -0.000000290 0.000000153 0.000000291 13 6 0.000000151 0.000000143 0.000000005 14 6 0.000000228 -0.000000144 -0.000000282 15 6 0.000000577 0.000000024 -0.000000516 16 6 -0.000000128 -0.000000252 -0.000000513 17 6 -0.000000172 -0.000000868 -0.000000664 18 6 -0.000000184 -0.000000598 -0.000000189 19 6 -0.000000240 -0.000000440 -0.000000096 20 6 -0.000000154 -0.000000541 -0.000000426 21 6 -0.000000440 -0.000000761 -0.000000504 22 6 -0.000000557 -0.000000721 -0.000000284 23 6 -0.000000217 -0.000000494 -0.000000257 24 6 -0.000000030 -0.000000186 -0.000000282 25 6 -0.000000074 -0.000000205 -0.000000191 26 6 0.000000313 0.000000381 0.000000083 27 6 0.000000389 0.000000702 0.000000326 28 6 0.000000632 0.000000898 0.000000349 29 6 0.000000575 0.000000836 0.000000286 30 6 0.000000327 0.000000539 0.000000218 31 6 0.000000245 0.000000284 0.000000137 32 1 -0.000000758 0.000000536 0.000001121 33 1 -0.000000419 0.000000415 0.000000694 34 1 0.000000113 0.000000104 0.000000013 35 1 0.000000176 -0.000000264 -0.000000353 36 1 -0.000000326 -0.000001084 -0.000000781 37 1 -0.000000533 -0.000001040 -0.000000485 38 1 -0.000000618 -0.000000971 -0.000000334 39 1 0.000000128 0.000000018 -0.000000069 40 1 0.000000198 -0.000000044 -0.000000196 41 1 0.000000479 0.000000757 0.000000299 42 1 0.000000687 0.000001025 0.000000352 43 1 0.000000335 0.000000454 0.000000115 44 1 -0.000000317 -0.000000175 0.000000243 45 1 -0.000000391 -0.000000205 0.000000154 46 1 0.000000690 0.000000130 -0.000000445 47 1 0.000000679 -0.000000178 -0.000000754 48 1 0.000000716 0.000000163 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000489 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 0.000000046 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= -3.41D-11 DEPred=-4.81D-12 R= 7.08D+00 Trust test= 7.08D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.39241003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 -0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24155 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.900563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017277 10.804805 2.789888 3 9 0 2.371014 9.380275 -0.060158 4 8 0 1.086112 8.435271 4.457242 5 7 0 1.114039 11.201014 5.099610 6 7 0 2.097950 10.929546 5.983434 7 7 0 2.721428 12.601907 4.591103 8 7 0 -0.484288 7.381158 6.490650 9 7 0 3.759690 4.203449 11.983765 10 6 0 3.035322 11.794278 5.636911 11 6 0 1.504547 12.195392 4.278942 12 6 0 -0.112844 10.439032 5.104450 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348772 8.336831 4.372333 15 6 0 -1.355686 7.109371 3.451679 16 6 0 -1.468508 7.891452 5.803969 17 6 0 -2.181131 7.280774 8.049669 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978831 4.687711 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106631 6.377041 10.065284 22 6 0 0.822417 5.801238 10.916236 23 6 0 2.016671 5.281572 10.396191 24 6 0 2.265165 5.349592 9.018679 25 6 0 1.326803 5.924764 8.175837 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176787 9.302220 1.959864 28 6 0 1.284512 9.731900 0.645654 29 6 0 0.311472 10.509840 0.036799 30 6 0 -0.808047 10.865458 0.782489 31 6 0 -0.913193 10.435051 2.095242 32 1 0 3.978299 11.847473 6.164127 33 1 0 0.877818 12.587128 3.489887 34 1 0 0.930480 8.013148 5.323459 35 1 0 -2.212016 8.965307 4.135450 36 1 0 -2.731222 7.072868 8.956080 37 1 0 -1.014797 6.796879 10.485661 38 1 0 0.635280 5.758259 11.983828 39 1 0 3.189843 4.949263 8.616829 40 1 0 1.514938 5.971721 7.109117 41 1 0 1.957081 8.698091 2.405426 42 1 0 0.430830 10.827307 -0.992943 43 1 0 -1.601441 11.471651 0.359181 44 1 0 -0.937902 11.093215 4.816804 45 1 0 -0.267779 10.114798 6.135104 46 1 0 -0.468136 6.498719 3.631732 47 1 0 -2.243980 6.499167 3.635059 48 1 0 -1.360437 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911130 5.614115 2.839499 0.000000 6 N 5.901497 5.210508 6.244983 3.094267 1.350156 7 N 7.622768 5.378594 5.668856 4.478061 2.191980 8 N 2.556527 5.269446 7.420398 2.777060 4.368174 9 N 9.351332 12.707424 13.182717 9.039075 10.166463 10 C 7.187353 5.883312 6.222967 4.058814 2.081342 11 C 6.600503 4.068692 5.244372 3.787531 1.347137 12 C 4.086384 3.019578 5.827838 2.423105 1.444258 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006980 5.879844 2.438352 3.846806 15 C 3.717675 3.812073 5.601634 2.954918 5.055369 16 C 1.739097 4.227701 7.165648 2.938621 4.256626 17 C 1.715562 6.333320 9.534109 4.991320 5.910100 18 C 2.544038 6.352750 8.790160 4.090194 5.328091 19 C 8.191613 11.589317 12.279611 8.003521 9.164543 20 C 3.984007 7.639902 9.493463 4.770419 6.039046 21 C 4.701755 8.728519 10.848167 6.091723 7.029842 22 C 6.076025 9.956760 11.648557 6.980420 7.942025 23 C 6.766863 10.229109 11.236554 6.788436 7.994267 24 C 6.296974 9.321829 9.933926 5.631899 7.136059 25 C 4.981517 8.000382 8.992360 4.493164 6.111240 26 C 5.262795 2.376571 3.625742 2.356061 3.029706 27 C 6.423863 3.626120 2.347927 2.645131 3.669791 28 C 7.592984 4.080524 1.342497 4.030981 4.693089 29 C 7.835976 3.617952 2.350964 4.944109 5.172416 30 C 6.920044 2.344263 3.608636 4.795567 4.737568 31 C 5.599675 1.355821 4.067471 3.684480 3.704403 32 H 7.964630 6.958417 6.885648 4.787622 3.123314 33 H 6.800486 3.471058 5.011623 4.268148 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200983 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613646 6.055388 6.833738 37 H 4.426248 8.734606 11.373300 6.590901 7.275843 38 H 6.774121 10.818142 12.696037 8.001196 8.788927 39 H 7.122380 9.764974 9.777242 5.820662 7.467542 40 H 4.923664 7.381801 7.984336 3.644916 5.616436 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142120 43 H 7.358559 2.554592 4.508891 5.765124 5.469803 44 H 4.161933 2.314437 6.137414 3.360147 2.074142 45 H 3.484479 3.837619 6.773775 2.732957 2.039983 46 H 4.214187 4.653055 5.476695 2.616751 5.173927 47 H 3.468733 4.393658 6.576746 3.938781 5.960585 48 H 4.611245 3.474213 4.883682 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417724 6.414134 0.000000 9 N 9.165464 11.236705 7.634363 0.000000 10 C 1.321554 1.358127 5.708955 9.921086 0.000000 11 C 2.204493 1.320416 5.658972 11.327891 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468596 13 C 3.304728 4.413363 2.976944 10.026385 4.294694 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934629 3.173097 10.363780 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991111 8.019427 2.306489 7.761469 7.307839 18 C 5.207082 7.343687 1.378452 6.864030 6.510039 19 C 8.227802 10.359739 6.488553 1.162767 9.069261 20 C 5.596146 7.837629 2.462670 5.394484 6.811154 21 C 6.499768 8.758626 3.732142 4.832547 7.669995 22 C 7.229043 9.479590 4.877441 3.510004 8.287626 23 C 7.167889 9.369260 5.090806 2.592462 8.130421 24 C 6.354255 8.509269 4.251786 3.512689 7.318707 25 C 5.518074 7.705811 2.870712 4.835513 6.619394 26 C 4.054981 4.392933 4.434674 11.366153 4.686267 27 C 4.436874 4.494137 5.194004 11.538953 4.815100 28 C 5.530636 5.086082 6.543594 12.854689 5.677269 29 C 6.223353 5.561143 7.216237 13.942409 6.358490 30 C 5.958084 5.475216 6.695392 13.809967 6.260959 31 C 4.942626 4.912744 5.369343 12.587756 5.475554 32 H 2.100226 2.150186 6.322126 9.609739 1.081661 33 H 3.233278 2.147509 6.161335 12.277510 3.145338 34 H 3.209974 4.980014 1.939927 8.177892 4.338843 35 H 5.084201 6.145840 3.322882 10.951375 6.147522 36 H 6.857951 8.908124 3.349940 7.715724 8.158531 37 H 6.858438 9.077639 4.072214 5.636127 8.055299 38 H 8.055205 10.287852 5.836286 3.489896 9.081689 39 H 6.625012 8.659609 4.892238 3.495314 7.467129 40 H 5.117333 7.194121 2.523077 5.650477 6.195251 41 H 4.219168 4.538852 4.937981 10.732930 4.603420 42 H 7.173534 6.291074 8.289605 14.944958 7.188420 43 H 6.753636 6.154172 7.454870 14.720715 7.032645 44 H 3.256412 3.964566 4.097181 10.995526 4.117108 45 H 2.506690 4.183898 2.765155 9.239664 3.738894 46 H 5.634495 6.952885 2.992052 9.638425 6.658672 47 H 6.632910 7.925448 3.468260 10.536379 7.740585 48 H 6.093631 6.953548 4.180964 11.328249 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969396 2.523560 1.504088 2.481460 17 C 7.208056 4.788186 4.820245 3.915466 4.674638 18 C 6.664434 4.388019 4.275554 3.671817 4.348053 19 C 10.364854 8.981354 8.941570 8.924031 9.262671 20 C 7.375873 5.370804 5.290337 4.935094 5.478710 21 C 8.362467 6.411684 6.534260 6.147632 6.770245 22 C 9.241438 7.494045 7.602557 7.346152 7.885109 23 C 9.245751 7.690043 7.640431 7.546369 7.933466 24 C 8.361137 6.846789 6.609626 6.600960 6.870143 25 C 7.384995 5.646647 5.353185 5.238646 5.560279 26 C 3.315797 2.517402 1.524938 2.537701 2.999465 27 C 3.722364 3.583840 2.533580 3.623594 3.667085 28 C 4.395223 4.725833 3.809248 4.771639 4.660695 29 C 4.718080 5.085877 4.353233 5.125937 5.099413 30 C 4.397954 4.398238 3.851349 4.424174 4.640331 31 C 3.703081 3.113825 2.564708 3.126884 3.618822 32 H 3.129604 4.454669 5.221577 6.626675 7.632717 33 H 1.081136 2.864008 3.581320 4.878672 5.915726 34 H 4.348762 2.649793 1.923948 2.490864 3.089810 35 H 4.926142 2.741779 2.169480 1.093748 2.155305 36 H 8.127583 5.746479 5.879529 4.951717 5.673787 37 H 8.603162 6.560200 6.823119 6.313142 7.049166 38 H 10.077577 8.354350 8.563924 8.277702 8.864931 39 H 8.611845 7.306307 6.952700 7.077457 7.211566 40 H 6.836964 5.159965 4.636934 4.613520 4.786604 41 H 3.993239 3.821020 2.723372 3.863664 3.820092 42 H 5.551333 6.133885 5.437070 6.177025 6.063774 43 H 5.053265 5.079350 4.700523 5.098659 5.352889 44 H 2.733065 1.091520 2.188689 2.822060 4.231916 45 H 3.303838 1.091503 2.178040 2.727100 4.173356 46 H 6.063203 4.221516 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914648 11.883449 8.762108 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773930 32 H 6.741477 7.896113 7.011020 8.851166 7.099604 33 H 5.736688 7.635849 7.223044 11.285548 8.081091 34 H 2.449661 4.201276 3.186524 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685527 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784106 6.917899 42 H 7.643608 10.058284 9.635941 13.949756 10.628322 43 H 6.517761 8.777419 8.669675 13.640838 9.878354 44 H 3.392244 5.150897 5.019923 9.901023 6.141739 45 H 2.548463 3.918950 3.537076 8.146965 4.487900 46 H 2.767501 4.802513 4.192122 8.574527 5.087119 47 H 2.691466 4.483708 4.393809 9.427061 5.577741 48 H 3.436175 5.707918 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087568 9.047081 7.939988 6.727496 27 C 8.712156 9.622840 9.383103 8.163008 7.075876 28 C 10.095533 11.006747 10.743111 9.501255 8.437993 29 C 10.854738 11.865670 11.728575 10.541311 9.396688 30 C 10.334803 11.445417 11.470923 10.378065 9.144924 31 C 8.979954 10.114074 10.200402 9.159576 7.895183 32 H 7.863289 8.312586 8.054155 7.301078 6.793813 33 H 9.097812 10.059922 10.117568 9.212720 8.157623 34 H 5.122241 6.015262 5.862928 4.746637 3.557314 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285593 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061628 8.690712 7.419061 6.433213 42 H 11.932230 12.932256 12.766458 11.558664 10.435718 43 H 11.063360 12.226204 12.334885 11.287921 10.022109 44 H 7.104918 8.264793 8.581041 7.804140 6.566953 45 H 5.426151 6.531045 6.836348 6.118660 4.925817 46 H 6.444849 7.430747 7.308462 6.149034 4.919361 47 H 6.777239 7.931295 8.083848 7.115988 5.805092 48 H 7.833632 8.935938 8.936115 7.822009 6.540069 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657085 6.495050 7.264917 7.268803 33 H 3.143996 3.636066 4.050603 4.069359 3.624402 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343103 9.152539 10.522685 11.167980 10.523670 38 H 10.065120 10.645784 12.031853 12.861332 12.395026 39 H 8.165862 8.204621 9.489127 10.621768 10.600065 40 H 5.909452 6.141773 7.481203 8.488848 8.328935 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974908 4.042825 45 H 3.462139 4.492180 5.717541 6.138478 5.431930 46 H 3.323530 3.655206 4.737288 5.442465 5.225144 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127969 4.160725 0.000000 34 H 4.436906 4.969705 4.928088 0.000000 35 H 2.830113 7.123371 4.804312 3.491884 0.000000 36 H 7.853700 8.695374 8.562214 5.242912 5.204745 37 H 9.145805 8.313553 9.276305 5.649048 6.816200 38 H 11.047818 9.062186 10.901344 7.037910 8.943673 39 H 9.458324 7.363607 9.485146 5.033727 8.086498 40 H 7.138354 6.440933 7.567587 2.774454 5.629782 41 H 3.369232 5.303937 4.179171 3.168276 4.521699 42 H 3.390745 8.052883 4.836583 6.932970 6.062351 43 H 2.135914 8.060530 4.146364 6.558652 4.573267 44 H 2.800123 5.152982 2.699875 3.637906 2.572081 45 H 4.103609 4.586086 3.797628 2.551769 3.016622 46 H 4.248952 7.402228 6.237022 2.666751 3.062500 47 H 4.430938 8.585879 6.843243 3.901286 2.516596 48 H 3.068136 7.892713 5.739311 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816851 10.106213 7.359004 5.454658 42 H 11.094027 12.251226 13.933184 11.597900 9.507649 43 H 9.722776 11.168851 13.144511 11.562297 9.247848 44 H 6.042581 7.113392 9.072094 8.320254 6.123792 45 H 4.824914 5.522134 7.348641 6.693046 4.614312 46 H 5.813767 6.882156 8.457145 6.374388 4.037638 47 H 5.373993 6.966367 8.862337 7.533039 5.145556 48 H 6.703999 8.113987 9.926097 8.087166 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522599 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496104 6.397846 6.060035 4.768068 4.402618 47 H 4.898590 6.877922 5.989142 4.920126 4.819584 48 H 3.556894 5.136203 4.548396 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717510497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3482. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2457 2209. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000206 -0.000000740 -0.000000671 2 9 0.000000043 -0.000000003 -0.000000001 3 9 0.000000768 0.000001228 0.000000493 4 8 0.000000221 0.000000251 0.000000148 5 7 -0.000000213 -0.000000055 0.000000275 6 7 -0.000000555 0.000000543 0.000000940 7 7 -0.000000508 0.000000309 0.000000851 8 7 -0.000000009 -0.000000264 -0.000000289 9 7 -0.000000379 -0.000000359 -0.000000137 10 6 -0.000000554 0.000000347 0.000001020 11 6 -0.000000733 0.000000814 0.000001001 12 6 -0.000000250 -0.000000173 0.000000127 13 6 0.000000048 0.000000149 0.000000085 14 6 0.000000205 -0.000000113 -0.000000335 15 6 0.000000596 -0.000000019 -0.000000510 16 6 0.000000170 -0.000000467 -0.000000308 17 6 -0.000000220 -0.000000837 -0.000000595 18 6 -0.000000059 -0.000000570 -0.000000629 19 6 -0.000000197 -0.000000525 -0.000000042 20 6 -0.000000191 -0.000000531 -0.000000346 21 6 -0.000000379 -0.000000806 -0.000000381 22 6 -0.000000437 -0.000000746 -0.000000335 23 6 -0.000000340 -0.000000409 -0.000000252 24 6 -0.000000043 -0.000000212 -0.000000198 25 6 0.000000028 -0.000000258 -0.000000256 26 6 0.000000223 0.000000359 0.000000165 27 6 0.000000509 0.000000690 0.000000212 28 6 0.000000580 0.000000933 0.000000342 29 6 0.000000560 0.000000837 0.000000320 30 6 0.000000419 0.000000511 0.000000113 31 6 0.000000191 0.000000311 0.000000071 32 1 -0.000000693 0.000000539 0.000001140 33 1 -0.000000397 0.000000417 0.000000723 34 1 0.000000109 0.000000154 0.000000033 35 1 0.000000121 -0.000000243 -0.000000373 36 1 -0.000000350 -0.000001098 -0.000000711 37 1 -0.000000545 -0.000001003 -0.000000493 38 1 -0.000000596 -0.000000953 -0.000000382 39 1 0.000000107 0.000000001 -0.000000065 40 1 0.000000164 -0.000000059 -0.000000186 41 1 0.000000495 0.000000772 0.000000307 42 1 0.000000678 0.000001015 0.000000394 43 1 0.000000338 0.000000441 0.000000140 44 1 -0.000000362 -0.000000098 0.000000134 45 1 -0.000000403 -0.000000226 0.000000127 46 1 0.000000663 0.000000146 -0.000000454 47 1 0.000000665 -0.000000176 -0.000000750 48 1 0.000000720 0.000000178 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000045 Search for a local minimum. Step number 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= 4.09D-11 DEPred=-5.90D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.50700021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.209430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690078 2 9 0 -2.017281 10.804797 2.789883 3 9 0 2.371021 9.380284 -0.060155 4 8 0 1.086115 8.435276 4.457244 5 7 0 1.114030 11.201019 5.099614 6 7 0 2.097937 10.929555 5.983445 7 7 0 2.721420 12.601912 4.591113 8 7 0 -0.484286 7.381155 6.490648 9 7 0 3.759687 4.203435 11.983761 10 6 0 3.035311 11.794285 5.636924 11 6 0 1.504539 12.195399 4.278949 12 6 0 -0.112851 10.439034 5.104447 13 6 0 -0.055271 9.197292 4.171209 14 6 0 -1.348770 8.336828 4.372331 15 6 0 -1.355678 7.109367 3.451679 16 6 0 -1.468505 7.891451 5.803967 17 6 0 -2.181126 7.280782 8.049670 18 6 0 -0.860604 7.035206 7.770817 19 6 0 2.978828 4.687700 11.271177 20 6 0 0.126612 6.441837 8.683643 21 6 0 -0.106615 6.377068 10.065286 22 6 0 0.822431 5.801262 10.916237 23 6 0 2.016670 5.281565 10.396188 24 6 0 2.265151 5.349558 9.018672 25 6 0 1.326791 5.924734 8.175830 26 6 0 0.059177 9.650889 2.719800 27 6 0 1.176790 9.302225 1.959865 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509839 0.036798 30 6 0 -0.808049 10.865452 0.782485 31 6 0 -0.913195 10.435047 2.095239 32 1 0 3.978286 11.847480 6.164143 33 1 0 0.877813 12.587135 3.489891 34 1 0 0.930482 8.013153 5.323461 35 1 0 -2.212016 8.965300 4.135445 36 1 0 -2.731215 7.072879 8.956083 37 1 0 -1.014769 6.796931 10.485665 38 1 0 0.635306 5.758305 11.983832 39 1 0 3.189818 4.949205 8.616819 40 1 0 1.514915 5.971670 7.109108 41 1 0 1.957087 8.698100 2.405429 42 1 0 0.430831 10.827306 -0.992944 43 1 0 -1.601445 11.471642 0.359176 44 1 0 -0.937909 11.093215 4.816795 45 1 0 -0.267792 10.114801 6.135100 46 1 0 -0.468126 6.498717 3.631734 47 1 0 -2.243971 6.499160 3.635057 48 1 0 -1.360427 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435509 3.911133 5.614118 2.839498 0.000000 6 N 5.901481 5.210511 6.244991 3.094269 1.350156 7 N 7.622756 5.378600 5.668859 4.478057 2.191980 8 N 2.556528 5.269445 7.420398 2.777060 4.368175 9 N 9.351331 12.707427 13.182718 9.039077 10.166472 10 C 7.187338 5.883316 6.222973 4.058812 2.081342 11 C 6.600493 4.068699 5.244377 3.787531 1.347137 12 C 4.086375 3.019576 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846806 15 C 3.717681 3.812072 5.601635 2.954919 5.055370 16 C 1.739097 4.227699 7.165648 2.938620 4.256624 17 C 1.715563 6.333315 9.534108 4.991317 5.910089 18 C 2.544038 6.352748 8.790160 4.090192 5.328086 19 C 8.191612 11.589319 12.279612 8.003523 9.164551 20 C 3.984007 7.639901 9.493463 4.770418 6.039045 21 C 4.701756 8.728511 10.848158 6.091712 7.029820 22 C 6.076025 9.956754 11.648550 6.980412 7.942009 23 C 6.766863 10.229111 11.236555 6.788437 7.994272 24 C 6.296973 9.321838 9.933935 5.631910 7.136084 25 C 4.981516 8.000391 8.992369 4.493176 6.111265 26 C 5.262792 2.376571 3.625742 2.356062 3.029709 27 C 6.423862 3.626120 2.347927 2.645132 3.669793 28 C 7.592983 4.080524 1.342497 4.030982 4.693092 29 C 7.835974 3.617952 2.350964 4.944110 5.172420 30 C 6.920041 2.344263 3.608636 4.795567 4.737573 31 C 5.599671 1.355821 4.067471 3.684480 3.704407 32 H 7.964614 6.958422 6.885655 4.787619 3.123314 33 H 6.800479 3.471068 5.011626 4.268148 2.137364 34 H 4.126050 4.785561 5.738251 0.976084 3.200982 35 H 2.840240 2.287402 6.227319 3.355912 4.121971 36 H 2.450495 7.242854 10.613646 6.055385 6.833726 37 H 4.426249 8.734590 11.373284 6.590883 7.275803 38 H 6.774122 10.818132 12.696025 8.001183 8.788900 39 H 7.122378 9.764989 9.777258 5.820681 7.467584 40 H 4.923662 7.381817 7.984354 3.644943 5.616482 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869624 4.505946 2.593898 5.987968 6.142125 43 H 7.358555 2.554592 4.508891 5.765124 5.469808 44 H 4.161928 2.314433 6.137409 3.360147 2.074141 45 H 3.484464 3.837614 6.773776 2.732960 2.039984 46 H 4.214192 4.653054 5.476698 2.616752 5.173928 47 H 3.468743 4.393656 6.576747 3.938782 5.960585 48 H 4.611250 3.474212 4.883683 3.353692 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414132 0.000000 9 N 9.165472 11.236710 7.634363 0.000000 10 C 1.321554 1.358127 5.708952 9.921092 0.000000 11 C 2.204493 1.320416 5.658974 11.327899 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468597 13 C 3.304730 4.413363 2.976945 10.026388 4.294693 14 C 4.604097 5.899598 2.479498 10.055602 5.724803 15 C 5.738565 6.934630 3.173094 10.363774 6.782665 16 C 4.688475 6.419886 1.304078 8.895240 5.961911 17 C 5.991095 8.019414 2.306489 7.761468 7.307823 18 C 5.207073 7.343679 1.378451 6.864030 6.510030 19 C 8.227809 10.359743 6.488553 1.162767 9.069265 20 C 5.596141 7.837624 2.462669 5.394483 6.811147 21 C 6.499739 8.758598 3.732139 4.832547 7.669963 22 C 7.229020 9.479567 4.877439 3.510004 8.287600 23 C 7.167893 9.369261 5.090806 2.592462 8.130421 24 C 6.354284 8.509295 4.251788 3.512689 7.318735 25 C 5.518102 7.705835 2.870715 4.835513 6.619420 26 C 4.054986 4.392936 4.434674 11.366155 4.686271 27 C 4.436880 4.494138 5.194004 11.538955 4.815104 28 C 5.530643 5.086086 6.543594 12.854690 5.677275 29 C 6.223361 5.561150 7.216237 13.942411 6.358498 30 C 5.958091 5.475225 6.695392 13.809969 6.260967 31 C 4.942631 4.912751 5.369343 12.587759 5.475560 32 H 2.100226 2.150186 6.322121 9.609743 1.081661 33 H 3.233278 2.147509 6.161338 12.277517 3.145338 34 H 3.209973 4.980010 1.939927 8.177893 4.338839 35 H 5.084201 6.145842 3.322882 10.951376 6.147523 36 H 6.857933 8.908109 3.349940 7.715721 8.158512 37 H 6.858389 9.077590 4.072209 5.636128 8.055246 38 H 8.055170 10.287814 5.836283 3.489896 9.081648 39 H 6.625062 8.659655 4.892241 3.495314 7.467180 40 H 5.117388 7.194169 2.523082 5.650477 6.195304 41 H 4.219173 4.538850 4.937981 10.732931 4.603421 42 H 7.173542 6.291082 8.289605 14.944959 7.188429 43 H 6.753642 6.154182 7.454869 14.720717 7.032654 44 H 3.256412 3.964567 4.097188 10.995538 4.117109 45 H 2.506690 4.183898 2.765160 9.239678 3.738895 46 H 5.634496 6.952884 2.992047 9.638416 6.658671 47 H 6.632909 7.925448 3.468257 10.536371 7.740584 48 H 6.093633 6.953549 4.180961 11.328242 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534376 0.000000 16 C 5.448728 2.969395 2.523559 1.504088 2.481461 17 C 7.208046 4.788179 4.820242 3.915466 4.674642 18 C 6.664430 4.388019 4.275553 3.671816 4.348052 19 C 10.364860 8.981364 8.941573 8.924031 9.262665 20 C 7.375871 5.370807 5.290337 4.935094 5.478707 21 C 8.362445 6.411671 6.534251 6.147629 6.770245 22 C 9.241420 7.494037 7.602551 7.346150 7.885108 23 C 9.245755 7.690050 7.640433 7.546368 7.933461 24 C 8.361163 6.846811 6.609638 6.600962 6.870134 25 C 7.385020 5.646669 5.353197 5.238648 5.560270 26 C 3.315803 2.517401 1.524938 2.537701 2.999465 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395229 4.725832 3.809248 4.771639 4.660696 29 C 4.718089 5.085876 4.353233 5.125937 5.099413 30 C 4.397963 4.398237 3.851348 4.424174 4.640331 31 C 3.703089 3.113824 2.564708 3.126883 3.618821 32 H 3.129604 4.454669 5.221577 6.626673 7.632716 33 H 1.081136 2.864008 3.581323 4.878676 5.915732 34 H 4.348761 2.649794 1.923948 2.490864 3.089810 35 H 4.926146 2.741778 2.169481 1.093748 2.155305 36 H 8.127571 5.746471 5.879526 4.951718 5.673791 37 H 8.603120 6.560173 6.823101 6.313136 7.049170 38 H 10.077547 8.354334 8.563913 8.277698 8.864932 39 H 8.611888 7.306340 6.952718 7.077461 7.211554 40 H 6.837011 5.160003 4.636957 4.613525 4.786590 41 H 3.993241 3.821020 2.723372 3.863665 3.820095 42 H 5.551341 6.133884 5.437069 6.177025 6.063774 43 H 5.053274 5.079349 4.700523 5.098658 5.352888 44 H 2.733064 1.091520 2.188688 2.822061 4.231917 45 H 3.303837 1.091503 2.178040 2.727098 4.173354 46 H 6.063207 4.221517 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547118 7.381996 28 C 6.129810 8.534525 7.914647 11.883451 8.762107 29 C 6.579097 8.991439 8.559316 12.931487 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741471 7.896095 7.011008 8.851168 7.099595 33 H 5.736690 7.635842 7.223042 11.285555 8.081092 34 H 2.449661 4.201272 3.186521 7.115454 3.795532 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892384 7.140802 6.284265 9.784107 6.917899 42 H 7.643607 10.058282 9.635940 13.949757 10.628322 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392246 5.150895 5.019926 9.901035 6.141745 45 H 2.548460 3.918940 3.537075 8.146978 4.487905 46 H 2.767501 4.802516 4.192120 8.574519 5.087114 47 H 2.691467 4.483714 4.393809 9.427054 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047082 7.939997 6.727506 27 C 8.712147 9.622832 9.383104 8.163017 7.075886 28 C 10.095524 11.006740 10.743112 9.501264 8.438002 29 C 10.854730 11.865663 11.728576 10.541319 9.396697 30 C 10.334795 11.445410 11.470925 10.378074 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863253 8.312555 8.054154 7.301107 6.793839 33 H 9.097793 10.059908 10.117573 9.212743 8.157647 34 H 5.122231 6.015254 5.862929 4.746648 3.557326 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265559 9.061620 8.690712 7.419071 6.433223 42 H 11.932222 12.932249 12.766458 11.558673 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104910 8.264790 8.581051 7.804163 6.566977 45 H 5.426139 6.531039 6.836359 6.118687 4.925844 46 H 6.444849 7.430745 7.308455 6.149022 4.919349 47 H 6.777244 7.931297 8.083841 7.115974 5.805078 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495056 7.264926 7.268811 33 H 3.144002 3.636070 4.050608 4.069367 3.624413 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213571 37 H 8.343086 9.152523 10.522669 11.167964 10.523654 38 H 10.065109 10.645773 12.031841 12.861320 12.395015 39 H 8.165879 8.204639 9.489143 10.621783 10.600081 40 H 5.909471 6.141793 7.481221 8.488865 8.328951 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323531 3.655208 4.737290 5.442466 5.225145 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192814 3.930584 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436906 4.969700 4.928089 0.000000 35 H 2.830112 7.123371 4.804318 3.491884 0.000000 36 H 7.853697 8.695353 8.562205 5.242908 5.204745 37 H 9.145789 8.313495 9.276269 5.649030 6.816195 38 H 11.047807 9.062139 10.901319 7.037898 8.943670 39 H 9.458340 7.363661 9.485185 5.033745 8.086503 40 H 7.138371 6.440987 7.567629 2.774483 5.629787 41 H 3.369232 5.303938 4.179172 3.168277 4.521700 42 H 3.390745 8.052893 4.836591 6.932971 6.062350 43 H 2.135914 8.060539 4.146375 6.558652 4.573265 44 H 2.800119 5.152983 2.699873 3.637908 2.572083 45 H 4.103606 4.586087 3.797628 2.551772 3.016618 46 H 4.248952 7.402225 6.237027 2.666751 3.062500 47 H 4.430937 8.585877 6.843248 3.901286 2.516596 48 H 3.068135 7.892713 5.739318 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217821 8.816835 10.106201 7.359022 5.454680 42 H 11.094026 12.251210 13.933173 11.597915 9.507665 43 H 9.722773 11.168835 13.144500 11.562312 9.247863 44 H 6.042579 7.113371 9.072083 8.320287 6.123828 45 H 4.824903 5.522105 7.348626 6.693084 4.614355 46 H 5.813771 6.882159 8.457146 6.374372 4.037618 47 H 5.374001 6.966379 8.862344 7.533019 5.145532 48 H 6.704004 8.113989 9.926097 8.087155 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974716 4.522594 0.000000 45 H 4.568104 7.197552 6.081196 1.773212 0.000000 46 H 3.496107 6.397847 6.060035 4.768068 4.402618 47 H 4.898592 6.877921 5.989141 4.920126 4.819581 48 H 3.556896 5.136203 4.548395 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716364129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000011 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2957 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1351 731. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 -0.000000831 -0.000000614 2 9 0.000000040 -0.000000002 -0.000000089 3 9 0.000000784 0.000001222 0.000000473 4 8 0.000000128 0.000000340 0.000000085 5 7 -0.000000591 0.000000545 0.000000861 6 7 -0.000000477 -0.000000178 0.000000386 7 7 -0.000000756 0.000000821 0.000001246 8 7 0.000000102 -0.000000369 -0.000000333 9 7 -0.000000296 -0.000000443 -0.000000047 10 6 -0.000000684 0.000000596 0.000000908 11 6 -0.000000131 -0.000000058 0.000000437 12 6 -0.000000323 0.000000161 0.000000356 13 6 0.000000170 0.000000080 -0.000000034 14 6 0.000000238 -0.000000139 -0.000000297 15 6 0.000000590 0.000000043 -0.000000513 16 6 -0.000000107 -0.000000272 -0.000000500 17 6 -0.000000209 -0.000000885 -0.000000613 18 6 -0.000000211 -0.000000557 -0.000000247 19 6 -0.000000343 -0.000000363 -0.000000198 20 6 -0.000000154 -0.000000552 -0.000000363 21 6 -0.000000404 -0.000000780 -0.000000461 22 6 -0.000000521 -0.000000741 -0.000000332 23 6 -0.000000188 -0.000000516 -0.000000220 24 6 -0.000000008 -0.000000206 -0.000000172 25 6 -0.000000075 -0.000000204 -0.000000209 26 6 0.000000302 0.000000404 0.000000079 27 6 0.000000391 0.000000701 0.000000316 28 6 0.000000647 0.000000887 0.000000348 29 6 0.000000553 0.000000849 0.000000300 30 6 0.000000326 0.000000530 0.000000233 31 6 0.000000289 0.000000278 0.000000088 32 1 -0.000000723 0.000000541 0.000001143 33 1 -0.000000370 0.000000374 0.000000744 34 1 0.000000120 0.000000102 0.000000013 35 1 0.000000176 -0.000000262 -0.000000349 36 1 -0.000000320 -0.000001076 -0.000000796 37 1 -0.000000530 -0.000001046 -0.000000498 38 1 -0.000000616 -0.000000970 -0.000000363 39 1 0.000000114 0.000000028 -0.000000073 40 1 0.000000200 -0.000000038 -0.000000210 41 1 0.000000479 0.000000760 0.000000297 42 1 0.000000686 0.000001025 0.000000352 43 1 0.000000343 0.000000450 0.000000114 44 1 -0.000000335 -0.000000160 0.000000229 45 1 -0.000000394 -0.000000211 0.000000172 46 1 0.000000683 0.000000134 -0.000000444 47 1 0.000000678 -0.000000178 -0.000000751 48 1 0.000000714 0.000000164 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001246 RMS 0.000000492 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 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= -2.23D-11 DEPred=-9.21D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.78541665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 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0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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=-1.054170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690077 2 9 0 -2.017277 10.804805 2.789888 3 9 0 2.371015 9.380275 -0.060158 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114039 11.201015 5.099610 6 7 0 2.097951 10.929547 5.983432 7 7 0 2.721425 12.601910 4.591101 8 7 0 -0.484288 7.381157 6.490651 9 7 0 3.759689 4.203447 11.983765 10 6 0 3.035321 11.794281 5.636909 11 6 0 1.504545 12.195392 4.278940 12 6 0 -0.112844 10.439032 5.104450 13 6 0 -0.055271 9.197290 4.171210 14 6 0 -1.348772 8.336831 4.372333 15 6 0 -1.355685 7.109371 3.451680 16 6 0 -1.468507 7.891452 5.803969 17 6 0 -2.181131 7.280774 8.049669 18 6 0 -0.860607 7.035204 7.770818 19 6 0 2.978830 4.687709 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106630 6.377042 10.065284 22 6 0 0.822417 5.801239 10.916236 23 6 0 2.016670 5.281570 10.396191 24 6 0 2.265164 5.349589 9.018679 25 6 0 1.326802 5.924761 8.175837 26 6 0 0.059176 9.650889 2.719802 27 6 0 1.176787 9.302220 1.959865 28 6 0 1.284513 9.731900 0.645655 29 6 0 0.311473 10.509840 0.036800 30 6 0 -0.808047 10.865458 0.782489 31 6 0 -0.913193 10.435051 2.095242 32 1 0 3.978299 11.847477 6.164124 33 1 0 0.877815 12.587128 3.489886 34 1 0 0.930480 8.013148 5.323459 35 1 0 -2.212016 8.965306 4.135450 36 1 0 -2.731222 7.072868 8.956080 37 1 0 -1.014796 6.796882 10.485661 38 1 0 0.635281 5.758262 11.983828 39 1 0 3.189841 4.949258 8.616829 40 1 0 1.514936 5.971716 7.109117 41 1 0 1.957082 8.698092 2.405427 42 1 0 0.430830 10.827307 -0.992943 43 1 0 -1.601441 11.471651 0.359181 44 1 0 -0.937903 11.093214 4.816805 45 1 0 -0.267777 10.114798 6.135104 46 1 0 -0.468135 6.498719 3.631733 47 1 0 -2.243980 6.499167 3.635059 48 1 0 -1.360436 7.415296 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911129 5.614114 2.839500 0.000000 6 N 5.901498 5.210507 6.244981 3.094267 1.350156 7 N 7.622767 5.378591 5.668855 4.478063 2.191980 8 N 2.556527 5.269446 7.420399 2.777060 4.368175 9 N 9.351332 12.707424 13.182718 9.039076 10.166466 10 C 7.187354 5.883310 6.222965 4.058816 2.081342 11 C 6.600503 4.068690 5.244371 3.787531 1.347137 12 C 4.086384 3.019578 5.827838 2.423105 1.444258 13 C 4.035700 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006980 5.879844 2.438352 3.846806 15 C 3.717675 3.812073 5.601634 2.954918 5.055369 16 C 1.739097 4.227701 7.165648 2.938621 4.256627 17 C 1.715562 6.333319 9.534109 4.991320 5.910100 18 C 2.544037 6.352750 8.790161 4.090194 5.328092 19 C 8.191612 11.589317 12.279611 8.003522 9.164546 20 C 3.984007 7.639902 9.493464 4.770419 6.039048 21 C 4.701755 8.728519 10.848166 6.091722 7.029842 22 C 6.076025 9.956760 11.648557 6.980420 7.942025 23 C 6.766863 10.229110 11.236555 6.788437 7.994269 24 C 6.296974 9.321830 9.933927 5.631900 7.136062 25 C 4.981517 8.000383 8.992361 4.493165 6.111243 26 C 5.262795 2.376571 3.625742 2.356061 3.029705 27 C 6.423863 3.626120 2.347927 2.645131 3.669790 28 C 7.592984 4.080524 1.342497 4.030981 4.693088 29 C 7.835976 3.617952 2.350964 4.944109 5.172415 30 C 6.920044 2.344263 3.608636 4.795567 4.737567 31 C 5.599674 1.355821 4.067471 3.684480 3.704402 32 H 7.964631 6.958416 6.885646 4.787623 3.123314 33 H 6.800485 3.471056 5.011622 4.268148 2.137364 34 H 4.126052 4.785562 5.738249 0.976084 3.200984 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613647 6.055388 6.833739 37 H 4.426248 8.734605 11.373299 6.590900 7.275842 38 H 6.774121 10.818142 12.696037 8.001195 8.788927 39 H 7.122380 9.764975 9.777243 5.820663 7.467547 40 H 4.923664 7.381802 7.984338 3.644918 5.616440 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869626 4.505945 2.593898 5.987967 6.142119 43 H 7.358558 2.554592 4.508891 5.765124 5.469802 44 H 4.161932 2.314437 6.137415 3.360147 2.074141 45 H 3.484480 3.837620 6.773774 2.732956 2.039983 46 H 4.214187 4.653055 5.476696 2.616751 5.173928 47 H 3.468734 4.393657 6.576746 3.938781 5.960585 48 H 4.611245 3.474213 4.883682 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417726 6.414136 0.000000 9 N 9.165468 11.236710 7.634363 0.000000 10 C 1.321554 1.358127 5.708957 9.921092 0.000000 11 C 2.204493 1.320416 5.658973 11.327895 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468596 13 C 3.304728 4.413364 2.976945 10.026386 4.294694 14 C 4.604098 5.899598 2.479498 10.055602 5.724805 15 C 5.738565 6.934630 3.173097 10.363780 6.782666 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991113 8.019428 2.306489 7.761469 7.307841 18 C 5.207084 7.343689 1.378452 6.864030 6.510042 19 C 8.227805 10.359744 6.488553 1.162767 9.069266 20 C 5.596149 7.837632 2.462670 5.394484 6.811158 21 C 6.499770 8.758627 3.732141 4.832547 7.669997 22 C 7.229045 9.479593 4.877441 3.510004 8.287629 23 C 7.167893 9.369264 5.090806 2.592462 8.130426 24 C 6.354260 8.509275 4.251786 3.512689 7.318714 25 C 5.518079 7.705817 2.870712 4.835513 6.619400 26 C 4.054979 4.392932 4.434674 11.366153 4.686266 27 C 4.436872 4.494136 5.194004 11.538954 4.815098 28 C 5.530633 5.086081 6.543594 12.854690 5.677267 29 C 6.223351 5.561141 7.216237 13.942409 6.358487 30 C 5.958082 5.475213 6.695392 13.809967 6.260957 31 C 4.942625 4.912742 5.369343 12.587756 5.475553 32 H 2.100226 2.150186 6.322129 9.609746 1.081661 33 H 3.233278 2.147509 6.161335 12.277512 3.145338 34 H 3.209975 4.980017 1.939927 8.177892 4.338845 35 H 5.084201 6.145839 3.322882 10.951375 6.147522 36 H 6.857954 8.908125 3.349940 7.715723 8.158533 37 H 6.858439 9.077638 4.072214 5.636127 8.055299 38 H 8.055206 10.287853 5.836285 3.489896 9.081691 39 H 6.625018 8.659617 4.892238 3.495314 7.467138 40 H 5.117339 7.194128 2.523078 5.650477 6.195259 41 H 4.219166 4.538853 4.937981 10.732930 4.603419 42 H 7.173531 6.291072 8.289606 14.944958 7.188417 43 H 6.753634 6.154169 7.454870 14.720715 7.032643 44 H 3.256412 3.964566 4.097181 10.995525 4.117108 45 H 2.506690 4.183898 2.765155 9.239664 3.738894 46 H 5.634495 6.952886 2.992051 9.638424 6.658673 47 H 6.632910 7.925448 3.468260 10.536378 7.740585 48 H 6.093630 6.953547 4.180964 11.328248 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969396 2.523560 1.504088 2.481460 17 C 7.208056 4.788185 4.820245 3.915466 4.674639 18 C 6.664435 4.388019 4.275554 3.671817 4.348052 19 C 10.364857 8.981355 8.941570 8.924031 9.262671 20 C 7.375875 5.370804 5.290337 4.935094 5.478709 21 C 8.362468 6.411683 6.534260 6.147632 6.770245 22 C 9.241439 7.494044 7.602557 7.346152 7.885109 23 C 9.245754 7.690043 7.640431 7.546369 7.933465 24 C 8.361142 6.846790 6.609627 6.600960 6.870143 25 C 7.384999 5.646648 5.353186 5.238646 5.560278 26 C 3.315796 2.517402 1.524938 2.537701 2.999465 27 C 3.722363 3.583840 2.533580 3.623594 3.667086 28 C 4.395221 4.725833 3.809248 4.771639 4.660695 29 C 4.718078 5.085877 4.353233 5.125937 5.099413 30 C 4.397951 4.398238 3.851349 4.424174 4.640331 31 C 3.703079 3.113825 2.564708 3.126884 3.618822 32 H 3.129604 4.454669 5.221578 6.626676 7.632718 33 H 1.081136 2.864008 3.581320 4.878671 5.915725 34 H 4.348763 2.649793 1.923948 2.490863 3.089809 35 H 4.926141 2.741779 2.169481 1.093748 2.155305 36 H 8.127583 5.746478 5.879529 4.951717 5.673787 37 H 8.603161 6.560198 6.823118 6.313142 7.049167 38 H 10.077578 8.354349 8.563923 8.277701 8.864931 39 H 8.611850 7.306309 6.952701 7.077457 7.211565 40 H 6.836970 5.159968 4.636936 4.613521 4.786603 41 H 3.993239 3.821020 2.723372 3.863664 3.820092 42 H 5.551330 6.133885 5.437070 6.177025 6.063774 43 H 5.053262 5.079350 4.700524 5.098659 5.352889 44 H 2.733065 1.091520 2.188689 2.822059 4.231916 45 H 3.303838 1.091504 2.178040 2.727101 4.173356 46 H 6.063203 4.221516 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880294 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547117 7.381997 28 C 6.129810 8.534526 7.914649 11.883450 8.762108 29 C 6.579098 8.991441 8.559317 12.931486 9.557759 30 C 5.873345 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505548 7.773931 32 H 6.741479 7.896115 7.011023 8.851172 7.099608 33 H 5.736688 7.635848 7.223044 11.285551 8.081092 34 H 2.449661 4.201276 3.186524 7.115453 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162435 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032267 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643608 10.058284 9.635941 13.949756 10.628323 43 H 6.517761 8.777419 8.669674 13.640839 9.878354 44 H 3.392243 5.150896 5.019922 9.901023 6.141738 45 H 2.548464 3.918951 3.537076 8.146965 4.487899 46 H 2.767501 4.802513 4.192121 8.574526 5.087118 47 H 2.691466 4.483708 4.393809 9.427061 5.577741 48 H 3.436175 5.707918 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087567 9.047081 7.939988 6.727497 27 C 8.712156 9.622839 9.383103 8.163009 7.075877 28 C 10.095532 11.006747 10.743111 9.501256 8.437993 29 C 10.854738 11.865670 11.728576 10.541312 9.396689 30 C 10.334803 11.445416 11.470924 10.378066 9.144925 31 C 8.979953 10.114074 10.200403 9.159577 7.895183 32 H 7.863292 8.312590 8.054161 7.301086 6.793820 33 H 9.097812 10.059923 10.117570 9.212723 8.157626 34 H 5.122241 6.015262 5.862929 4.746638 3.557315 35 H 6.804021 8.074538 8.405271 7.547481 6.171942 36 H 2.933086 4.252953 5.274955 5.285592 4.288879 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061628 8.690712 7.419062 6.433214 42 H 11.932230 12.932256 12.766458 11.558665 10.435719 43 H 11.063360 12.226204 12.334885 11.287921 10.022110 44 H 7.104916 8.264792 8.581040 7.804140 6.566954 45 H 5.426150 6.531044 6.836347 6.118661 4.925817 46 H 6.444849 7.430747 7.308461 6.149033 4.919360 47 H 6.777240 7.931295 8.083847 7.115987 5.805091 48 H 7.833632 8.935938 8.936115 7.822008 6.540068 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661084 5.657083 6.495047 7.264914 7.268800 33 H 3.143995 3.636065 4.050602 4.069357 3.624400 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343102 9.152538 10.522684 11.167979 10.523668 38 H 10.065120 10.645784 12.031853 12.861331 12.395025 39 H 8.165863 8.204623 9.489128 10.621769 10.600066 40 H 5.909453 6.141775 7.481205 8.488849 8.328936 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974909 4.042826 45 H 3.462139 4.492179 5.717541 6.138478 5.431931 46 H 3.323530 3.655206 4.737288 5.442465 5.225145 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517471 0.000000 33 H 3.127966 4.160725 0.000000 34 H 4.436906 4.969708 4.928089 0.000000 35 H 2.830113 7.123371 4.804311 3.491884 0.000000 36 H 7.853700 8.695377 8.562213 5.242912 5.204745 37 H 9.145804 8.313554 9.276303 5.649047 6.816200 38 H 11.047817 9.062189 10.901344 7.037910 8.943673 39 H 9.458325 7.363617 9.485150 5.033728 8.086499 40 H 7.138355 6.440942 7.567591 2.774456 5.629782 41 H 3.369232 5.303937 4.179171 3.168276 4.521699 42 H 3.390745 8.052880 4.836581 6.932970 6.062351 43 H 2.135914 8.060527 4.146361 6.558652 4.573267 44 H 2.800124 5.152981 2.699875 3.637906 2.572081 45 H 4.103609 4.586086 3.797628 2.551768 3.016623 46 H 4.248952 7.402229 6.237021 2.666751 3.062500 47 H 4.430938 8.585880 6.843241 3.901285 2.516596 48 H 3.068136 7.892713 5.739310 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315579 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299508 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816850 10.106212 7.359006 5.454660 42 H 11.094027 12.251225 13.933184 11.597901 9.507651 43 H 9.722775 11.168850 13.144511 11.562298 9.247849 44 H 6.042580 7.113389 9.072091 8.320255 6.123794 45 H 4.824915 5.522132 7.348639 6.693047 4.614314 46 H 5.813767 6.882156 8.457145 6.374387 4.037636 47 H 5.373993 6.966368 8.862338 7.533038 5.145554 48 H 6.704000 8.113987 9.926097 8.087165 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974722 4.522600 0.000000 45 H 4.568101 7.197554 6.081200 1.773212 0.000000 46 H 3.496104 6.397847 6.060035 4.768067 4.402618 47 H 4.898590 6.877922 5.989142 4.920125 4.819584 48 H 3.556894 5.136203 4.548396 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717199872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000010 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3286 1975. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000198 -0.000000728 -0.000000691 2 9 0.000000054 -0.000000010 0.000000007 3 9 0.000000771 0.000001224 0.000000491 4 8 0.000000251 0.000000234 0.000000141 5 7 -0.000000233 -0.000000244 0.000000190 6 7 -0.000000598 0.000000709 0.000000987 7 7 -0.000000364 0.000000233 0.000000799 8 7 -0.000000025 -0.000000231 -0.000000324 9 7 -0.000000344 -0.000000376 -0.000000107 10 6 -0.000000513 0.000000348 0.000001012 11 6 -0.000000812 0.000000935 0.000001189 12 6 -0.000000239 -0.000000212 0.000000065 13 6 0.000000012 0.000000153 0.000000114 14 6 0.000000195 -0.000000121 -0.000000319 15 6 0.000000589 -0.000000028 -0.000000499 16 6 0.000000160 -0.000000469 -0.000000329 17 6 -0.000000238 -0.000000810 -0.000000635 18 6 -0.000000045 -0.000000608 -0.000000579 19 6 -0.000000450 -0.000000380 -0.000000267 20 6 -0.000000164 -0.000000530 -0.000000383 21 6 -0.000000380 -0.000000822 -0.000000311 22 6 -0.000000238 -0.000000829 -0.000000372 23 6 -0.000000256 -0.000000453 -0.000000196 24 6 -0.000000082 -0.000000223 -0.000000024 25 6 0.000000123 -0.000000305 -0.000000234 26 6 0.000000221 0.000000348 0.000000180 27 6 0.000000522 0.000000689 0.000000209 28 6 0.000000568 0.000000945 0.000000341 29 6 0.000000581 0.000000826 0.000000309 30 6 0.000000422 0.000000518 0.000000099 31 6 0.000000158 0.000000316 0.000000091 32 1 -0.000000708 0.000000539 0.000001121 33 1 -0.000000419 0.000000435 0.000000707 34 1 0.000000110 0.000000159 0.000000033 35 1 0.000000124 -0.000000239 -0.000000375 36 1 -0.000000354 -0.000001104 -0.000000687 37 1 -0.000000569 -0.000000987 -0.000000492 38 1 -0.000000616 -0.000000936 -0.000000422 39 1 0.000000053 0.000000025 -0.000000070 40 1 0.000000149 -0.000000057 -0.000000187 41 1 0.000000491 0.000000770 0.000000307 42 1 0.000000678 0.000001014 0.000000396 43 1 0.000000333 0.000000442 0.000000143 44 1 -0.000000368 -0.000000093 0.000000136 45 1 -0.000000400 -0.000000218 0.000000110 46 1 0.000000662 0.000000146 -0.000000458 47 1 0.000000670 -0.000000175 -0.000000755 48 1 0.000000719 0.000000179 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000063 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= 4.87D-11 DEPred=-1.05D-11 R=-4.62D+00 Trust test=-4.62D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-8.60083871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 -0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24155 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00001 -0.00001 3.11226 D10 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00409 D11 -3.13706 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0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-1.624298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962498 7.976571 6.690078 2 9 0 -2.017281 10.804795 2.789883 3 9 0 2.371023 9.380286 -0.060154 4 8 0 1.086115 8.435277 4.457244 5 7 0 1.114028 11.201020 5.099615 6 7 0 2.097935 10.929556 5.983446 7 7 0 2.721417 12.601915 4.591115 8 7 0 -0.484286 7.381153 6.490647 9 7 0 3.759685 4.203432 11.983760 10 6 0 3.035308 11.794288 5.636925 11 6 0 1.504535 12.195402 4.278952 12 6 0 -0.112853 10.439034 5.104447 13 6 0 -0.055271 9.197291 4.171209 14 6 0 -1.348769 8.336826 4.372330 15 6 0 -1.355675 7.109365 3.451678 16 6 0 -1.468504 7.891450 5.803966 17 6 0 -2.181125 7.280784 8.049671 18 6 0 -0.860603 7.035206 7.770816 19 6 0 2.978827 4.687697 11.271176 20 6 0 0.126613 6.441837 8.683642 21 6 0 -0.106610 6.377076 10.065286 22 6 0 0.822435 5.801270 10.916238 23 6 0 2.016670 5.281563 10.396187 24 6 0 2.265147 5.349548 9.018671 25 6 0 1.326787 5.924724 8.175829 26 6 0 0.059177 9.650889 2.719800 27 6 0 1.176792 9.302226 1.959866 28 6 0 1.284517 9.731906 0.645656 29 6 0 0.311474 10.509840 0.036798 30 6 0 -0.808049 10.865452 0.782485 31 6 0 -0.913195 10.435046 2.095238 32 1 0 3.978283 11.847482 6.164144 33 1 0 0.877809 12.587139 3.489895 34 1 0 0.930483 8.013154 5.323461 35 1 0 -2.212015 8.965297 4.135444 36 1 0 -2.731214 7.072883 8.956084 37 1 0 -1.014760 6.796947 10.485666 38 1 0 0.635313 5.758319 11.983833 39 1 0 3.189809 4.949187 8.616817 40 1 0 1.514907 5.971654 7.109106 41 1 0 1.957089 8.698102 2.405430 42 1 0 0.430832 10.827307 -0.992944 43 1 0 -1.601445 11.471640 0.359176 44 1 0 -0.937911 11.093214 4.816794 45 1 0 -0.267794 10.114801 6.135100 46 1 0 -0.468123 6.498716 3.631734 47 1 0 -2.243967 6.499158 3.635055 48 1 0 -1.360423 7.415288 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909563 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790712 0.000000 5 N 5.435505 3.911133 5.614119 2.839499 0.000000 6 N 5.901477 5.210510 6.244991 3.094268 1.350156 7 N 7.622752 5.378600 5.668860 4.478058 2.191980 8 N 2.556528 5.269445 7.420398 2.777060 4.368176 9 N 9.351331 12.707427 13.182718 9.039077 10.166473 10 C 7.187334 5.883316 6.222973 4.058812 2.081342 11 C 6.600489 4.068699 5.244380 3.787533 1.347137 12 C 4.086371 3.019576 5.827838 2.423105 1.444259 13 C 4.035695 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846806 15 C 3.717683 3.812072 5.601636 2.954919 5.055370 16 C 1.739097 4.227698 7.165648 2.938620 4.256623 17 C 1.715563 6.333314 9.534108 4.991316 5.910085 18 C 2.544038 6.352747 8.790160 4.090192 5.328085 19 C 8.191611 11.589319 12.279612 8.003523 9.164552 20 C 3.984007 7.639901 9.493463 4.770418 6.039045 21 C 4.701756 8.728508 10.848156 6.091709 7.029814 22 C 6.076025 9.956751 11.648548 6.980409 7.942004 23 C 6.766862 10.229111 11.236555 6.788437 7.994273 24 C 6.296973 9.321840 9.933938 5.631913 7.136091 25 C 4.981516 8.000393 8.992372 4.493180 6.111273 26 C 5.262791 2.376571 3.625742 2.356062 3.029709 27 C 6.423861 3.626120 2.347927 2.645132 3.669794 28 C 7.592983 4.080524 1.342497 4.030982 4.693092 29 C 7.835974 3.617952 2.350964 4.944110 5.172421 30 C 6.920039 2.344263 3.608636 4.795567 4.737573 31 C 5.599669 1.355821 4.067471 3.684480 3.704407 32 H 7.964610 6.958422 6.885654 4.787618 3.123314 33 H 6.800476 3.471069 5.011631 4.268151 2.137364 34 H 4.126049 4.785561 5.738251 0.976084 3.200982 35 H 2.840240 2.287401 6.227318 3.355912 4.121971 36 H 2.450495 7.242852 10.613646 6.055384 6.833722 37 H 4.426249 8.734585 11.373280 6.590878 7.275791 38 H 6.774122 10.818128 12.696022 8.001179 8.788892 39 H 7.122378 9.764993 9.777263 5.820687 7.467596 40 H 4.923661 7.381822 7.984360 3.644951 5.616496 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869623 4.505946 2.593898 5.987968 6.142125 43 H 7.358553 2.554592 4.508891 5.765124 5.469808 44 H 4.161924 2.314432 6.137409 3.360147 2.074141 45 H 3.484460 3.837613 6.773776 2.732960 2.039984 46 H 4.214194 4.653055 5.476699 2.616752 5.173928 47 H 3.468747 4.393656 6.576748 3.938782 5.960585 48 H 4.611252 3.474213 4.883683 3.353692 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414133 0.000000 9 N 9.165474 11.236712 7.634362 0.000000 10 C 1.321554 1.358127 5.708952 9.921094 0.000000 11 C 2.204493 1.320416 5.658975 11.327901 2.085245 12 C 2.429163 3.602034 3.377891 10.060031 3.468597 13 C 3.304730 4.413363 2.976945 10.026389 4.294693 14 C 4.604097 5.899598 2.479498 10.055601 5.724803 15 C 5.738565 6.934630 3.173093 10.363772 6.782664 16 C 4.688474 6.419885 1.304078 8.895240 5.961910 17 C 5.991091 8.019411 2.306489 7.761467 7.307819 18 C 5.207072 7.343678 1.378451 6.864029 6.510028 19 C 8.227810 10.359745 6.488553 1.162767 9.069267 20 C 5.596141 7.837624 2.462670 5.394483 6.811147 21 C 6.499732 8.758590 3.732139 4.832547 7.669955 22 C 7.229015 9.479561 4.877439 3.510003 8.287594 23 C 7.167894 9.369262 5.090806 2.592461 8.130423 24 C 6.354293 8.509304 4.251788 3.512688 7.318744 25 C 5.518111 7.705844 2.870715 4.835512 6.619430 26 C 4.054986 4.392937 4.434674 11.366155 4.686271 27 C 4.436880 4.494139 5.194004 11.538955 4.815104 28 C 5.530643 5.086087 6.543594 12.854691 5.677275 29 C 6.223361 5.561151 7.216237 13.942411 6.358498 30 C 5.958091 5.475225 6.695392 13.809969 6.260968 31 C 4.942631 4.912751 5.369343 12.587759 5.475560 32 H 2.100226 2.150186 6.322122 9.609746 1.081661 33 H 3.233278 2.147509 6.161339 12.277519 3.145338 34 H 3.209973 4.980010 1.939927 8.177893 4.338839 35 H 5.084201 6.145842 3.322882 10.951376 6.147523 36 H 6.857928 8.908104 3.349940 7.715720 8.158508 37 H 6.858375 9.077576 4.072208 5.636127 8.055231 38 H 8.055160 10.287804 5.836282 3.489895 9.081637 39 H 6.625077 8.659671 4.892242 3.495313 7.467197 40 H 5.117404 7.194185 2.523084 5.650477 6.195321 41 H 4.219173 4.538851 4.937981 10.732931 4.603421 42 H 7.173542 6.291084 8.289605 14.944960 7.188429 43 H 6.753642 6.154183 7.454869 14.720717 7.032654 44 H 3.256412 3.964566 4.097188 10.995540 4.117109 45 H 2.506691 4.183898 2.765160 9.239680 3.738895 46 H 5.634496 6.952885 2.992046 9.638414 6.658671 47 H 6.632909 7.925449 3.468256 10.536369 7.740583 48 H 6.093632 6.953550 4.180960 11.328240 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799862 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969394 2.523559 1.504088 2.481461 17 C 7.208042 4.788176 4.820241 3.915466 4.674643 18 C 6.664429 4.388018 4.275552 3.671816 4.348052 19 C 10.364862 8.981365 8.941573 8.924030 9.262663 20 C 7.375871 5.370807 5.290337 4.935094 5.478706 21 C 8.362438 6.411667 6.534248 6.147628 6.770246 22 C 9.241415 7.494033 7.602549 7.346149 7.885108 23 C 9.245756 7.690051 7.640433 7.546368 7.933459 24 C 8.361171 6.846817 6.609641 6.600962 6.870132 25 C 7.385028 5.646675 5.353201 5.238649 5.560268 26 C 3.315805 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667087 28 C 4.395232 4.725832 3.809248 4.771639 4.660697 29 C 4.718092 5.085876 4.353233 5.125937 5.099413 30 C 4.397965 4.398236 3.851348 4.424174 4.640331 31 C 3.703091 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626673 7.632715 33 H 1.081136 2.864008 3.581325 4.878678 5.915735 34 H 4.348763 2.649795 1.923948 2.490864 3.089810 35 H 4.926147 2.741779 2.169481 1.093748 2.155305 36 H 8.127566 5.746468 5.879525 4.951718 5.673793 37 H 8.603108 6.560164 6.823096 6.313135 7.049171 38 H 10.077538 8.354328 8.563909 8.277697 8.864933 39 H 8.611901 7.306349 6.952724 7.077462 7.211550 40 H 6.837026 5.160014 4.636964 4.613526 4.786586 41 H 3.993244 3.821020 2.723372 3.863665 3.820095 42 H 5.551344 6.133884 5.437069 6.177025 6.063775 43 H 5.053276 5.079349 4.700523 5.098658 5.352889 44 H 2.733064 1.091520 2.188688 2.822061 4.231917 45 H 3.303837 1.091503 2.178040 2.727097 4.173354 46 H 6.063209 4.221517 2.782766 2.168563 1.092273 47 H 6.849312 4.714168 3.515363 2.173011 1.093181 48 H 5.880302 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612662 5.701275 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030348 2.503245 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763012 2.486338 3.720302 1.402033 26 C 3.865426 6.248509 5.761992 10.309397 6.772738 27 C 4.874935 7.242068 6.561822 10.547119 7.381996 28 C 6.129810 8.534524 7.914647 11.883451 8.762107 29 C 6.579097 8.991439 8.559315 12.931487 9.557758 30 C 5.873343 8.218708 7.969336 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505550 7.773930 32 H 6.741470 7.896091 7.011007 8.851170 7.099594 33 H 5.736690 7.635838 7.223041 11.285557 8.081092 34 H 2.449661 4.201272 3.186521 7.115454 3.795532 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743825 2.729641 4.584179 2.162435 38 H 6.867827 5.072264 4.649486 2.673231 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032262 2.685527 4.595045 2.151185 41 H 4.892385 7.140802 6.284265 9.784107 6.917899 42 H 7.643607 10.058281 9.635939 13.949757 10.628322 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392246 5.150892 5.019925 9.901037 6.141745 45 H 2.548459 3.918937 3.537074 8.146980 4.487904 46 H 2.767501 4.802517 4.192119 8.574516 5.087113 47 H 2.691467 4.483717 4.393810 9.427052 5.577738 48 H 3.436176 5.707923 5.404757 10.243019 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043725 9.087559 9.047082 7.940000 6.727510 27 C 8.712145 9.622830 9.383104 8.163021 7.075890 28 C 10.095522 11.006738 10.743112 9.501267 8.438005 29 C 10.854727 11.865661 11.728576 10.541322 9.396699 30 C 10.334792 11.445408 11.470925 10.378077 9.144935 31 C 8.979942 10.114066 10.200404 9.159588 7.895195 32 H 7.863245 8.312548 8.054155 7.301117 6.793848 33 H 9.097787 10.059903 10.117574 9.212751 8.157654 34 H 5.122228 6.015252 5.862929 4.746651 3.557330 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252955 5.274952 5.285586 4.288873 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265556 9.061618 8.690713 7.419075 6.433227 42 H 11.932220 12.932247 12.766459 11.558676 10.435729 43 H 11.063350 12.226196 12.334886 11.287932 10.022120 44 H 7.104906 8.264787 8.581052 7.804168 6.566982 45 H 5.426134 6.531036 6.836360 6.118693 4.925850 46 H 6.444849 7.430745 7.308453 6.149019 4.919346 47 H 6.777246 7.931298 8.083840 7.115970 5.805074 48 H 7.833632 8.935936 8.936108 7.821998 6.540059 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661088 5.657088 6.495056 7.264925 7.268811 33 H 3.144005 3.636074 4.050613 4.069372 3.624416 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041123 4.999205 5.054948 4.101712 36 H 7.302303 8.318025 9.605192 10.031166 9.213569 37 H 8.343081 9.152518 10.522664 11.167959 10.523648 38 H 10.065105 10.645769 12.031838 12.861317 12.395011 39 H 8.165884 8.204644 9.489149 10.621788 10.600085 40 H 5.909478 6.141800 7.481227 8.488870 8.328956 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980156 4.918408 4.974902 4.042820 45 H 3.462138 4.492181 5.717541 6.138476 5.431928 46 H 3.323531 3.655209 4.737291 5.442467 5.225146 47 H 4.009436 4.729169 5.642462 5.963498 5.409579 48 H 2.667162 3.192814 3.930584 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436906 4.969699 4.928091 0.000000 35 H 2.830112 7.123371 4.804319 3.491885 0.000000 36 H 7.853696 8.695348 8.562201 5.242908 5.204745 37 H 9.145783 8.313480 9.276257 5.649025 6.816193 38 H 11.047803 9.062127 10.901310 7.037895 8.943669 39 H 9.458344 7.363679 9.485198 5.033750 8.086505 40 H 7.138376 6.441004 7.567643 2.774491 5.629789 41 H 3.369232 5.303938 4.179176 3.168277 4.521700 42 H 3.390745 8.052893 4.836595 6.932971 6.062349 43 H 2.135914 8.060539 4.146377 6.558652 4.573265 44 H 2.800118 5.152983 2.699872 3.637908 2.572083 45 H 4.103606 4.586088 3.797627 2.551773 3.016617 46 H 4.248953 7.402224 6.237030 2.666751 3.062500 47 H 4.430938 8.585876 6.843250 3.901286 2.516596 48 H 3.068136 7.892712 5.739321 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315593 0.000000 38 H 4.714748 2.458861 0.000000 39 H 6.299500 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217821 8.816830 10.106197 7.359028 5.454687 42 H 11.094025 12.251205 13.933169 11.597920 9.507671 43 H 9.722771 11.168830 13.144497 11.562316 9.247868 44 H 6.042575 7.113362 9.072077 8.320295 6.123838 45 H 4.824899 5.522095 7.348620 6.693094 4.614366 46 H 5.813773 6.882161 8.457146 6.374367 4.037613 47 H 5.374004 6.966383 8.862347 7.533013 5.145525 48 H 6.704005 8.113990 9.926097 8.087152 5.701074 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974715 4.522593 0.000000 45 H 4.568104 7.197552 6.081196 1.773212 0.000000 46 H 3.496108 6.397848 6.060036 4.768068 4.402617 47 H 4.898593 6.877922 5.989141 4.920126 4.819581 48 H 3.556896 5.136203 4.548396 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716343654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3104 752. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 -0.000000841 -0.000000590 2 9 0.000000032 0.000000003 -0.000000105 3 9 0.000000798 0.000001218 0.000000464 4 8 0.000000103 0.000000363 0.000000080 5 7 -0.000000604 0.000000746 0.000000966 6 7 -0.000000412 -0.000000351 0.000000311 7 7 -0.000000875 0.000000940 0.000001302 8 7 0.000000116 -0.000000405 -0.000000296 9 7 -0.000000310 -0.000000440 -0.000000057 10 6 -0.000000742 0.000000575 0.000000936 11 6 -0.000000038 -0.000000233 0.000000245 12 6 -0.000000346 0.000000202 0.000000418 13 6 0.000000207 0.000000085 -0.000000061 14 6 0.000000252 -0.000000139 -0.000000316 15 6 0.000000596 0.000000054 -0.000000523 16 6 -0.000000079 -0.000000268 -0.000000463 17 6 -0.000000188 -0.000000903 -0.000000595 18 6 -0.000000233 -0.000000515 -0.000000295 19 6 -0.000000207 -0.000000434 -0.000000084 20 6 -0.000000194 -0.000000543 -0.000000338 21 6 -0.000000408 -0.000000774 -0.000000468 22 6 -0.000000639 -0.000000690 -0.000000327 23 6 -0.000000218 -0.000000509 -0.000000205 24 6 0.000000025 -0.000000204 -0.000000259 25 6 -0.000000119 -0.000000175 -0.000000258 26 6 0.000000308 0.000000415 0.000000068 27 6 0.000000373 0.000000703 0.000000330 28 6 0.000000638 0.000000884 0.000000360 29 6 0.000000536 0.000000856 0.000000304 30 6 0.000000321 0.000000524 0.000000257 31 6 0.000000324 0.000000275 0.000000072 32 1 -0.000000716 0.000000544 0.000001154 33 1 -0.000000355 0.000000361 0.000000750 34 1 0.000000114 0.000000095 0.000000009 35 1 0.000000171 -0.000000262 -0.000000347 36 1 -0.000000315 -0.000001071 -0.000000818 37 1 -0.000000513 -0.000001061 -0.000000510 38 1 -0.000000614 -0.000000978 -0.000000351 39 1 0.000000148 0.000000018 -0.000000085 40 1 0.000000205 -0.000000033 -0.000000213 41 1 0.000000484 0.000000758 0.000000297 42 1 0.000000686 0.000001027 0.000000349 43 1 0.000000347 0.000000450 0.000000111 44 1 -0.000000324 -0.000000168 0.000000237 45 1 -0.000000393 -0.000000213 0.000000186 46 1 0.000000684 0.000000133 -0.000000440 47 1 0.000000671 -0.000000182 -0.000000747 48 1 0.000000713 0.000000162 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000071 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.82D-11 DEPred=-1.62D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.15096554D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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=-2.060413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962504 7.976562 6.690078 2 9 0 -2.017276 10.804805 2.789889 3 9 0 2.371015 9.380275 -0.060157 4 8 0 1.086112 8.435270 4.457242 5 7 0 1.114039 11.201015 5.099608 6 7 0 2.097953 10.929548 5.983430 7 7 0 2.721423 12.601911 4.591099 8 7 0 -0.484288 7.381157 6.490651 9 7 0 3.759688 4.203446 11.983766 10 6 0 3.035322 11.794283 5.636906 11 6 0 1.504544 12.195392 4.278938 12 6 0 -0.112843 10.439032 5.104451 13 6 0 -0.055270 9.197290 4.171211 14 6 0 -1.348772 8.336831 4.372334 15 6 0 -1.355686 7.109371 3.451680 16 6 0 -1.468507 7.891452 5.803970 17 6 0 -2.181132 7.280773 8.049669 18 6 0 -0.860607 7.035204 7.770819 19 6 0 2.978829 4.687708 11.271181 20 6 0 0.126609 6.441836 8.683645 21 6 0 -0.106631 6.377040 10.065285 22 6 0 0.822416 5.801237 10.916236 23 6 0 2.016670 5.281570 10.396191 24 6 0 2.265164 5.349590 9.018679 25 6 0 1.326802 5.924762 8.175837 26 6 0 0.059177 9.650889 2.719802 27 6 0 1.176787 9.302220 1.959865 28 6 0 1.284513 9.731900 0.645655 29 6 0 0.311473 10.509840 0.036800 30 6 0 -0.808046 10.865458 0.782490 31 6 0 -0.913193 10.435052 2.095243 32 1 0 3.978300 11.847479 6.164120 33 1 0 0.877813 12.587128 3.489884 34 1 0 0.930480 8.013147 5.323459 35 1 0 -2.212016 8.965307 4.135450 36 1 0 -2.731223 7.072868 8.956080 37 1 0 -1.014797 6.796879 10.485661 38 1 0 0.635280 5.758259 11.983828 39 1 0 3.189842 4.949260 8.616830 40 1 0 1.514937 5.971718 7.109118 41 1 0 1.957082 8.698092 2.405427 42 1 0 0.430831 10.827308 -0.992942 43 1 0 -1.601440 11.471651 0.359182 44 1 0 -0.937903 11.093213 4.816807 45 1 0 -0.267775 10.114797 6.135105 46 1 0 -0.468136 6.498719 3.631733 47 1 0 -2.243980 6.499167 3.635059 48 1 0 -1.360436 7.415296 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909571 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245679 4.790711 0.000000 5 N 5.435522 3.911128 5.614113 2.839500 0.000000 6 N 5.901500 5.210507 6.244978 3.094267 1.350156 7 N 7.622768 5.378589 5.668854 4.478064 2.191980 8 N 2.556527 5.269446 7.420399 2.777060 4.368176 9 N 9.351332 12.707425 13.182718 9.039076 10.166467 10 C 7.187356 5.883309 6.222963 4.058817 2.081342 11 C 6.600503 4.068688 5.244369 3.787532 1.347137 12 C 4.086384 3.019578 5.827838 2.423104 1.444258 13 C 4.035700 2.888187 4.881067 1.401872 2.498824 14 C 2.847080 3.006980 5.879844 2.438352 3.846806 15 C 3.717675 3.812073 5.601634 2.954918 5.055369 16 C 1.739097 4.227701 7.165648 2.938621 4.256627 17 C 1.715562 6.333320 9.534109 4.991320 5.910102 18 C 2.544037 6.352751 8.790161 4.090195 5.328093 19 C 8.191612 11.589317 12.279611 8.003522 9.164547 20 C 3.984007 7.639902 9.493464 4.770420 6.039049 21 C 4.701755 8.728520 10.848167 6.091723 7.029844 22 C 6.076025 9.956760 11.648557 6.980421 7.942028 23 C 6.766863 10.229110 11.236555 6.788437 7.994271 24 C 6.296974 9.321830 9.933927 5.631900 7.136062 25 C 4.981517 8.000383 8.992361 4.493165 6.111244 26 C 5.262795 2.376571 3.625742 2.356061 3.029704 27 C 6.423863 3.626120 2.347927 2.645131 3.669789 28 C 7.592984 4.080524 1.342497 4.030981 4.693086 29 C 7.835976 3.617952 2.350964 4.944109 5.172413 30 C 6.920044 2.344263 3.608636 4.795567 4.737565 31 C 5.599675 1.355821 4.067471 3.684480 3.704400 32 H 7.964634 6.958415 6.885643 4.787625 3.123314 33 H 6.800484 3.471053 5.011621 4.268149 2.137364 34 H 4.126053 4.785562 5.738249 0.976084 3.200985 35 H 2.840241 2.287404 6.227318 3.355911 4.121970 36 H 2.450494 7.242858 10.613647 6.055389 6.833741 37 H 4.426247 8.734606 11.373300 6.590901 7.275845 38 H 6.774121 10.818143 12.696037 8.001196 8.788930 39 H 7.122380 9.764975 9.777243 5.820662 7.467546 40 H 4.923664 7.381802 7.984337 3.644917 5.616439 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869626 4.505945 2.593898 5.987967 6.142117 43 H 7.358559 2.554592 4.508891 5.765123 5.469800 44 H 4.161931 2.314438 6.137416 3.360147 2.074141 45 H 3.484481 3.837622 6.773774 2.732956 2.039983 46 H 4.214186 4.653055 5.476696 2.616751 5.173928 47 H 3.468733 4.393658 6.576746 3.938781 5.960585 48 H 4.611245 3.474213 4.883682 3.353692 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417728 6.414137 0.000000 9 N 9.165470 11.236714 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921096 0.000000 11 C 2.204493 1.320416 5.658974 11.327897 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468596 13 C 3.304728 4.413364 2.976945 10.026386 4.294694 14 C 4.604099 5.899598 2.479498 10.055602 5.724805 15 C 5.738565 6.934630 3.173097 10.363780 6.782666 16 C 4.688483 6.419891 1.304078 8.895240 5.961919 17 C 5.991116 8.019430 2.306489 7.761469 7.307844 18 C 5.207087 7.343691 1.378452 6.864030 6.510045 19 C 8.227808 10.359748 6.488553 1.162767 9.069270 20 C 5.596152 7.837635 2.462669 5.394484 6.811161 21 C 6.499774 8.758631 3.732142 4.832547 7.670002 22 C 7.229049 9.479597 4.877441 3.510004 8.287634 23 C 7.167895 9.369267 5.090806 2.592462 8.130429 24 C 6.354261 8.509278 4.251786 3.512689 7.318716 25 C 5.518080 7.705819 2.870712 4.835513 6.619403 26 C 4.054978 4.392931 4.434675 11.366154 4.686265 27 C 4.436870 4.494136 5.194004 11.538954 4.815097 28 C 5.530631 5.086079 6.543594 12.854690 5.677265 29 C 6.223348 5.561138 7.216238 13.942410 6.358485 30 C 5.958080 5.475211 6.695392 13.809967 6.260955 31 C 4.942623 4.912740 5.369343 12.587757 5.475551 32 H 2.100226 2.150186 6.322131 9.609751 1.081661 33 H 3.233278 2.147509 6.161335 12.277514 3.145338 34 H 3.209976 4.980019 1.939927 8.177893 4.338847 35 H 5.084201 6.145839 3.322882 10.951375 6.147522 36 H 6.857957 8.908127 3.349940 7.715723 8.158537 37 H 6.858444 9.077643 4.072214 5.636127 8.055305 38 H 8.055211 10.287858 5.836285 3.489896 9.081697 39 H 6.625017 8.659619 4.892238 3.495314 7.467139 40 H 5.117338 7.194129 2.523077 5.650477 6.195259 41 H 4.219164 4.538853 4.937981 10.732931 4.603418 42 H 7.173529 6.291069 8.289606 14.944959 7.188414 43 H 6.753632 6.154166 7.454870 14.720715 7.032640 44 H 3.256412 3.964566 4.097180 10.995524 4.117108 45 H 2.506690 4.183897 2.765154 9.239663 3.738893 46 H 5.634495 6.952886 2.992051 9.638424 6.658674 47 H 6.632910 7.925448 3.468260 10.536378 7.740586 48 H 6.093630 6.953547 4.180964 11.328248 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799857 2.546127 1.566521 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969396 2.523560 1.504088 2.481460 17 C 7.208058 4.788186 4.820245 3.915466 4.674638 18 C 6.664437 4.388019 4.275554 3.671817 4.348052 19 C 10.364859 8.981354 8.941570 8.924031 9.262671 20 C 7.375876 5.370804 5.290337 4.935094 5.478709 21 C 8.362470 6.411683 6.534260 6.147632 6.770244 22 C 9.241442 7.494044 7.602558 7.346152 7.885109 23 C 9.245756 7.690043 7.640431 7.546369 7.933466 24 C 8.361142 6.846789 6.609627 6.600960 6.870143 25 C 7.384999 5.646647 5.353186 5.238646 5.560279 26 C 3.315794 2.517402 1.524938 2.537701 2.999465 27 C 3.722361 3.583840 2.533580 3.623594 3.667086 28 C 4.395219 4.725833 3.809248 4.771639 4.660696 29 C 4.718076 5.085877 4.353233 5.125937 5.099413 30 C 4.397949 4.398238 3.851349 4.424175 4.640331 31 C 3.703077 3.113826 2.564708 3.126884 3.618822 32 H 3.129604 4.454669 5.221578 6.626676 7.632719 33 H 1.081136 2.864008 3.581319 4.878670 5.915724 34 H 4.348764 2.649793 1.923948 2.490863 3.089809 35 H 4.926140 2.741779 2.169481 1.093748 2.155305 36 H 8.127585 5.746479 5.879530 4.951717 5.673787 37 H 8.603164 6.560200 6.823119 6.313142 7.049166 38 H 10.077581 8.354350 8.563924 8.277702 8.864931 39 H 8.611850 7.306307 6.952700 7.077457 7.211565 40 H 6.836969 5.159966 4.636935 4.613520 4.786604 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551328 6.133885 5.437070 6.177026 6.063774 43 H 5.053259 5.079351 4.700524 5.098659 5.352890 44 H 2.733065 1.091520 2.188689 2.822058 4.231916 45 H 3.303838 1.091504 2.178040 2.727101 4.173357 46 H 6.063203 4.221516 2.782765 2.168563 1.092273 47 H 6.849306 4.714169 3.515363 2.173012 1.093181 48 H 5.880293 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309395 6.772739 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129811 8.534526 7.914649 11.883450 8.762108 29 C 6.579098 8.991442 8.559317 12.931486 9.557759 30 C 5.873345 8.218712 7.969338 12.748242 9.103311 31 C 4.531327 6.856554 6.616184 11.505548 7.773931 32 H 6.741481 7.896119 7.011027 8.851177 7.099613 33 H 5.736687 7.635848 7.223044 11.285552 8.081093 34 H 2.449661 4.201276 3.186524 7.115454 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743820 2.729642 4.584179 2.162435 38 H 6.867830 5.072261 4.649486 2.673232 3.408406 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784106 6.917899 42 H 7.643608 10.058284 9.635941 13.949756 10.628323 43 H 6.517761 8.777420 8.669675 13.640839 9.878354 44 H 3.392242 5.150895 5.019920 9.901022 6.141737 45 H 2.548465 3.918952 3.537076 8.146963 4.487899 46 H 2.767501 4.802512 4.192121 8.574526 5.087118 47 H 2.691466 4.483708 4.393809 9.427061 5.577741 48 H 3.436175 5.707918 5.404758 10.243027 6.527609 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087568 9.047081 7.939988 6.727497 27 C 8.712156 9.622840 9.383103 8.163009 7.075877 28 C 10.095533 11.006747 10.743112 9.501255 8.437993 29 C 10.854739 11.865671 11.728576 10.541311 9.396689 30 C 10.334803 11.445417 11.470924 10.378066 9.144924 31 C 8.979954 10.114075 10.200403 9.159577 7.895183 32 H 7.863298 8.312596 8.054166 7.301090 6.793823 33 H 9.097814 10.059925 10.117571 9.212724 8.157626 34 H 5.122241 6.015262 5.862929 4.746638 3.557314 35 H 6.804021 8.074538 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061628 8.690712 7.419062 6.433214 42 H 11.932231 12.932256 12.766458 11.558665 10.435719 43 H 11.063361 12.226204 12.334885 11.287921 10.022110 44 H 7.104915 8.264791 8.581039 7.804139 6.566952 45 H 5.426150 6.531044 6.836346 6.118659 4.925815 46 H 6.444849 7.430747 7.308461 6.149034 4.919361 47 H 6.777239 7.931294 8.083847 7.115987 5.805092 48 H 7.833632 8.935938 8.936115 7.822008 6.540068 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661083 5.657082 6.495045 7.264911 7.268798 33 H 3.143993 3.636064 4.050600 4.069355 3.624397 34 H 3.196936 3.610560 4.996128 5.879235 5.637247 35 H 2.762680 4.041122 4.999205 5.054950 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343102 9.152539 10.522685 11.167980 10.523669 38 H 10.065120 10.645785 12.031853 12.861332 12.395026 39 H 8.165863 8.204622 9.489128 10.621768 10.600066 40 H 5.909452 6.141774 7.481204 8.488849 8.328935 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918416 4.974910 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323530 3.655206 4.737288 5.442465 5.225145 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127964 4.160725 0.000000 34 H 4.436906 4.969710 4.928090 0.000000 35 H 2.830113 7.123372 4.804309 3.491884 0.000000 36 H 7.853700 8.695381 8.562214 5.242912 5.204745 37 H 9.145805 8.313561 9.276306 5.649048 6.816200 38 H 11.047818 9.062196 10.901347 7.037910 8.943673 39 H 9.458324 7.363619 9.485150 5.033727 8.086499 40 H 7.138354 6.440943 7.567590 2.774455 5.629782 41 H 3.369232 5.303936 4.179171 3.168275 4.521699 42 H 3.390745 8.052877 4.836578 6.932970 6.062351 43 H 2.135914 8.060524 4.146357 6.558652 4.573267 44 H 2.800125 5.152981 2.699875 3.637906 2.572081 45 H 4.103610 4.586085 3.797629 2.551768 3.016624 46 H 4.248952 7.402230 6.237020 2.666750 3.062500 47 H 4.430939 8.585881 6.843240 3.901285 2.516596 48 H 3.068136 7.892713 5.739308 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315578 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816851 10.106213 7.359005 5.454659 42 H 11.094028 12.251226 13.933184 11.597901 9.507650 43 H 9.722776 11.168851 13.144511 11.562297 9.247849 44 H 6.042579 7.113389 9.072091 8.320253 6.123791 45 H 4.824916 5.522134 7.348639 6.693045 4.614311 46 H 5.813767 6.882156 8.457145 6.374387 4.037637 47 H 5.373993 6.966367 8.862337 7.533039 5.145555 48 H 6.703999 8.113987 9.926097 8.087166 5.701089 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974724 4.522601 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496104 6.397847 6.060035 4.768067 4.402618 47 H 4.898590 6.877922 5.989143 4.920125 4.819585 48 H 3.556894 5.136204 4.548397 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717204034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000014 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1100 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000188 -0.000000700 -0.000000755 2 9 0.000000052 -0.000000013 0.000000036 3 9 0.000000737 0.000001232 0.000000517 4 8 0.000000286 0.000000206 0.000000147 5 7 -0.000000235 -0.000000509 0.000000090 6 7 -0.000000611 0.000000935 0.000001101 7 7 -0.000000196 0.000000096 0.000000749 8 7 -0.000000107 -0.000000173 -0.000000370 9 7 -0.000000397 -0.000000335 -0.000000163 10 6 -0.000000484 0.000000338 0.000000984 11 6 -0.000000914 0.000001178 0.000001370 12 6 -0.000000235 -0.000000297 -0.000000016 13 6 -0.000000036 0.000000150 0.000000186 14 6 0.000000164 -0.000000132 -0.000000264 15 6 0.000000584 -0.000000044 -0.000000478 16 6 0.000000180 -0.000000491 -0.000000353 17 6 -0.000000260 -0.000000788 -0.000000652 18 6 0.000000055 -0.000000664 -0.000000554 19 6 -0.000000216 -0.000000543 -0.000000036 20 6 -0.000000128 -0.000000530 -0.000000467 21 6 -0.000000416 -0.000000805 -0.000000340 22 6 -0.000000285 -0.000000808 -0.000000297 23 6 -0.000000342 -0.000000384 -0.000000341 24 6 -0.000000124 -0.000000190 -0.000000170 25 6 0.000000142 -0.000000321 -0.000000195 26 6 0.000000221 0.000000312 0.000000239 27 6 0.000000596 0.000000675 0.000000143 28 6 0.000000557 0.000000971 0.000000301 29 6 0.000000619 0.000000799 0.000000320 30 6 0.000000463 0.000000525 0.000000020 31 6 0.000000061 0.000000358 0.000000098 32 1 -0.000000721 0.000000536 0.000001103 33 1 -0.000000453 0.000000457 0.000000681 34 1 0.000000118 0.000000168 0.000000034 35 1 0.000000127 -0.000000232 -0.000000387 36 1 -0.000000379 -0.000001118 -0.000000627 37 1 -0.000000598 -0.000000969 -0.000000467 38 1 -0.000000609 -0.000000942 -0.000000372 39 1 0.000000065 0.000000013 -0.000000048 40 1 0.000000144 -0.000000063 -0.000000165 41 1 0.000000487 0.000000768 0.000000317 42 1 0.000000674 0.000001009 0.000000416 43 1 0.000000325 0.000000442 0.000000155 44 1 -0.000000385 -0.000000074 0.000000119 45 1 -0.000000397 -0.000000211 0.000000090 46 1 0.000000660 0.000000148 -0.000000465 47 1 0.000000679 -0.000000169 -0.000000761 48 1 0.000000720 0.000000186 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000086 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= 1.50D-11 DEPred=-2.06D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.64496292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-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 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.937667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976573 6.690079 2 9 0 -2.017282 10.804792 2.789881 3 9 0 2.371025 9.380288 -0.060153 4 8 0 1.086116 8.435278 4.457245 5 7 0 1.114026 11.201021 5.099617 6 7 0 2.097931 10.929558 5.983449 7 7 0 2.721415 12.601916 4.591119 8 7 0 -0.484286 7.381152 6.490646 9 7 0 3.759685 4.203429 11.983758 10 6 0 3.035305 11.794289 5.636929 11 6 0 1.504533 12.195404 4.278955 12 6 0 -0.112855 10.439034 5.104446 13 6 0 -0.055271 9.197291 4.171209 14 6 0 -1.348769 8.336825 4.372329 15 6 0 -1.355673 7.109364 3.451678 16 6 0 -1.468504 7.891449 5.803966 17 6 0 -2.181124 7.280787 8.049671 18 6 0 -0.860602 7.035207 7.770816 19 6 0 2.978827 4.687695 11.271175 20 6 0 0.126614 6.441837 8.683642 21 6 0 -0.106606 6.377083 10.065287 22 6 0 0.822440 5.801276 10.916238 23 6 0 2.016670 5.281561 10.396186 24 6 0 2.265143 5.349539 9.018668 25 6 0 1.326784 5.924717 8.175827 26 6 0 0.059177 9.650889 2.719800 27 6 0 1.176793 9.302227 1.959866 28 6 0 1.284519 9.731907 0.645656 29 6 0 0.311475 10.509839 0.036798 30 6 0 -0.808049 10.865450 0.782484 31 6 0 -0.913195 10.435045 2.095237 32 1 0 3.978280 11.847483 6.164148 33 1 0 0.877808 12.587141 3.489898 34 1 0 0.930483 8.013155 5.323462 35 1 0 -2.212015 8.965296 4.135442 36 1 0 -2.731212 7.072887 8.956085 37 1 0 -1.014753 6.796960 10.485667 38 1 0 0.635320 5.758331 11.983834 39 1 0 3.189803 4.949173 8.616814 40 1 0 1.514901 5.971641 7.109103 41 1 0 1.957090 8.698104 2.405431 42 1 0 0.430833 10.827306 -0.992944 43 1 0 -1.601445 11.471638 0.359174 44 1 0 -0.937913 11.093214 4.816792 45 1 0 -0.267798 10.114801 6.135099 46 1 0 -0.468120 6.498716 3.631734 47 1 0 -2.243965 6.499156 3.635055 48 1 0 -1.360421 7.415287 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909562 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646205 4.245678 4.790712 0.000000 5 N 5.435501 3.911133 5.614120 2.839499 0.000000 6 N 5.901473 5.210511 6.244993 3.094269 1.350156 7 N 7.622748 5.378602 5.668861 4.478057 2.191980 8 N 2.556528 5.269445 7.420398 2.777060 4.368176 9 N 9.351331 12.707428 13.182718 9.039077 10.166475 10 C 7.187330 5.883318 6.222974 4.058811 2.081342 11 C 6.600486 4.068701 5.244383 3.787533 1.347138 12 C 4.086368 3.019575 5.827837 2.423105 1.444259 13 C 4.035694 2.888185 4.881068 1.401872 2.498825 14 C 2.847080 3.006978 5.879845 2.438353 3.846806 15 C 3.717685 3.812072 5.601636 2.954919 5.055371 16 C 1.739097 4.227698 7.165648 2.938620 4.256622 17 C 1.715563 6.333313 9.534108 4.991315 5.910082 18 C 2.544038 6.352747 8.790159 4.090191 5.328083 19 C 8.191612 11.589320 12.279611 8.003523 9.164553 20 C 3.984007 7.639901 9.493462 4.770417 6.039044 21 C 4.701756 8.728506 10.848153 6.091706 7.029808 22 C 6.076026 9.956750 11.648545 6.980407 7.941999 23 C 6.766862 10.229112 11.236554 6.788437 7.994274 24 C 6.296973 9.321842 9.933939 5.631915 7.136097 25 C 4.981515 8.000396 8.992373 4.493183 6.111278 26 C 5.262790 2.376571 3.625742 2.356062 3.029710 27 C 6.423861 3.626120 2.347927 2.645132 3.669795 28 C 7.592982 4.080524 1.342497 4.030982 4.693094 29 C 7.835973 3.617952 2.350964 4.944110 5.172422 30 C 6.920039 2.344263 3.608636 4.795567 4.737574 31 C 5.599668 1.355821 4.067471 3.684480 3.704408 32 H 7.964605 6.958423 6.885655 4.787617 3.123315 33 H 6.800473 3.471071 5.011633 4.268152 2.137364 34 H 4.126049 4.785561 5.738251 0.976084 3.200982 35 H 2.840240 2.287401 6.227319 3.355912 4.121971 36 H 2.450496 7.242851 10.613646 6.055383 6.833717 37 H 4.426250 8.734581 11.373275 6.590873 7.275781 38 H 6.774123 10.818126 12.696018 8.001175 8.788884 39 H 7.122378 9.764997 9.777266 5.820691 7.467606 40 H 4.923661 7.381826 7.984363 3.644958 5.616507 41 H 6.563624 4.514596 2.591490 2.244463 3.772796 42 H 8.869623 4.505946 2.593898 5.987968 6.142126 43 H 7.358552 2.554592 4.508891 5.765124 5.469809 44 H 4.161922 2.314431 6.137408 3.360147 2.074141 45 H 3.484455 3.837612 6.773776 2.732961 2.039984 46 H 4.214196 4.653054 5.476699 2.616752 5.173929 47 H 3.468750 4.393656 6.576748 3.938782 5.960585 48 H 4.611254 3.474213 4.883683 3.353692 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417723 6.414132 0.000000 9 N 9.165475 11.236712 7.634363 0.000000 10 C 1.321554 1.358127 5.708952 9.921095 0.000000 11 C 2.204493 1.320416 5.658975 11.327902 2.085245 12 C 2.429164 3.602034 3.377892 10.060033 3.468597 13 C 3.304730 4.413363 2.976945 10.026389 4.294693 14 C 4.604097 5.899599 2.479497 10.055601 5.724803 15 C 5.738565 6.934630 3.173092 10.363771 6.782664 16 C 4.688473 6.419884 1.304078 8.895240 5.961909 17 C 5.991086 8.019407 2.306489 7.761468 7.307814 18 C 5.207069 7.343676 1.378451 6.864029 6.510025 19 C 8.227811 10.359745 6.488553 1.162767 9.069267 20 C 5.596139 7.837622 2.462670 5.394483 6.811144 21 C 6.499724 8.758582 3.732138 4.832547 7.669946 22 C 7.229008 9.479554 4.877438 3.510004 8.287586 23 C 7.167894 9.369261 5.090806 2.592462 8.130422 24 C 6.354299 8.509309 4.251789 3.512689 7.318750 25 C 5.518118 7.705850 2.870716 4.835512 6.619435 26 C 4.054987 4.392938 4.434674 11.366156 4.686272 27 C 4.436882 4.494140 5.194003 11.538955 4.815105 28 C 5.530645 5.086089 6.543593 12.854690 5.677277 29 C 6.223363 5.561154 7.216237 13.942411 6.358500 30 C 5.958092 5.475228 6.695392 13.809970 6.260970 31 C 4.942633 4.912753 5.369342 12.587759 5.475562 32 H 2.100226 2.150186 6.322120 9.609745 1.081661 33 H 3.233278 2.147509 6.161340 12.277521 3.145339 34 H 3.209973 4.980009 1.939927 8.177894 4.338837 35 H 5.084200 6.145843 3.322882 10.951376 6.147523 36 H 6.857922 8.908099 3.349940 7.715720 8.158502 37 H 6.858362 9.077563 4.072207 5.636128 8.055217 38 H 8.055150 10.287793 5.836282 3.489896 9.081626 39 H 6.625089 8.659682 4.892243 3.495313 7.467208 40 H 5.117417 7.194197 2.523085 5.650477 6.195333 41 H 4.219175 4.538851 4.937981 10.732931 4.603421 42 H 7.173544 6.291086 8.289604 14.944959 7.188432 43 H 6.753644 6.154186 7.454869 14.720718 7.032656 44 H 3.256412 3.964567 4.097190 10.995543 4.117109 45 H 2.506691 4.183899 2.765162 9.239684 3.738896 46 H 5.634496 6.952885 2.992044 9.638412 6.658670 47 H 6.632909 7.925449 3.468255 10.536367 7.740583 48 H 6.093633 6.953550 4.180959 11.328239 6.997040 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799863 2.546127 1.566521 0.000000 15 C 5.893469 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969394 2.523558 1.504088 2.481461 17 C 7.208039 4.788174 4.820240 3.915466 4.674644 18 C 6.664428 4.388017 4.275551 3.671816 4.348052 19 C 10.364863 8.981367 8.941573 8.924030 9.262662 20 C 7.375870 5.370807 5.290337 4.935094 5.478705 21 C 8.362432 6.411663 6.534246 6.147628 6.770246 22 C 9.241410 7.494031 7.602547 7.346149 7.885108 23 C 9.245757 7.690053 7.640433 7.546368 7.933458 24 C 8.361177 6.846822 6.609643 6.600962 6.870129 25 C 7.385034 5.646681 5.353203 5.238649 5.560265 26 C 3.315808 2.517401 1.524938 2.537701 2.999466 27 C 3.722374 3.583840 2.533580 3.623595 3.667087 28 C 4.395235 4.725832 3.809248 4.771639 4.660697 29 C 4.718095 5.085875 4.353233 5.125937 5.099413 30 C 4.397968 4.398236 3.851348 4.424174 4.640331 31 C 3.703094 3.113824 2.564707 3.126883 3.618822 32 H 3.129604 4.454670 5.221576 6.626672 7.632714 33 H 1.081136 2.864008 3.581327 4.878680 5.915737 34 H 4.348763 2.649795 1.923948 2.490864 3.089810 35 H 4.926148 2.741778 2.169481 1.093748 2.155305 36 H 8.127562 5.746465 5.879524 4.951718 5.673795 37 H 8.603097 6.560157 6.823092 6.313133 7.049172 38 H 10.077530 8.354324 8.563906 8.277696 8.864933 39 H 8.611912 7.306357 6.952728 7.077462 7.211547 40 H 6.837037 5.160024 4.636970 4.613527 4.786583 41 H 3.993246 3.821020 2.723372 3.863666 3.820095 42 H 5.551347 6.133883 5.437069 6.177025 6.063775 43 H 5.053279 5.079348 4.700523 5.098658 5.352889 44 H 2.733063 1.091520 2.188688 2.822061 4.231917 45 H 3.303837 1.091503 2.178040 2.727096 4.173353 46 H 6.063210 4.221517 2.782766 2.168563 1.092273 47 H 6.849314 4.714168 3.515363 2.173011 1.093181 48 H 5.880304 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723021 3.030348 2.503245 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543983 4.943477 3.764159 2.453807 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248508 5.761992 10.309397 6.772737 27 C 4.874935 7.242068 6.561821 10.547118 7.381996 28 C 6.129810 8.534524 7.914647 11.883451 8.762106 29 C 6.579097 8.991438 8.559315 12.931487 9.557757 30 C 5.873343 8.218708 7.969336 12.748244 9.103309 31 C 4.531325 6.856549 6.616181 11.505551 7.773930 32 H 6.741468 7.896085 7.011003 8.851170 7.099591 33 H 5.736690 7.635836 7.223040 11.285558 8.081091 34 H 2.449661 4.201271 3.186520 7.115454 3.795531 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829299 2.743827 2.729641 4.584180 2.162435 38 H 6.867827 5.072265 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633900 2.675540 3.408173 40 H 3.780180 4.032261 2.685527 4.595045 2.151185 41 H 4.892385 7.140802 6.284264 9.784107 6.917898 42 H 7.643607 10.058281 9.635939 13.949757 10.628321 43 H 6.517759 8.777414 8.669672 13.640841 9.878352 44 H 3.392246 5.150891 5.019926 9.901040 6.141747 45 H 2.548458 3.918933 3.537073 8.146983 4.487906 46 H 2.767501 4.802518 4.192119 8.574515 5.087112 47 H 2.691467 4.483719 4.393810 9.427051 5.577738 48 H 3.436176 5.707924 5.404757 10.243018 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043722 9.087557 9.047082 7.940002 6.727512 27 C 8.712142 9.622828 9.383104 8.163022 7.075891 28 C 10.095519 11.006735 10.743111 9.501268 8.438006 29 C 10.854725 11.865659 11.728576 10.541324 9.396701 30 C 10.334790 11.445406 11.470925 10.378079 9.144937 31 C 8.979940 10.114064 10.200404 9.159590 7.895197 32 H 7.863234 8.312539 8.054153 7.301123 6.793854 33 H 9.097782 10.059899 10.117575 9.212757 8.157660 34 H 5.122225 6.015250 5.862929 4.746653 3.557333 35 H 6.804017 8.074536 8.405271 7.547486 6.171947 36 H 2.933092 4.252956 5.274952 5.285585 4.288872 37 H 1.085241 2.133555 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265553 9.061616 8.690712 7.419076 6.433229 42 H 11.932217 12.932245 12.766458 11.558677 10.435731 43 H 11.063348 12.226194 12.334886 11.287933 10.022122 44 H 7.104904 8.264786 8.581055 7.804174 6.566988 45 H 5.426131 6.531034 6.836363 6.118700 4.925857 46 H 6.444850 7.430744 7.308451 6.149016 4.919343 47 H 6.777248 7.931299 8.083838 7.115966 5.805070 48 H 7.833632 8.935936 8.936107 7.821996 6.540057 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661089 5.657089 6.495057 7.264928 7.268813 33 H 3.144008 3.636077 4.050616 4.069375 3.624420 34 H 3.196936 3.610561 4.996130 5.879236 5.637248 35 H 2.762679 4.041123 4.999205 5.054948 4.101712 36 H 7.302303 8.318025 9.605192 10.031165 9.213569 37 H 8.343077 9.152514 10.522660 11.167955 10.523645 38 H 10.065102 10.645766 12.031834 12.861313 12.395008 39 H 8.165888 8.204648 9.489152 10.621792 10.600089 40 H 5.909482 6.141804 7.481231 8.488874 8.328960 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733471 3.980155 4.918407 4.974901 4.042818 45 H 3.462138 4.492181 5.717541 6.138476 5.431927 46 H 3.323531 3.655209 4.737291 5.442467 5.225146 47 H 4.009436 4.729170 5.642462 5.963498 5.409579 48 H 2.667162 3.192814 3.930584 4.238961 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127985 4.160726 0.000000 34 H 4.436906 4.969698 4.928091 0.000000 35 H 2.830111 7.123371 4.804321 3.491885 0.000000 36 H 7.853695 8.695341 8.562198 5.242907 5.204746 37 H 9.145779 8.313464 9.276248 5.649021 6.816192 38 H 11.047801 9.062113 10.901303 7.037891 8.943668 39 H 9.458348 7.363692 9.485207 5.033754 8.086506 40 H 7.138381 6.441017 7.567654 2.774498 5.629790 41 H 3.369232 5.303938 4.179178 3.168277 4.521700 42 H 3.390745 8.052895 4.836598 6.932971 6.062349 43 H 2.135914 8.060541 4.146381 6.558652 4.573265 44 H 2.800117 5.152984 2.699872 3.637909 2.572083 45 H 4.103605 4.586088 3.797627 2.551774 3.016616 46 H 4.248953 7.402223 6.237032 2.666751 3.062500 47 H 4.430937 8.585875 6.843252 3.901286 2.516596 48 H 3.068136 7.892712 5.739324 3.759891 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315596 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299499 4.958349 4.303132 0.000000 40 H 4.759576 4.299010 4.958040 2.474657 0.000000 41 H 8.217821 8.816826 10.106194 7.359031 5.454692 42 H 11.094025 12.251201 13.933166 11.597923 9.507674 43 H 9.722771 11.168826 13.144494 11.562319 9.247872 44 H 6.042574 7.113357 9.072075 8.320303 6.123847 45 H 4.824895 5.522088 7.348616 6.693103 4.614377 46 H 5.813774 6.882162 8.457146 6.374363 4.037608 47 H 5.374007 6.966387 8.862349 7.533008 5.145519 48 H 6.704007 8.113990 9.926098 8.087149 5.701071 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464555 5.974714 4.522592 0.000000 45 H 4.568105 7.197552 6.081195 1.773212 0.000000 46 H 3.496108 6.397848 6.060035 4.768068 4.402617 47 H 4.898593 6.877922 5.989141 4.920126 4.819580 48 H 3.556896 5.136203 4.548396 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715905473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3079 1695. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000000854 -0.000000552 2 9 0.000000028 0.000000004 -0.000000131 3 9 0.000000820 0.000001212 0.000000448 4 8 0.000000068 0.000000391 0.000000083 5 7 -0.000000635 0.000001021 0.000001115 6 7 -0.000000350 -0.000000598 0.000000191 7 7 -0.000001049 0.000001098 0.000001393 8 7 0.000000128 -0.000000444 -0.000000270 9 7 -0.000000300 -0.000000456 -0.000000041 10 6 -0.000000812 0.000000576 0.000000940 11 6 0.000000123 -0.000000482 0.000000002 12 6 -0.000000362 0.000000272 0.000000505 13 6 0.000000256 0.000000080 -0.000000114 14 6 0.000000261 -0.000000145 -0.000000329 15 6 0.000000605 0.000000073 -0.000000534 16 6 -0.000000030 -0.000000266 -0.000000419 17 6 -0.000000175 -0.000000931 -0.000000556 18 6 -0.000000261 -0.000000461 -0.000000355 19 6 -0.000000256 -0.000000386 -0.000000143 20 6 -0.000000227 -0.000000546 -0.000000260 21 6 -0.000000377 -0.000000779 -0.000000492 22 6 -0.000000667 -0.000000683 -0.000000360 23 6 -0.000000224 -0.000000519 -0.000000160 24 6 0.000000065 -0.000000222 -0.000000220 25 6 -0.000000174 -0.000000148 -0.000000278 26 6 0.000000314 0.000000449 0.000000026 27 6 0.000000324 0.000000711 0.000000368 28 6 0.000000644 0.000000869 0.000000379 29 6 0.000000503 0.000000873 0.000000309 30 6 0.000000299 0.000000515 0.000000315 31 6 0.000000402 0.000000257 0.000000045 32 1 -0.000000707 0.000000547 0.000001170 33 1 -0.000000332 0.000000339 0.000000767 34 1 0.000000109 0.000000085 -0.000000001 35 1 0.000000170 -0.000000266 -0.000000343 36 1 -0.000000303 -0.000001062 -0.000000858 37 1 -0.000000486 -0.000001080 -0.000000524 38 1 -0.000000608 -0.000000983 -0.000000368 39 1 0.000000163 0.000000015 -0.000000090 40 1 0.000000214 -0.000000029 -0.000000224 41 1 0.000000485 0.000000757 0.000000294 42 1 0.000000687 0.000001031 0.000000334 43 1 0.000000352 0.000000449 0.000000106 44 1 -0.000000313 -0.000000181 0.000000253 45 1 -0.000000395 -0.000000212 0.000000206 46 1 0.000000683 0.000000134 -0.000000436 47 1 0.000000666 -0.000000184 -0.000000743 48 1 0.000000711 0.000000157 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000098 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= -6.05D-11 DEPred=-2.94D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.23122244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332939D-03 Quartic linear search produced a step of -0.14653. Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 -0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 -0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 -0.00000 0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 -0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R38 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 -0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 -0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 -0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 -0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 -0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 -0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 -0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 -0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 -0.00000 0.00000 1.92576 A27 1.94561 -0.00000 -0.00000 -0.00000 -0.00000 1.94560 A28 1.92899 0.00000 0.00000 -0.00000 0.00000 1.92899 A29 1.88417 0.00000 -0.00000 0.00000 0.00000 1.88417 A30 1.91121 -0.00000 -0.00000 0.00000 -0.00000 1.91121 A31 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 -0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 -0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A37 1.89473 0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 -0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 -0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 -0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 -0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 -0.00000 -0.00000 0.00000 0.00000 2.10714 A44 2.24743 0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 0.00000 -0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 -0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 -0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 -0.00000 0.00000 0.00000 2.07614 A54 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 -0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 -0.00000 -0.00000 0.00000 0.00000 2.09153 A60 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 -0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 -0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 -0.00000 -0.00000 0.00000 -0.00000 2.13579 A75 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 -0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11719 -0.00000 -0.00000 0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 -0.00000 0.00000 0.00000 -3.11014 D5 1.24155 0.00000 -0.00000 0.00000 0.00000 1.24155 D6 -0.86515 0.00000 -0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 0.00000 -0.00000 0.00000 0.00000 -2.96211 D8 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00001 3.11226 D10 -0.00409 -0.00000 -0.00000 -0.00001 -0.00001 -0.00410 D11 -3.13705 -0.00000 -0.00000 -0.00000 -0.00000 -3.13705 D12 -3.10995 -0.00000 -0.00000 -0.00001 -0.00001 -3.10996 D13 0.04027 0.00000 0.00000 0.00000 0.00000 0.04028 D14 -1.57991 0.00000 0.00000 0.00001 0.00001 -1.57991 D15 2.55659 0.00000 -0.00000 0.00001 0.00001 2.55660 D16 0.51625 0.00000 -0.00000 0.00001 0.00001 0.51626 D17 1.52253 -0.00000 -0.00000 0.00000 -0.00000 1.52253 D18 -0.62415 -0.00000 -0.00000 0.00000 0.00000 -0.62415 D19 -2.66449 -0.00000 -0.00000 0.00000 0.00000 -2.66449 D20 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D21 3.13354 -0.00000 -0.00000 -0.00000 -0.00000 3.13354 D22 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D23 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D24 0.00347 0.00000 0.00000 0.00001 0.00001 0.00348 D25 3.13605 -0.00000 -0.00000 0.00000 0.00000 3.13605 D26 -0.00753 0.00000 -0.00000 -0.00000 -0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.021987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962495 7.976569 6.690075 2 9 0 -2.017288 10.804789 2.789878 3 9 0 2.371026 9.380298 -0.060153 4 8 0 1.086117 8.435286 4.457245 5 7 0 1.114020 11.201021 5.099622 6 7 0 2.097923 10.929551 5.983455 7 7 0 2.721410 12.601920 4.591137 8 7 0 -0.484283 7.381150 6.490643 9 7 0 3.759683 4.203427 11.983759 10 6 0 3.035296 11.794287 5.636944 11 6 0 1.504533 12.195403 4.278962 12 6 0 -0.112862 10.439037 5.104445 13 6 0 -0.055272 9.197294 4.171208 14 6 0 -1.348766 8.336822 4.372326 15 6 0 -1.355661 7.109360 3.451675 16 6 0 -1.468502 7.891446 5.803963 17 6 0 -2.181122 7.280782 8.049668 18 6 0 -0.860600 7.035205 7.770813 19 6 0 2.978826 4.687693 11.271175 20 6 0 0.126616 6.441836 8.683639 21 6 0 -0.106588 6.377118 10.065289 22 6 0 0.822456 5.801310 10.916241 23 6 0 2.016669 5.281560 10.396185 24 6 0 2.265128 5.349504 9.018663 25 6 0 1.326769 5.924681 8.175821 26 6 0 0.059176 9.650892 2.719799 27 6 0 1.176793 9.302234 1.959866 28 6 0 1.284518 9.731914 0.645656 29 6 0 0.311473 10.509843 0.036797 30 6 0 -0.808052 10.865451 0.782482 31 6 0 -0.913199 10.435046 2.095236 32 1 0 3.978268 11.847482 6.164169 33 1 0 0.877811 12.587142 3.489902 34 1 0 0.930486 8.013159 5.323460 35 1 0 -2.212016 8.965287 4.135437 36 1 0 -2.731210 7.072879 8.956081 37 1 0 -1.014721 6.797024 10.485670 38 1 0 0.635349 5.758391 11.983840 39 1 0 3.189775 4.949111 8.616806 40 1 0 1.514875 5.971580 7.109094 41 1 0 1.957092 8.698113 2.405431 42 1 0 0.430831 10.827310 -0.992946 43 1 0 -1.601451 11.471636 0.359172 44 1 0 -0.937916 11.093218 4.816785 45 1 0 -0.267812 10.114805 6.135098 46 1 0 -0.468106 6.498716 3.631737 47 1 0 -2.243951 6.499148 3.635049 48 1 0 -1.360405 7.415282 2.402656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909561 0.000000 3 F 8.716793 5.423020 0.000000 4 O 4.646205 4.245678 4.790712 0.000000 5 N 5.435496 3.911139 5.614122 2.839492 0.000000 6 N 5.901462 5.210515 6.244995 3.094257 1.350156 7 N 7.622742 5.378612 5.668872 4.478051 2.191980 8 N 2.556528 5.269447 7.420398 2.777061 4.368172 9 N 9.351330 12.707432 13.182723 9.039082 10.166475 10 C 7.187320 5.883324 6.222983 4.058803 2.081342 11 C 6.600483 4.068710 5.244382 3.787524 1.347137 12 C 4.086365 3.019575 5.827838 2.423105 1.444258 13 C 4.035692 2.888186 4.881068 1.401872 2.498823 14 C 2.847080 3.006980 5.879844 2.438353 3.846805 15 C 3.717688 3.812076 5.601633 2.954916 5.055367 16 C 1.739097 4.227699 7.165648 2.938621 4.256619 17 C 1.715563 6.333313 9.534107 4.991316 5.910076 18 C 2.544037 6.352748 8.790159 4.090192 5.328077 19 C 8.191610 11.589324 12.279616 8.003527 9.164552 20 C 3.984007 7.639903 9.493463 4.770419 6.039039 21 C 4.701756 8.728497 10.848144 6.091696 7.029778 22 C 6.076025 9.956743 11.648538 6.980400 7.941974 23 C 6.766861 10.229115 11.236558 6.788441 7.994272 24 C 6.296970 9.321855 9.933952 5.631932 7.136118 25 C 4.981513 8.000409 8.992387 4.493201 6.111303 26 C 5.262789 2.376571 3.625742 2.356062 3.029711 27 C 6.423860 3.626120 2.347927 2.645132 3.669796 28 C 7.592981 4.080524 1.342497 4.030982 4.693097 29 C 7.835972 3.617952 2.350964 4.944110 5.172427 30 C 6.920038 2.344263 3.608636 4.795567 4.737580 31 C 5.599668 1.355821 4.067471 3.684480 3.704412 32 H 7.964593 6.958429 6.885667 4.787610 3.123314 33 H 6.800474 3.471082 5.011629 4.268144 2.137364 34 H 4.126049 4.785562 5.738250 0.976085 3.200976 35 H 2.840240 2.287404 6.227317 3.355912 4.121974 36 H 2.450496 7.242852 10.613645 6.055384 6.833713 37 H 4.426250 8.734560 11.373257 6.590853 7.275730 38 H 6.774123 10.818113 12.696005 8.001162 8.788846 39 H 7.122375 9.765018 9.777289 5.820717 7.467645 40 H 4.923657 7.381850 7.984388 3.644994 5.616557 41 H 6.563622 4.514596 2.591490 2.244463 3.772795 42 H 8.869622 4.505945 2.593898 5.987968 6.142132 43 H 7.358552 2.554592 4.508891 5.765124 5.469815 44 H 4.161927 2.314430 6.137403 3.360146 2.074141 45 H 3.484447 3.837608 6.773780 2.732965 2.039984 46 H 4.214198 4.653059 5.476699 2.616749 5.173923 47 H 3.468756 4.393659 6.576743 3.938780 5.960583 48 H 4.611258 3.474219 4.883676 3.353687 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414127 0.000000 9 N 9.165471 11.236706 7.634363 0.000000 10 C 1.321554 1.358127 5.708943 9.921087 0.000000 11 C 2.204493 1.320416 5.658972 11.327899 2.085245 12 C 2.429163 3.602033 3.377894 10.060039 3.468596 13 C 3.304725 4.413363 2.976947 10.026393 4.294691 14 C 4.604090 5.899599 2.479497 10.055601 5.724800 15 C 5.738555 6.934630 3.173089 10.363766 6.782658 16 C 4.688464 6.419881 1.304078 8.895240 5.961901 17 C 5.991075 8.019399 2.306490 7.761466 7.307803 18 C 5.207057 7.343667 1.378451 6.864029 6.510013 19 C 8.227805 10.359737 6.488553 1.162767 9.069258 20 C 5.596127 7.837612 2.462669 5.394483 6.811131 21 C 6.499684 8.758543 3.732134 4.832547 7.669902 22 C 7.228974 9.479518 4.877436 3.510004 8.287546 23 C 7.167887 9.369253 5.090805 2.592462 8.130412 24 C 6.354320 8.509331 4.251791 3.512689 7.318771 25 C 5.518140 7.705874 2.870720 4.835513 6.619459 26 C 4.054986 4.392944 4.434675 11.366160 4.686275 27 C 4.436881 4.494147 5.194004 11.538960 4.815109 28 C 5.530647 5.086100 6.543594 12.854695 5.677285 29 C 6.223367 5.561168 7.216237 13.942415 6.358511 30 C 5.958097 5.475242 6.695393 13.809974 6.260980 31 C 4.942635 4.912763 5.369344 12.587764 5.475569 32 H 2.100226 2.150186 6.322110 9.609734 1.081661 33 H 3.233278 2.147509 6.161339 12.277519 3.145338 34 H 3.209960 4.980003 1.939929 8.177897 4.338828 35 H 5.084199 6.145848 3.322883 10.951377 6.147524 36 H 6.857912 8.908091 3.349940 7.715716 8.158490 37 H 6.858300 9.077500 4.072200 5.636129 8.055149 38 H 8.055101 10.287740 5.836278 3.489896 9.081568 39 H 6.625130 8.659726 4.892248 3.495313 7.467254 40 H 5.117469 7.194250 2.523093 5.650477 6.195387 41 H 4.219171 4.538854 4.937981 10.732936 4.603422 42 H 7.173550 6.291102 8.289605 14.944964 7.188444 43 H 6.753650 6.154201 7.454870 14.720722 7.032668 44 H 3.256413 3.964563 4.097198 10.995552 4.117108 45 H 2.506693 4.183898 2.765166 9.239694 3.738896 46 H 5.634482 6.952881 2.992039 9.638404 6.658661 47 H 6.632900 7.925448 3.468252 10.536362 7.740577 48 H 6.093623 6.953551 4.180956 11.328232 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799863 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562851 1.534375 0.000000 16 C 5.448726 2.969394 2.523559 1.504088 2.481461 17 C 7.208035 4.788173 4.820239 3.915466 4.674645 18 C 6.664422 4.388018 4.275552 3.671815 4.348050 19 C 10.364859 8.981372 8.941577 8.924030 9.262657 20 C 7.375865 5.370809 5.290338 4.935093 5.478702 21 C 8.362400 6.411645 6.534235 6.147623 6.770247 22 C 9.241382 7.494018 7.602539 7.346145 7.885108 23 C 9.245752 7.690057 7.640436 7.546367 7.933453 24 C 8.361197 6.846844 6.609658 6.600965 6.870120 25 C 7.385057 5.646706 5.353220 5.238652 5.560255 26 C 3.315808 2.517401 1.524938 2.537701 2.999466 27 C 3.722372 3.583840 2.533580 3.623594 3.667085 28 C 4.395236 4.725833 3.809248 4.771639 4.660695 29 C 4.718100 5.085876 4.353233 5.125937 5.099413 30 C 4.397976 4.398236 3.851348 4.424174 4.640333 31 C 3.703099 3.113824 2.564708 3.126884 3.618824 32 H 3.129604 4.454669 5.221574 6.626668 7.632707 33 H 1.081136 2.864007 3.581325 4.878682 5.915737 34 H 4.348755 2.649797 1.923949 2.490864 3.089805 35 H 4.926153 2.741781 2.169481 1.093748 2.155305 36 H 8.127559 5.746465 5.879524 4.951718 5.673795 37 H 8.603044 6.560121 6.823070 6.313124 7.049176 38 H 10.077488 8.354301 8.563892 8.277691 8.864935 39 H 8.611950 7.306393 6.952751 7.077468 7.211535 40 H 6.837084 5.160068 4.637000 4.613534 4.786567 41 H 3.993240 3.821020 2.723372 3.863664 3.820090 42 H 5.551353 6.133884 5.437070 6.177025 6.063775 43 H 5.053289 5.079349 4.700523 5.098659 5.352892 44 H 2.733061 1.091520 2.188688 2.822067 4.231921 45 H 3.303837 1.091504 2.178041 2.727095 4.173352 46 H 6.063205 4.221516 2.782766 2.168563 1.092273 47 H 6.849312 4.714169 3.515363 2.173011 1.093181 48 H 5.880302 4.242537 2.829614 2.174619 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612661 5.701275 0.000000 20 C 3.596986 2.536021 1.469671 4.231721 0.000000 21 C 4.723018 3.030351 2.503244 3.718615 1.402686 22 C 5.979343 4.407671 3.774770 2.452764 2.424660 23 C 6.328225 5.208117 4.271595 1.429696 2.802027 24 C 5.543984 4.943473 3.764159 2.453807 2.424596 25 C 4.160218 3.763007 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761992 10.309401 6.772739 27 C 4.874934 7.242067 6.561821 10.547122 7.381997 28 C 6.129810 8.534524 7.914647 11.883455 8.762107 29 C 6.579097 8.991438 8.559315 12.931491 9.557758 30 C 5.873344 8.218708 7.969336 12.748248 9.103311 31 C 4.531326 6.856549 6.616182 11.505555 7.773931 32 H 6.741459 7.896071 7.010988 8.851156 7.099575 33 H 5.736691 7.635835 7.223038 11.285556 8.081088 34 H 2.449661 4.201272 3.186522 7.115458 3.795533 35 H 2.118945 4.261422 4.332148 9.806193 5.702907 36 H 3.492898 1.080466 2.214827 6.607063 2.939321 37 H 4.829292 2.743833 2.729640 4.584181 2.162435 38 H 6.867824 5.072267 4.649485 2.673232 3.408406 39 H 6.186192 5.882591 4.633900 2.675540 3.408173 40 H 3.780184 4.032255 2.685526 4.595046 2.151185 41 H 4.892384 7.140801 6.284264 9.784111 6.917899 42 H 7.643607 10.058281 9.635939 13.949761 10.628322 43 H 6.517760 8.777415 8.669672 13.640845 9.878354 44 H 3.392253 5.150898 5.019933 9.901049 6.141754 45 H 2.548457 3.918930 3.537075 8.146993 4.487910 46 H 2.767500 4.802517 4.192115 8.574507 5.087106 47 H 2.691468 4.483722 4.393810 9.427046 5.577736 48 H 3.436175 5.707925 5.404755 10.243012 6.527601 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414395 2.789168 2.412382 1.386265 0.000000 26 C 8.043712 9.087549 9.047085 7.940016 6.727527 27 C 8.712132 9.622821 9.383107 8.163036 7.075906 28 C 10.095510 11.006728 10.743115 9.501282 8.438020 29 C 10.854715 11.865652 11.728579 10.541337 9.396715 30 C 10.334780 11.445399 11.470928 10.378092 9.144951 31 C 8.979930 10.114057 10.200407 9.159604 7.895211 32 H 7.863184 8.312493 8.054139 7.301144 6.793876 33 H 9.097755 10.059875 10.117572 9.212776 8.157682 34 H 5.122216 6.015243 5.862932 4.746668 3.557350 35 H 6.804013 8.074533 8.405272 7.547490 6.171951 36 H 2.933098 4.252958 5.274948 5.285577 4.288864 37 H 1.085241 2.133555 3.390275 3.873607 3.402787 38 H 2.148054 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873346 3.396012 2.143902 1.084200 41 H 8.265544 9.061609 8.690715 7.419091 6.433244 42 H 11.932208 12.932238 12.766461 11.558690 10.435744 43 H 11.063338 12.226187 12.334889 11.287946 10.022135 44 H 7.104893 8.264779 8.581063 7.804199 6.567015 45 H 5.426113 6.531023 6.836372 6.118728 4.925888 46 H 6.444849 7.430742 7.308443 6.149003 4.919329 47 H 6.777256 7.931304 8.083834 7.115952 5.805055 48 H 7.833631 8.935934 8.936101 7.821987 6.540048 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657095 6.495068 7.264940 7.268824 33 H 3.144007 3.636072 4.050614 4.069379 3.624427 34 H 3.196936 3.610560 4.996129 5.879236 5.637248 35 H 2.762679 4.041121 4.999203 5.054948 4.101712 36 H 7.302303 8.318025 9.605192 10.031165 9.213569 37 H 8.343056 9.152494 10.522640 11.167935 10.523624 38 H 10.065088 10.645752 12.031821 12.861300 12.394995 39 H 8.165911 8.204671 9.489175 10.621814 10.600110 40 H 5.909510 6.141832 7.481256 8.488898 8.328984 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733467 3.980151 4.918402 4.974895 4.042813 45 H 3.462138 4.492184 5.717543 6.138477 5.431926 46 H 3.323533 3.655209 4.737292 5.442470 5.225150 47 H 4.009435 4.729166 5.642458 5.963496 5.409579 48 H 2.667160 3.192808 3.930579 4.238959 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517487 0.000000 33 H 3.127991 4.160726 0.000000 34 H 4.436906 4.969688 4.928085 0.000000 35 H 2.830113 7.123371 4.804329 3.491885 0.000000 36 H 7.853696 8.695326 8.562198 5.242907 5.204746 37 H 9.145759 8.313389 9.276201 5.649002 6.816183 38 H 11.047787 9.062047 10.901266 7.037880 8.943663 39 H 9.458370 7.363740 9.485243 5.033777 8.086513 40 H 7.138406 6.441072 7.567698 2.774535 5.629798 41 H 3.369232 5.303941 4.179170 3.168276 4.521698 42 H 3.390745 8.052910 4.836602 6.932971 6.062349 43 H 2.135914 8.060553 4.146392 6.558653 4.573265 44 H 2.800113 5.152982 2.699869 3.637912 2.572091 45 H 4.103604 4.586089 3.797626 2.551781 3.016614 46 H 4.248957 7.402213 6.237030 2.666745 3.062500 47 H 4.430939 8.585868 6.843254 3.901283 2.516595 48 H 3.068138 7.892706 5.739324 3.759885 2.475941 36 37 38 39 40 36 H 0.000000 37 H 2.315615 0.000000 38 H 4.714756 2.458862 0.000000 39 H 6.299489 4.958349 4.303132 0.000000 40 H 4.759565 4.299009 4.958041 2.474658 0.000000 41 H 8.217820 8.816806 10.106181 7.359056 5.454721 42 H 11.094025 12.251181 13.933153 11.597945 9.507697 43 H 9.722771 11.168806 13.144481 11.562340 9.247894 44 H 6.042582 7.113328 9.072057 8.320339 6.123890 45 H 4.824893 5.522049 7.348594 6.693144 4.614428 46 H 5.813772 6.882164 8.457147 6.374346 4.037586 47 H 5.374009 6.966401 8.862359 7.532987 5.145492 48 H 6.704008 8.113991 9.926097 8.087138 5.701058 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464551 5.974708 4.522587 0.000000 45 H 4.568109 7.197553 6.081193 1.773212 0.000000 46 H 3.496106 6.397851 6.060040 4.768072 4.402616 47 H 4.898588 6.877920 5.989142 4.920132 4.819579 48 H 3.556887 5.136202 4.548400 4.419697 4.734163 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716415345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000016 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 -0.000000868 -0.000000709 2 9 0.000000043 0.000000005 -0.000000042 3 9 0.000000741 0.000001234 0.000000515 4 8 0.000000046 0.000000269 0.000000197 5 7 -0.000000297 -0.000000035 0.000000523 6 7 -0.000000649 0.000000479 0.000000706 7 7 -0.000000320 0.000000326 0.000000837 8 7 0.000000060 -0.000000415 -0.000000263 9 7 -0.000000336 -0.000000410 -0.000000087 10 6 -0.000000617 0.000000526 0.000001068 11 6 -0.000000648 0.000000703 0.000000985 12 6 -0.000000282 0.000000042 0.000000154 13 6 0.000000113 -0.000000148 0.000000058 14 6 0.000000255 -0.000000111 -0.000000375 15 6 0.000000510 -0.000000032 -0.000000534 16 6 -0.000000013 -0.000000289 -0.000000408 17 6 -0.000000134 -0.000000760 -0.000000546 18 6 -0.000000111 -0.000000572 -0.000000511 19 6 -0.000000353 -0.000000378 -0.000000190 20 6 -0.000000139 -0.000000520 -0.000000479 21 6 -0.000000444 -0.000000939 -0.000000335 22 6 -0.000000416 -0.000000760 -0.000000306 23 6 -0.000000206 -0.000000492 -0.000000288 24 6 -0.000000055 -0.000000212 -0.000000106 25 6 0.000000092 -0.000000120 -0.000000187 26 6 0.000000354 0.000000399 0.000000191 27 6 0.000000484 0.000000683 0.000000231 28 6 0.000000658 0.000000898 0.000000283 29 6 0.000000583 0.000000841 0.000000311 30 6 0.000000385 0.000000542 0.000000121 31 6 0.000000143 0.000000270 0.000000111 32 1 -0.000000721 0.000000538 0.000001112 33 1 -0.000000416 0.000000416 0.000000717 34 1 0.000000129 0.000000199 -0.000000101 35 1 0.000000178 -0.000000191 -0.000000350 36 1 -0.000000377 -0.000001060 -0.000000718 37 1 -0.000000591 -0.000001034 -0.000000484 38 1 -0.000000626 -0.000000964 -0.000000389 39 1 0.000000079 0.000000041 -0.000000077 40 1 0.000000181 -0.000000058 -0.000000180 41 1 0.000000488 0.000000757 0.000000313 42 1 0.000000680 0.000001022 0.000000384 43 1 0.000000339 0.000000450 0.000000127 44 1 -0.000000414 -0.000000178 0.000000284 45 1 -0.000000292 -0.000000214 0.000000109 46 1 0.000000674 0.000000142 -0.000000451 47 1 0.000000676 -0.000000190 -0.000000748 48 1 0.000000703 0.000000165 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001234 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000049 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= 1.41D-11 DEPred=-8.02D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04466 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.17749422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 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1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 -0.00000 -0.00000 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D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.414832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976564 6.690078 2 9 0 -2.017279 10.804802 2.789885 3 9 0 2.371017 9.380277 -0.060156 4 8 0 1.086112 8.435273 4.457243 5 7 0 1.114036 11.201017 5.099612 6 7 0 2.097944 10.929552 5.983441 7 7 0 2.721427 12.601906 4.591105 8 7 0 -0.484287 7.381157 6.490650 9 7 0 3.759689 4.203444 11.983763 10 6 0 3.035318 11.794282 5.636917 11 6 0 1.504545 12.195394 4.278944 12 6 0 -0.112847 10.439034 5.104449 13 6 0 -0.055272 9.197291 4.171210 14 6 0 -1.348772 8.336830 4.372333 15 6 0 -1.355684 7.109370 3.451680 16 6 0 -1.468507 7.891452 5.803969 17 6 0 -2.181130 7.280776 8.049669 18 6 0 -0.860606 7.035205 7.770818 19 6 0 2.978831 4.687706 11.271179 20 6 0 0.126611 6.441837 8.683644 21 6 0 -0.106625 6.377049 10.065285 22 6 0 0.822422 5.801246 10.916236 23 6 0 2.016671 5.281569 10.396189 24 6 0 2.265161 5.349581 9.018676 25 6 0 1.326799 5.924754 8.175834 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176788 9.302221 1.959865 28 6 0 1.284514 9.731901 0.645655 29 6 0 0.311474 10.509839 0.036799 30 6 0 -0.808047 10.865455 0.782487 31 6 0 -0.913194 10.435049 2.095240 32 1 0 3.978294 11.847476 6.164134 33 1 0 0.877818 12.587129 3.489886 34 1 0 0.930480 8.013150 5.323460 35 1 0 -2.212017 8.965305 4.135449 36 1 0 -2.731220 7.072871 8.956081 37 1 0 -1.014788 6.796895 10.485662 38 1 0 0.635289 5.758273 11.983829 39 1 0 3.189835 4.949244 8.616825 40 1 0 1.514930 5.971704 7.109114 41 1 0 1.957083 8.698094 2.405429 42 1 0 0.430831 10.827306 -0.992944 43 1 0 -1.601442 11.471647 0.359178 44 1 0 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6.333320 9.534108 4.991319 5.910097 18 C 2.544037 6.352751 8.790159 4.090193 5.328090 19 C 8.191612 11.589319 12.279609 8.003522 9.164546 20 C 3.984007 7.639903 9.493462 4.770419 6.039046 21 C 4.701755 8.728518 10.848163 6.091719 7.029835 22 C 6.076025 9.956760 11.648553 6.980417 7.942020 23 C 6.766863 10.229111 11.236553 6.788437 7.994269 24 C 6.296974 9.321833 9.933927 5.631903 7.136067 25 C 4.981516 8.000386 8.992361 4.493168 6.111249 26 C 5.262795 2.376571 3.625742 2.356061 3.029707 27 C 6.423862 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030981 4.693090 29 C 7.835977 3.617952 2.350964 4.944109 5.172418 30 C 6.920044 2.344263 3.608636 4.795566 4.737571 31 C 5.599674 1.355821 4.067472 3.684479 3.704405 32 H 7.964624 6.958421 6.885651 4.787621 3.123314 33 H 6.800486 3.471063 5.011621 4.268146 2.137364 34 H 4.126051 4.785562 5.738249 0.976084 3.200983 35 H 2.840241 2.287404 6.227319 3.355911 4.121971 36 H 2.450494 7.242858 10.613646 6.055387 6.833736 37 H 4.426248 8.734603 11.373294 6.590895 7.275831 38 H 6.774121 10.818141 12.696032 8.001192 8.788919 39 H 7.122379 9.764980 9.777245 5.820668 7.467556 40 H 4.923663 7.381807 7.984340 3.644925 5.616451 41 H 6.563623 4.514596 2.591490 2.244461 3.772794 42 H 8.869626 4.505945 2.593898 5.987967 6.142122 43 H 7.358559 2.554592 4.508891 5.765123 5.469806 44 H 4.161934 2.314436 6.137412 3.360147 2.074142 45 H 3.484475 3.837618 6.773775 2.732959 2.039983 46 H 4.214188 4.653055 5.476696 2.616752 5.173929 47 H 3.468735 4.393657 6.576747 3.938782 5.960586 48 H 4.611246 3.474212 4.883683 3.353693 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417724 6.414133 0.000000 9 N 9.165468 11.236706 7.634363 0.000000 10 C 1.321554 1.358127 5.708953 9.921088 0.000000 11 C 2.204493 1.320416 5.658973 11.327894 2.085245 12 C 2.429163 3.602034 3.377889 10.060025 3.468596 13 C 3.304730 4.413363 2.976945 10.026386 4.294694 14 C 4.604099 5.899598 2.479498 10.055602 5.724804 15 C 5.738567 6.934629 3.173096 10.363778 6.782666 16 C 4.688479 6.419888 1.304078 8.895240 5.961914 17 C 5.991105 8.019424 2.306489 7.761469 7.307834 18 C 5.207079 7.343684 1.378451 6.864030 6.510036 19 C 8.227805 10.359740 6.488553 1.162767 9.069262 20 C 5.596144 7.837627 2.462669 5.394484 6.811151 21 C 6.499758 8.758617 3.732141 4.832547 7.669984 22 C 7.229035 9.479583 4.877440 3.510004 8.287617 23 C 7.167891 9.369259 5.090806 2.592462 8.130420 24 C 6.354265 8.509277 4.251786 3.512689 7.318716 25 C 5.518084 7.705818 2.870713 4.835513 6.619403 26 C 4.054984 4.392933 4.434674 11.366154 4.686269 27 C 4.436879 4.494136 5.194003 11.538953 4.815102 28 C 5.530641 5.086081 6.543593 12.854688 5.677272 29 C 6.223358 5.561144 7.216237 13.942409 6.358494 30 C 5.958088 5.475219 6.695392 13.809967 6.260964 31 C 4.942630 4.912747 5.369343 12.587757 5.475558 32 H 2.100226 2.150186 6.322124 9.609740 1.081661 33 H 3.233278 2.147509 6.161336 12.277512 3.145338 34 H 3.209976 4.980011 1.939927 8.177893 4.338842 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857945 8.908121 3.349940 7.715723 8.158525 37 H 6.858422 9.077624 4.072213 5.636127 8.055281 38 H 8.055193 10.287840 5.836285 3.489896 9.081675 39 H 6.625030 8.659623 4.892239 3.495314 7.467146 40 H 5.117353 7.194135 2.523079 5.650477 6.195268 41 H 4.219172 4.538849 4.937980 10.732929 4.603421 42 H 7.173539 6.291076 8.289605 14.944957 7.188424 43 H 6.753640 6.154176 7.454870 14.720716 7.032650 44 H 3.256411 3.964567 4.097185 10.995531 4.117108 45 H 2.506689 4.183898 2.765158 9.239671 3.738894 46 H 5.634498 6.952884 2.992050 9.638422 6.658673 47 H 6.632911 7.925448 3.468259 10.536376 7.740585 48 H 6.093634 6.953548 4.180963 11.328246 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523559 1.504088 2.481460 17 C 7.208054 4.788185 4.820244 3.915466 4.674639 18 C 6.664434 4.388020 4.275553 3.671816 4.348052 19 C 10.364856 8.981359 8.941571 8.924031 9.262669 20 C 7.375873 5.370806 5.290337 4.935094 5.478708 21 C 8.362461 6.411681 6.534257 6.147631 6.770245 22 C 9.241433 7.494043 7.602556 7.346152 7.885109 23 C 9.245752 7.690046 7.640431 7.546368 7.933464 24 C 8.361146 6.846797 6.609630 6.600960 6.870140 25 C 7.385003 5.646655 5.353189 5.238646 5.560276 26 C 3.315800 2.517402 1.524938 2.537701 2.999465 27 C 3.722365 3.583840 2.533580 3.623594 3.667086 28 C 4.395225 4.725833 3.809248 4.771639 4.660696 29 C 4.718083 5.085876 4.353233 5.125938 5.099413 30 C 4.397958 4.398238 3.851349 4.424175 4.640331 31 C 3.703085 3.113825 2.564708 3.126884 3.618821 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581321 4.878674 5.915728 34 H 4.348761 2.649794 1.923948 2.490863 3.089810 35 H 4.926144 2.741779 2.169481 1.093748 2.155305 36 H 8.127581 5.746478 5.879529 4.951717 5.673788 37 H 8.603149 6.560193 6.823113 6.313140 7.049167 38 H 10.077568 8.354346 8.563920 8.277701 8.864931 39 H 8.611858 7.306319 6.952706 7.077458 7.211561 40 H 6.836979 5.159979 4.636942 4.613522 4.786600 41 H 3.993239 3.821020 2.723371 3.863664 3.820093 42 H 5.551336 6.133884 5.437070 6.177026 6.063774 43 H 5.053269 5.079350 4.700524 5.098660 5.352889 44 H 2.733065 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727100 4.173356 46 H 6.063205 4.221517 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242539 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943479 3.764160 2.453807 2.424596 25 C 4.160214 3.763014 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242069 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748242 9.103310 31 C 4.531327 6.856554 6.616184 11.505549 7.773931 32 H 6.741475 7.896106 7.011015 8.851166 7.099600 33 H 5.736689 7.635848 7.223044 11.285550 8.081092 34 H 2.449661 4.201275 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829303 2.743821 2.729642 4.584179 2.162436 38 H 6.867829 5.072262 4.649486 2.673232 3.408407 39 H 6.186186 5.882599 4.633900 2.675541 3.408173 40 H 3.780176 4.032266 2.685527 4.595045 2.151185 41 H 4.892383 7.140802 6.284264 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517762 8.777420 8.669675 13.640840 9.878354 44 H 3.392246 5.150899 5.019925 9.901029 6.141742 45 H 2.548463 3.918949 3.537077 8.146972 4.487903 46 H 2.767501 4.802513 4.192120 8.574524 5.087117 47 H 2.691466 4.483709 4.393809 9.427059 5.577740 48 H 3.436175 5.707919 5.404757 10.243025 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043733 9.087566 9.047081 7.939990 6.727499 27 C 8.712153 9.622837 9.383102 8.163010 7.075879 28 C 10.095530 11.006744 10.743110 9.501256 8.437994 29 C 10.854736 11.865668 11.728575 10.541313 9.396690 30 C 10.334801 11.445415 11.470924 10.378068 9.144927 31 C 8.979952 10.114073 10.200403 9.159580 7.895186 32 H 7.863276 8.312575 8.054153 7.301087 6.793820 33 H 9.097807 10.059918 10.117570 9.212727 8.157631 34 H 5.122238 6.015260 5.862929 4.746641 3.557318 35 H 6.804020 8.074538 8.405271 7.547482 6.171943 36 H 2.933087 4.252953 5.274955 5.285591 4.288878 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396011 2.143901 1.084200 41 H 8.265563 9.061624 8.690710 7.419063 6.433215 42 H 11.932228 12.932254 12.766457 11.558666 10.435720 43 H 11.063359 12.226203 12.334885 11.287923 10.022112 44 H 7.104917 8.264794 8.581046 7.804149 6.566962 45 H 5.426149 6.531045 6.836354 6.118671 4.925828 46 H 6.444849 7.430746 7.308459 6.149030 4.919357 47 H 6.777241 7.931295 8.083845 7.115983 5.805087 48 H 7.833632 8.935937 8.936113 7.822006 6.540066 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661088 5.657087 6.495053 7.264921 7.268807 33 H 3.143997 3.636065 4.050603 4.069361 3.624406 34 H 3.196935 3.610559 4.996128 5.879235 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302306 8.318027 9.605193 10.031168 9.213573 37 H 8.343097 9.152534 10.522679 11.167975 10.523665 38 H 10.065117 10.645780 12.031849 12.861328 12.395023 39 H 8.165867 8.204626 9.489131 10.621771 10.600070 40 H 5.909458 6.141779 7.481208 8.488853 8.328940 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042824 45 H 3.462139 4.492180 5.717541 6.138477 5.431930 46 H 3.323530 3.655207 4.737289 5.442465 5.225145 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192814 3.930584 4.238961 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517477 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969704 4.928088 0.000000 35 H 2.830113 7.123371 4.804315 3.491884 0.000000 36 H 7.853700 8.695367 8.562213 5.242911 5.204745 37 H 9.145801 8.313533 9.276295 5.649042 6.816199 38 H 11.047815 9.062170 10.901337 7.037906 8.943672 39 H 9.458329 7.363624 9.485158 5.033733 8.086500 40 H 7.138359 6.440950 7.567600 2.774463 5.629784 41 H 3.369232 5.303939 4.179169 3.168275 4.521699 42 H 3.390745 8.052888 4.836584 6.932970 6.062351 43 H 2.135914 8.060534 4.146368 6.558652 4.573268 44 H 2.800122 5.152982 2.699875 3.637907 2.572082 45 H 4.103608 4.586086 3.797628 2.551771 3.016620 46 H 4.248952 7.402228 6.237023 2.666751 3.062500 47 H 4.430938 8.585879 6.843244 3.901286 2.516596 48 H 3.068135 7.892714 5.739313 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315583 0.000000 38 H 4.714744 2.458860 0.000000 39 H 6.299507 4.958349 4.303132 0.000000 40 H 4.759585 4.299010 4.958040 2.474656 0.000000 41 H 8.217821 8.816844 10.106208 7.359008 5.454664 42 H 11.094027 12.251221 13.933180 11.597903 9.507654 43 H 9.722776 11.168847 13.144509 11.562301 9.247853 44 H 6.042583 7.113387 9.072092 8.320266 6.123805 45 H 4.824912 5.522127 7.348638 6.693061 4.614328 46 H 5.813767 6.882157 8.457145 6.374382 4.037631 47 H 5.373995 6.966370 8.862339 7.533032 5.145548 48 H 6.704000 8.113988 9.926097 8.087162 5.701086 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974719 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496105 6.397847 6.060035 4.768069 4.402619 47 H 4.898591 6.877922 5.989142 4.920127 4.819583 48 H 3.556896 5.136204 4.548396 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716101781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000029 -0.000012 0.000018 Rot= 1.000000 0.000001 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3051 2552. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3589 1031. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000000759 -0.000000629 2 9 0.000000072 -0.000000042 -0.000000021 3 9 0.000000830 0.000001206 0.000000437 4 8 0.000000319 0.000000235 0.000000092 5 7 -0.000000658 0.000000444 0.000000586 6 7 -0.000000417 0.000000127 0.000000615 7 7 -0.000000742 0.000000799 0.000001288 8 7 -0.000000079 -0.000000250 -0.000000341 9 7 -0.000000331 -0.000000392 -0.000000092 10 6 -0.000000494 0.000000370 0.000000894 11 6 -0.000000361 0.000000008 0.000000553 12 6 -0.000000265 -0.000000148 0.000000169 13 6 0.000000060 0.000000441 0.000000003 14 6 0.000000171 -0.000000166 -0.000000350 15 6 0.000000628 0.000000028 -0.000000488 16 6 0.000000182 -0.000000416 -0.000000367 17 6 -0.000000177 -0.000000824 -0.000000665 18 6 -0.000000134 -0.000000638 -0.000000402 19 6 -0.000000270 -0.000000475 -0.000000119 20 6 -0.000000209 -0.000000527 -0.000000237 21 6 -0.000000383 -0.000000776 -0.000000527 22 6 -0.000000414 -0.000000755 -0.000000381 23 6 -0.000000332 -0.000000428 -0.000000154 24 6 -0.000000055 -0.000000201 -0.000000228 25 6 -0.000000004 -0.000000257 -0.000000228 26 6 0.000000222 0.000000363 0.000000064 27 6 0.000000432 0.000000700 0.000000279 28 6 0.000000522 0.000000948 0.000000438 29 6 0.000000562 0.000000829 0.000000281 30 6 0.000000379 0.000000501 0.000000201 31 6 0.000000282 0.000000330 0.000000094 32 1 -0.000000699 0.000000549 0.000001149 33 1 -0.000000380 0.000000411 0.000000713 34 1 0.000000108 0.000000070 0.000000183 35 1 0.000000134 -0.000000234 -0.000000373 36 1 -0.000000288 -0.000001100 -0.000000752 37 1 -0.000000514 -0.000001020 -0.000000506 38 1 -0.000000592 -0.000000958 -0.000000375 39 1 0.000000119 0.000000003 -0.000000054 40 1 0.000000165 -0.000000046 -0.000000201 41 1 0.000000483 0.000000782 0.000000285 42 1 0.000000687 0.000001017 0.000000370 43 1 0.000000333 0.000000443 0.000000138 44 1 -0.000000351 -0.000000118 0.000000140 45 1 -0.000000406 -0.000000246 0.000000168 46 1 0.000000666 0.000000151 -0.000000461 47 1 0.000000664 -0.000000168 -0.000000742 48 1 0.000000725 0.000000186 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000487 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 0.000000045 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 2.32D-11 DEPred=-3.41D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.22690845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 -0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 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0.01150 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.941159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690078 2 9 0 -2.017280 10.804797 2.789885 3 9 0 2.371021 9.380285 -0.060155 4 8 0 1.086116 8.435275 4.457244 5 7 0 1.114030 11.201019 5.099613 6 7 0 2.097942 10.929553 5.983437 7 7 0 2.721414 12.601920 4.591110 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759684 4.203433 11.983763 10 6 0 3.035311 11.794290 5.636916 11 6 0 1.504534 12.195401 4.278947 12 6 0 -0.112850 10.439033 5.104449 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355675 7.109366 3.451678 16 6 0 -1.468504 7.891450 5.803967 17 6 0 -2.181126 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978826 4.687698 11.271179 20 6 0 0.126612 6.441836 8.683643 21 6 0 -0.106614 6.377071 10.065287 22 6 0 0.822431 5.801265 10.916239 23 6 0 2.016668 5.281563 10.396189 24 6 0 2.265148 5.349552 9.018673 25 6 0 1.326788 5.924728 8.175831 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302225 1.959866 28 6 0 1.284516 9.731906 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808048 10.865455 0.782487 31 6 0 -0.913194 10.435048 2.095241 32 1 0 3.978287 11.847487 6.164133 33 1 0 0.877804 12.587137 3.489893 34 1 0 0.930483 8.013151 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731216 7.072879 8.956083 37 1 0 -1.014766 6.796938 10.485665 38 1 0 0.635307 5.758311 11.983833 39 1 0 3.189813 4.949196 8.616820 40 1 0 1.514911 5.971661 7.109108 41 1 0 1.957088 8.698100 2.405429 42 1 0 0.430831 10.827309 -0.992943 43 1 0 -1.601444 11.471644 0.359179 44 1 0 -0.937909 11.093212 4.816800 45 1 0 -0.267787 10.114798 6.135103 46 1 0 -0.468124 6.498716 3.631734 47 1 0 -2.243968 6.499159 3.635056 48 1 0 -1.360423 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646207 4.245678 4.790712 0.000000 5 N 5.435509 3.911129 5.614116 2.839499 0.000000 6 N 5.901485 5.210507 6.244983 3.094266 1.350156 7 N 7.622755 5.378594 5.668860 4.478063 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368177 9 N 9.351331 12.707427 13.182721 9.039079 10.166475 10 C 7.187341 5.883311 6.222968 4.058814 2.081342 11 C 6.600491 4.068692 5.244377 3.787533 1.347137 12 C 4.086373 3.019576 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006978 5.879844 2.438353 3.846806 15 C 3.717681 3.812073 5.601635 2.954918 5.055369 16 C 1.739097 4.227699 7.165648 2.938621 4.256624 17 C 1.715563 6.333314 9.534108 4.991318 5.910090 18 C 2.544037 6.352748 8.790160 4.090193 5.328088 19 C 8.191612 11.589319 12.279615 8.003524 9.164554 20 C 3.984007 7.639901 9.493464 4.770419 6.039048 21 C 4.701756 8.728509 10.848158 6.091712 7.029820 22 C 6.076025 9.956752 11.648551 6.980412 7.942009 23 C 6.766862 10.229111 11.236557 6.788438 7.994275 24 C 6.296973 9.321839 9.933939 5.631913 7.136090 25 C 4.981516 8.000392 8.992372 4.493179 6.111271 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423861 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693089 29 C 7.835974 3.617952 2.350964 4.944110 5.172417 30 C 6.920040 2.344263 3.608636 4.795567 4.737569 31 C 5.599670 1.355821 4.067471 3.684480 3.704403 32 H 7.964618 6.958417 6.885648 4.787621 3.123314 33 H 6.800475 3.471060 5.011630 4.268152 2.137364 34 H 4.126051 4.785561 5.738251 0.976084 3.200984 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242852 10.613646 6.055386 6.833727 37 H 4.426248 8.734586 11.373283 6.590881 7.275800 38 H 6.774122 10.818129 12.696025 8.001182 8.788899 39 H 7.122378 9.764991 9.777263 5.820685 7.467592 40 H 4.923662 7.381820 7.984359 3.644948 5.616491 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142121 43 H 7.358553 2.554592 4.508891 5.765124 5.469804 44 H 4.161922 2.314434 6.137412 3.360147 2.074141 45 H 3.484466 3.837617 6.773775 2.732958 2.039984 46 H 4.214193 4.653056 5.476699 2.616751 5.173928 47 H 3.468744 4.393657 6.576746 3.938781 5.960585 48 H 4.611251 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417727 6.414137 0.000000 9 N 9.165478 11.236721 7.634363 0.000000 10 C 1.321554 1.358127 5.708958 9.921103 0.000000 11 C 2.204493 1.320416 5.658976 11.327905 2.085245 12 C 2.429163 3.602034 3.377890 10.060029 3.468596 13 C 3.304727 4.413364 2.976946 10.026389 4.294693 14 C 4.604097 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173093 10.363774 6.782665 16 C 4.688478 6.419888 1.304078 8.895240 5.961914 17 C 5.991100 8.019417 2.306489 7.761468 7.307829 18 C 5.207079 7.343684 1.378451 6.864030 6.510036 19 C 8.227814 10.359753 6.488553 1.162767 9.069275 20 C 5.596147 7.837630 2.462669 5.394483 6.811155 21 C 6.499743 8.758601 3.732139 4.832547 7.669968 22 C 7.229025 9.479572 4.877439 3.510004 8.287606 23 C 7.167899 9.369270 5.090806 2.592462 8.130431 24 C 6.354292 8.509308 4.251788 3.512689 7.318748 25 C 5.518111 7.705848 2.870715 4.835513 6.619433 26 C 4.054980 4.392935 4.434675 11.366157 4.686267 27 C 4.436873 4.494140 5.194004 11.538957 4.815100 28 C 5.530635 5.086085 6.543594 12.854693 5.677270 29 C 6.223353 5.561146 7.216237 13.942413 6.358491 30 C 5.958084 5.475219 6.695392 13.809970 6.260960 31 C 4.942626 4.912746 5.369343 12.587759 5.475555 32 H 2.100226 2.150186 6.322129 9.609757 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209973 4.980016 1.939928 8.177895 4.338844 35 H 5.084201 6.145841 3.322882 10.951376 6.147523 36 H 6.857939 8.908111 3.349940 7.715720 8.158518 37 H 6.858390 9.077589 4.072208 5.636128 8.055247 38 H 8.055172 10.287817 5.836283 3.489896 9.081652 39 H 6.625071 8.659672 4.892242 3.495314 7.467196 40 H 5.117398 7.194185 2.523083 5.650477 6.195319 41 H 4.219166 4.538855 4.937982 10.732934 4.603419 42 H 7.173534 6.291078 8.289605 14.944962 7.188421 43 H 6.753636 6.154175 7.454869 14.720718 7.032646 44 H 3.256412 3.964565 4.097185 10.995535 4.117108 45 H 2.506691 4.183898 2.765159 9.239674 3.738895 46 H 5.634493 6.952887 2.992046 9.638416 6.658672 47 H 6.632908 7.925449 3.468256 10.536371 7.740584 48 H 6.093629 6.953549 4.180960 11.328242 6.997038 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969394 2.523559 1.504088 2.481461 17 C 7.208046 4.788178 4.820242 3.915466 4.674642 18 C 6.664432 4.388017 4.275553 3.671816 4.348052 19 C 10.364866 8.981362 8.941573 8.924031 9.262665 20 C 7.375874 5.370806 5.290337 4.935094 5.478706 21 C 8.362445 6.411667 6.534250 6.147629 6.770245 22 C 9.241421 7.494033 7.602550 7.346149 7.885108 23 C 9.245760 7.690049 7.640433 7.546368 7.933460 24 C 8.361171 6.846812 6.609639 6.600962 6.870134 25 C 7.385028 5.646671 5.353199 5.238648 5.560269 26 C 3.315800 2.517401 1.524938 2.537701 2.999466 27 C 3.722368 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640332 31 C 3.703084 3.113824 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626674 7.632716 33 H 1.081136 2.864008 3.581323 4.878674 5.915731 34 H 4.348765 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127571 5.746470 5.879526 4.951718 5.673792 37 H 8.603117 6.560167 6.823099 6.313135 7.049170 38 H 10.077547 8.354330 8.563911 8.277697 8.864933 39 H 8.611899 7.306343 6.952721 7.077461 7.211553 40 H 6.837021 5.160007 4.636961 4.613526 4.786589 41 H 3.993243 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053267 5.079349 4.700523 5.098658 5.352890 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727099 4.173355 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714168 3.515363 2.173011 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557758 30 C 5.873344 8.218709 7.969336 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741475 7.896102 7.011017 8.851182 7.099606 33 H 5.736688 7.635839 7.223041 11.285559 8.081093 34 H 2.449661 4.201273 3.186523 7.115455 3.795533 35 H 2.118944 4.261422 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829299 2.743824 2.729641 4.584180 2.162435 38 H 6.867827 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882596 4.633900 2.675540 3.408173 40 H 3.780179 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392243 5.150890 5.019921 9.901032 6.141741 45 H 2.548461 3.918940 3.537074 8.146974 4.487902 46 H 2.767501 4.802516 4.192119 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436176 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043726 9.087560 9.047083 7.940000 6.727509 27 C 8.712147 9.622833 9.383105 8.163021 7.075889 28 C 10.095524 11.006740 10.743114 9.501267 8.438005 29 C 10.854729 11.865663 11.728578 10.541322 9.396699 30 C 10.334794 11.445409 11.470925 10.378076 9.144935 31 C 8.979943 10.114067 10.200404 9.159588 7.895194 32 H 7.863261 8.312565 8.054167 7.301123 6.793854 33 H 9.097791 10.059907 10.117576 9.212750 8.157653 34 H 5.122231 6.015254 5.862930 4.746650 3.557329 35 H 6.804018 8.074536 8.405271 7.547485 6.171946 36 H 2.933090 4.252954 5.274952 5.285586 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265559 9.061621 8.690715 7.419075 6.433227 42 H 11.932221 12.932249 12.766460 11.558676 10.435729 43 H 11.063350 12.226197 12.334886 11.287931 10.022119 44 H 7.104903 8.264784 8.581047 7.804162 6.566976 45 H 5.426134 6.531034 6.836355 6.118685 4.925843 46 H 6.444849 7.430745 7.308454 6.149021 4.919348 47 H 6.777246 7.931298 8.083841 7.115972 5.805076 48 H 7.833632 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657084 6.495049 7.264917 7.268803 33 H 3.144001 3.636072 4.050610 4.069366 3.624408 34 H 3.196936 3.610561 4.996129 5.879236 5.637248 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343083 9.152521 10.522667 11.167961 10.523650 38 H 10.065107 10.645772 12.031841 12.861319 12.395013 39 H 8.165883 8.204643 9.489148 10.621788 10.600084 40 H 5.909476 6.141798 7.481226 8.488869 8.328955 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517473 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969705 4.928092 0.000000 35 H 2.830112 7.123371 4.804314 3.491885 0.000000 36 H 7.853696 8.695361 8.562202 5.242909 5.204746 37 H 9.145785 8.313499 9.276263 5.649029 6.816193 38 H 11.047805 9.062146 10.901316 7.037898 8.943669 39 H 9.458343 7.363680 9.485195 5.033748 8.086504 40 H 7.138375 6.441004 7.567639 2.774487 5.629788 41 H 3.369232 5.303936 4.179177 3.168277 4.521699 42 H 3.390745 8.052884 4.836589 6.932971 6.062349 43 H 2.135914 8.060530 4.146368 6.558652 4.573265 44 H 2.800121 5.152982 2.699873 3.637907 2.572082 45 H 4.103608 4.586087 3.797627 2.551771 3.016621 46 H 4.248954 7.402226 6.237027 2.666749 3.062500 47 H 4.430938 8.585878 6.843246 3.901285 2.516596 48 H 3.068137 7.892711 5.739316 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315591 0.000000 38 H 4.714747 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759578 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816833 10.106201 7.359027 5.454685 42 H 11.094025 12.251207 13.933172 11.597920 9.507670 43 H 9.722771 11.168831 13.144498 11.562315 9.247867 44 H 6.042573 7.113361 9.072075 8.320287 6.123830 45 H 4.824903 5.522098 7.348620 6.693084 4.614357 46 H 5.813771 6.882160 8.457146 6.374370 4.037616 47 H 5.374002 6.966381 8.862346 7.533017 5.145529 48 H 6.704004 8.113989 9.926097 8.087154 5.701076 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768068 4.402617 47 H 4.898591 6.877921 5.989141 4.920125 4.819582 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716490487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000008 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3119 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1614 1398. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000048 -0.000000807 -0.000000641 2 9 0.000000041 0.000000014 -0.000000057 3 9 0.000000779 0.000001224 0.000000484 4 8 0.000000170 0.000000290 0.000000072 5 7 -0.000000268 0.000000019 0.000000349 6 7 -0.000000607 0.000000385 0.000000849 7 7 -0.000000501 0.000000348 0.000000818 8 7 0.000000110 -0.000000310 -0.000000333 9 7 -0.000000309 -0.000000413 -0.000000067 10 6 -0.000000636 0.000000475 0.000000995 11 6 -0.000000581 0.000000716 0.000001008 12 6 -0.000000282 -0.000000045 0.000000203 13 6 0.000000086 0.000000090 0.000000062 14 6 0.000000208 -0.000000147 -0.000000314 15 6 0.000000574 0.000000007 -0.000000511 16 6 -0.000000048 -0.000000343 -0.000000443 17 6 -0.000000256 -0.000000836 -0.000000626 18 6 -0.000000159 -0.000000567 -0.000000399 19 6 -0.000000480 -0.000000323 -0.000000312 20 6 -0.000000162 -0.000000537 -0.000000399 21 6 -0.000000388 -0.000000836 -0.000000309 22 6 -0.000000351 -0.000000813 -0.000000364 23 6 -0.000000190 -0.000000498 -0.000000194 24 6 -0.000000024 -0.000000217 -0.000000023 25 6 0.000000073 -0.000000249 -0.000000222 26 6 0.000000280 0.000000361 0.000000143 27 6 0.000000452 0.000000691 0.000000277 28 6 0.000000622 0.000000900 0.000000329 29 6 0.000000559 0.000000845 0.000000311 30 6 0.000000359 0.000000532 0.000000172 31 6 0.000000217 0.000000285 0.000000086 32 1 -0.000000712 0.000000533 0.000001132 33 1 -0.000000383 0.000000397 0.000000745 34 1 0.000000109 0.000000141 -0.000000000 35 1 0.000000166 -0.000000253 -0.000000348 36 1 -0.000000348 -0.000001086 -0.000000750 37 1 -0.000000565 -0.000001040 -0.000000496 38 1 -0.000000635 -0.000000966 -0.000000416 39 1 0.000000074 0.000000058 -0.000000078 40 1 0.000000186 -0.000000032 -0.000000210 41 1 0.000000489 0.000000756 0.000000306 42 1 0.000000684 0.000001021 0.000000371 43 1 0.000000345 0.000000448 0.000000124 44 1 -0.000000326 -0.000000119 0.000000204 45 1 -0.000000385 -0.000000215 0.000000135 46 1 0.000000679 0.000000134 -0.000000447 47 1 0.000000674 -0.000000185 -0.000000757 48 1 0.000000711 0.000000168 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001224 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000042 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= -2.73D-11 DEPred=-5.94D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.27944337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 -0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 -0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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D11 -3.13705 0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10995 D13 0.04028 -0.00000 0.00000 -0.00000 -0.00000 0.04028 D14 -1.57991 -0.00000 0.00000 -0.00001 -0.00001 -1.57992 D15 2.55659 -0.00000 0.00000 -0.00001 -0.00001 2.55659 D16 0.51626 -0.00000 0.00000 -0.00001 -0.00001 0.51625 D17 1.52253 0.00000 0.00000 -0.00001 -0.00001 1.52252 D18 -0.62415 0.00000 0.00000 -0.00001 -0.00001 -0.62416 D19 -2.66449 0.00000 0.00000 -0.00001 -0.00001 -2.66450 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D21 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D22 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D24 0.00348 -0.00000 0.00000 -0.00001 -0.00001 0.00348 D25 3.13605 0.00000 0.00000 -0.00000 -0.00000 3.13605 D26 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D28 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D29 3.13949 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0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.415083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976560 6.690077 2 9 0 -2.017277 10.804807 2.789888 3 9 0 2.371011 9.380270 -0.060161 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114041 11.201013 5.099611 6 7 0 2.097948 10.929546 5.983442 7 7 0 2.721438 12.601896 4.591103 8 7 0 -0.484288 7.381161 6.490651 9 7 0 3.759693 4.203454 11.983765 10 6 0 3.035325 11.794272 5.636917 11 6 0 1.504555 12.195388 4.278942 12 6 0 -0.112844 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372334 15 6 0 -1.355690 7.109374 3.451680 16 6 0 -1.468508 7.891454 5.803970 17 6 0 -2.181132 7.280771 8.049668 18 6 0 -0.860607 7.035205 7.770818 19 6 0 2.978833 4.687715 11.271180 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106636 6.377029 10.065283 22 6 0 0.822412 5.801228 10.916234 23 6 0 2.016673 5.281575 10.396190 24 6 0 2.265173 5.349608 9.018681 25 6 0 1.326809 5.924778 8.175838 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959863 28 6 0 1.284509 9.731897 0.645653 29 6 0 0.311470 10.509837 0.036798 30 6 0 -0.808049 10.865457 0.782487 31 6 0 -0.913194 10.435051 2.095241 32 1 0 3.978301 11.847464 6.164135 33 1 0 0.877830 12.587124 3.489883 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965310 4.135452 36 1 0 -2.731224 7.072864 8.956078 37 1 0 -1.014808 6.796857 10.485659 38 1 0 0.635271 5.758239 11.983825 39 1 0 3.189856 4.949289 8.616832 40 1 0 1.514949 5.971744 7.109120 41 1 0 1.957079 8.698089 2.405425 42 1 0 0.430827 10.827303 -0.992945 43 1 0 -1.601442 11.471650 0.359180 44 1 0 -0.937900 11.093219 4.816800 45 1 0 -0.267782 10.114801 6.135102 46 1 0 -0.468141 6.498720 3.631731 47 1 0 -2.243985 6.499170 3.635061 48 1 0 -1.360443 7.415299 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435524 3.911132 5.614118 2.839498 0.000000 6 N 5.901496 5.210510 6.244994 3.094271 1.350156 7 N 7.622771 5.378599 5.668856 4.478055 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707424 13.182716 9.039075 10.166458 10 C 7.187354 5.883316 6.222975 4.058813 2.081342 11 C 6.600509 4.068697 5.244373 3.787528 1.347138 12 C 4.086389 3.019577 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333322 9.534108 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328090 19 C 8.191613 11.589316 12.279609 8.003520 9.164539 20 C 3.984008 7.639902 9.493463 4.770419 6.039044 21 C 4.701755 8.728524 10.848170 6.091726 7.029848 22 C 6.076025 9.956763 11.648559 6.980423 7.942029 23 C 6.766863 10.229109 11.236553 6.788436 7.994263 24 C 6.296975 9.321825 9.933921 5.631894 7.136046 25 C 4.981518 8.000378 8.992355 4.493158 6.111227 26 C 5.262796 2.376571 3.625742 2.356061 3.029708 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030981 4.693092 29 C 7.835977 3.617952 2.350964 4.944109 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964629 6.958421 6.885658 4.787621 3.123314 33 H 6.800494 3.471065 5.011618 4.268143 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200980 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055389 6.833741 37 H 4.426247 8.734615 11.373306 6.590908 7.275857 38 H 6.774121 10.818148 12.696042 8.001201 8.788936 39 H 7.122381 9.764968 9.777233 5.820653 7.467523 40 H 4.923666 7.381794 7.984327 3.644904 5.616414 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161942 2.314435 6.137412 3.360147 2.074142 45 H 3.484482 3.837616 6.773776 2.732958 2.039983 46 H 4.214184 4.653053 5.476693 2.616752 5.173928 47 H 3.468728 4.393657 6.576745 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417719 6.414128 0.000000 9 N 9.165457 11.236692 7.634363 0.000000 10 C 1.321554 1.358127 5.708948 9.921074 0.000000 11 C 2.204493 1.320416 5.658969 11.327884 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468596 13 C 3.304731 4.413362 2.976944 10.026385 4.294694 14 C 4.604098 5.899597 2.479499 10.055602 5.724804 15 C 5.738567 6.934628 3.173099 10.363783 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961913 17 C 5.991109 8.019429 2.306489 7.761469 7.307838 18 C 5.207078 7.343684 1.378452 6.864030 6.510035 19 C 8.227795 10.359727 6.488553 1.162767 9.069249 20 C 5.596141 7.837623 2.462670 5.394484 6.811146 21 C 6.499772 8.758631 3.732143 4.832546 7.669998 22 C 7.229044 9.479592 4.877442 3.510003 8.287626 23 C 7.167883 9.369249 5.090806 2.592461 8.130410 24 C 6.354239 8.509248 4.251785 3.512689 7.318686 25 C 5.518058 7.705791 2.870711 4.835513 6.619374 26 C 4.054987 4.392934 4.434674 11.366152 4.686271 27 C 4.436883 4.494136 5.194003 11.538952 4.815105 28 C 5.530645 5.086083 6.543593 12.854688 5.677277 29 C 6.223362 5.561147 7.216237 13.942408 6.358498 30 C 5.958091 5.475222 6.695392 13.809966 6.260967 31 C 4.942632 4.912748 5.369343 12.587755 5.475560 32 H 2.100226 2.150186 6.322118 9.609723 1.081661 33 H 3.233278 2.147509 6.161333 12.277503 3.145338 34 H 3.209973 4.980007 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857950 8.908127 3.349940 7.715724 8.158530 37 H 6.858450 9.077654 4.072216 5.636126 8.055311 38 H 8.055212 10.287860 5.836287 3.489895 9.081695 39 H 6.624990 8.659579 4.892237 3.495314 7.467099 40 H 5.117308 7.194091 2.523075 5.650476 6.195221 41 H 4.219177 4.538849 4.937980 10.732929 4.603424 42 H 7.173543 6.291079 8.289605 14.944957 7.188429 43 H 6.753642 6.154179 7.454869 14.720714 7.032653 44 H 3.256411 3.964568 4.097184 10.995527 4.117109 45 H 2.506688 4.183898 2.765154 9.239666 3.738894 46 H 5.634498 6.952882 2.992054 9.638428 6.658672 47 H 6.632911 7.925447 3.468262 10.536381 7.740584 48 H 6.093635 6.953547 4.180966 11.328251 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788190 4.820246 3.915466 4.674636 18 C 6.664434 4.388022 4.275555 3.671817 4.348053 19 C 10.364847 8.981355 8.941569 8.924031 9.262673 20 C 7.375870 5.370806 5.290337 4.935095 5.478710 21 C 8.362474 6.411693 6.534265 6.147634 6.770244 22 C 9.241442 7.494051 7.602561 7.346154 7.885109 23 C 9.245745 7.690043 7.640431 7.546369 7.933468 24 C 8.361122 6.846783 6.609622 6.600959 6.870147 25 C 7.384981 5.646640 5.353181 5.238645 5.560283 26 C 3.315799 2.517402 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397959 4.398237 3.851348 4.424174 4.640330 31 C 3.703086 3.113825 2.564708 3.126884 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632718 33 H 1.081136 2.864008 3.581320 4.878673 5.915727 34 H 4.348757 2.649793 1.923948 2.490864 3.089812 35 H 4.926144 2.741778 2.169480 1.093748 2.155305 36 H 8.127587 5.746484 5.879531 4.951717 5.673784 37 H 8.603177 6.560215 6.823127 6.313145 7.049165 38 H 10.077587 8.354361 8.563929 8.277703 8.864930 39 H 8.611822 7.306296 6.952693 7.077456 7.211571 40 H 6.836941 5.159952 4.636925 4.613519 4.786611 41 H 3.993238 3.821021 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063773 43 H 5.053271 5.079350 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160213 3.763016 2.486339 3.720302 1.402033 26 C 3.865427 6.248514 5.761995 10.309394 6.772738 27 C 4.874934 7.242070 6.561823 10.547116 7.381997 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969339 12.748241 9.103310 31 C 4.531328 6.856555 6.616185 11.505547 7.773931 32 H 6.741473 7.896109 7.011013 8.851150 7.099594 33 H 5.736690 7.635854 7.223045 11.285542 8.081090 34 H 2.449661 4.201276 3.186523 7.115452 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640838 9.878354 44 H 3.392248 5.150905 5.019928 9.901025 6.141743 45 H 2.548463 3.918954 3.537079 8.146967 4.487902 46 H 2.767502 4.802511 4.192122 8.574529 5.087120 47 H 2.691465 4.483705 4.393809 9.427063 5.577742 48 H 3.436175 5.707917 5.404758 10.243029 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087571 9.047080 7.939983 6.727492 27 C 8.712160 9.622843 9.383102 8.163003 7.075871 28 C 10.095536 11.006750 10.743110 9.501250 8.437988 29 C 10.854742 11.865673 11.728575 10.541306 9.396684 30 C 10.334807 11.445420 11.470923 10.378061 9.144920 31 C 8.979958 10.114078 10.200402 9.159573 7.895179 32 H 7.863290 8.312584 8.054140 7.301053 6.793789 33 H 9.097820 10.059928 10.117563 9.212706 8.157610 34 H 5.122244 6.015265 5.862928 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274957 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265570 9.061630 8.690711 7.419056 6.433208 42 H 11.932234 12.932259 12.766457 11.558660 10.435714 43 H 11.063365 12.226208 12.334884 11.287917 10.022105 44 H 7.104929 8.264802 8.581043 7.804136 6.566949 45 H 5.426161 6.531054 6.836350 6.118656 4.925811 46 H 6.444849 7.430747 7.308464 6.149039 4.919366 47 H 6.777236 7.931293 8.083849 7.115993 5.805098 48 H 7.833632 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495059 7.264927 7.268811 33 H 3.143995 3.636062 4.050600 4.069359 3.624406 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343110 9.152546 10.522692 11.167987 10.523677 38 H 10.065126 10.645789 12.031858 12.861337 12.395031 39 H 8.165855 8.204613 9.489119 10.621760 10.600058 40 H 5.909443 6.141764 7.481194 8.488840 8.328927 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969700 4.928084 0.000000 35 H 2.830113 7.123371 4.804316 3.491884 0.000000 36 H 7.853701 8.695371 8.562221 5.242912 5.204745 37 H 9.145813 8.313564 9.276322 5.649054 6.816203 38 H 11.047824 9.062191 10.901355 7.037914 8.943674 39 H 9.458317 7.363572 9.485125 5.033720 8.086496 40 H 7.138346 6.440900 7.567566 2.774442 5.629780 41 H 3.369232 5.303943 4.179165 3.168276 4.521699 42 H 3.390745 8.052894 4.836583 6.932970 6.062351 43 H 2.135914 8.060538 4.146369 6.558652 4.573267 44 H 2.800121 5.152982 2.699877 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551769 3.016618 46 H 4.248950 7.402228 6.237020 2.666754 3.062500 47 H 4.430938 8.585878 6.843244 3.901288 2.516597 48 H 3.068134 7.892715 5.739311 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315573 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299512 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816857 10.106217 7.358995 5.454648 42 H 11.094028 12.251233 13.933189 11.597892 9.507641 43 H 9.722777 11.168859 13.144517 11.562290 9.247841 44 H 6.042590 7.113410 9.072106 8.320245 6.123782 45 H 4.824919 5.522151 7.348653 6.693038 4.614300 46 H 5.813765 6.882155 8.457145 6.374394 4.037646 47 H 5.373989 6.966361 8.862333 7.533047 5.145566 48 H 6.703997 8.113986 9.926097 8.087171 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974719 4.522596 0.000000 45 H 4.568103 7.197553 6.081198 1.773211 0.000000 46 H 3.496103 6.397844 6.060033 4.768069 4.402619 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556896 5.136202 4.548394 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717064752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000017 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000172 -0.000000771 -0.000000627 2 9 0.000000048 -0.000000024 -0.000000039 3 9 0.000000804 0.000001216 0.000000459 4 8 0.000000232 0.000000246 0.000000143 5 7 -0.000000593 0.000000455 0.000000652 6 7 -0.000000361 0.000000059 0.000000590 7 7 -0.000000743 0.000000810 0.000001247 8 7 -0.000000008 -0.000000300 -0.000000371 9 7 -0.000000363 -0.000000378 -0.000000122 10 6 -0.000000624 0.000000389 0.000000890 11 6 -0.000000254 0.000000049 0.000000573 12 6 -0.000000289 -0.000000111 0.000000238 13 6 0.000000084 0.000000313 0.000000026 14 6 0.000000210 -0.000000129 -0.000000317 15 6 0.000000621 0.000000011 -0.000000495 16 6 0.000000157 -0.000000404 -0.000000371 17 6 -0.000000258 -0.000000829 -0.000000645 18 6 -0.000000119 -0.000000579 -0.000000435 19 6 -0.000000182 -0.000000512 -0.000000042 20 6 -0.000000182 -0.000000544 -0.000000277 21 6 -0.000000429 -0.000000748 -0.000000497 22 6 -0.000000426 -0.000000763 -0.000000340 23 6 -0.000000314 -0.000000441 -0.000000170 24 6 -0.000000059 -0.000000194 -0.000000260 25 6 -0.000000004 -0.000000267 -0.000000269 26 6 0.000000266 0.000000362 0.000000134 27 6 0.000000463 0.000000687 0.000000255 28 6 0.000000558 0.000000933 0.000000393 29 6 0.000000577 0.000000840 0.000000276 30 6 0.000000388 0.000000513 0.000000157 31 6 0.000000223 0.000000330 0.000000109 32 1 -0.000000722 0.000000551 0.000001134 33 1 -0.000000395 0.000000407 0.000000701 34 1 0.000000124 0.000000115 0.000000050 35 1 0.000000122 -0.000000250 -0.000000377 36 1 -0.000000292 -0.000001110 -0.000000732 37 1 -0.000000533 -0.000000997 -0.000000507 38 1 -0.000000598 -0.000000953 -0.000000357 39 1 0.000000123 -0.000000004 -0.000000061 40 1 0.000000151 -0.000000039 -0.000000197 41 1 0.000000493 0.000000775 0.000000296 42 1 0.000000684 0.000001014 0.000000381 43 1 0.000000329 0.000000446 0.000000140 44 1 -0.000000373 -0.000000119 0.000000149 45 1 -0.000000413 -0.000000201 0.000000176 46 1 0.000000666 0.000000148 -0.000000456 47 1 0.000000662 -0.000000175 -0.000000746 48 1 0.000000724 0.000000175 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001247 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000037 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 5.91D-11 DEPred=-1.42D-11 R=-4.18D+00 Trust test=-4.18D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.48747400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.967693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976567 6.690078 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371019 9.380282 -0.060156 4 8 0 1.086115 8.435273 4.457244 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097947 10.929551 5.983432 7 7 0 2.721415 12.601919 4.591105 8 7 0 -0.484287 7.381154 6.490649 9 7 0 3.759684 4.203436 11.983764 10 6 0 3.035315 11.794288 5.636910 11 6 0 1.504535 12.195400 4.278945 12 6 0 -0.112847 10.439032 5.104450 13 6 0 -0.055270 9.197291 4.171210 14 6 0 -1.348769 8.336828 4.372332 15 6 0 -1.355678 7.109367 3.451679 16 6 0 -1.468505 7.891451 5.803968 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978826 4.687700 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106620 6.377061 10.065286 22 6 0 0.822426 5.801256 10.916238 23 6 0 2.016668 5.281565 10.396190 24 6 0 2.265153 5.349564 9.018675 25 6 0 1.326792 5.924739 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176790 9.302223 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978293 11.847485 6.164124 33 1 0 0.877803 12.587137 3.489892 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072876 8.956082 37 1 0 -1.014777 6.796919 10.485664 38 1 0 0.635298 5.758293 11.983832 39 1 0 3.189822 4.949216 8.616824 40 1 0 1.514919 5.971680 7.109112 41 1 0 1.957086 8.698098 2.405429 42 1 0 0.430831 10.827308 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 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6.333315 9.534109 4.991318 5.910094 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003523 9.164553 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728512 10.848161 6.091715 7.029829 22 C 6.076025 9.956754 11.648553 6.980415 7.942016 23 C 6.766863 10.229110 11.236557 6.788438 7.994275 24 C 6.296973 9.321835 9.933935 5.631908 7.136082 25 C 4.981516 8.000389 8.992369 4.493174 6.111263 26 C 5.262793 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958415 6.885642 4.787621 3.123314 33 H 6.800476 3.471056 5.011632 4.268154 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242854 10.613646 6.055386 6.833731 37 H 4.426248 8.734592 11.373289 6.590888 7.275816 38 H 6.774122 10.818133 12.696029 8.001187 8.788910 39 H 7.122379 9.764986 9.777257 5.820677 7.467578 40 H 4.923662 7.381813 7.984352 3.644938 5.616475 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869624 4.505945 2.593898 5.987968 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161924 2.314435 6.137414 3.360147 2.074141 45 H 3.484470 3.837618 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173928 47 H 3.468741 4.393657 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414139 0.000000 9 N 9.165477 11.236722 7.634363 0.000000 10 C 1.321554 1.358127 5.708960 9.921104 0.000000 11 C 2.204493 1.320416 5.658976 11.327904 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363775 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991107 8.019422 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378452 6.864030 6.510041 19 C 8.227814 10.359754 6.488553 1.162767 9.069277 20 C 5.596150 7.837634 2.462670 5.394483 6.811160 21 C 6.499755 8.758613 3.732140 4.832547 7.669982 22 C 7.229035 9.479582 4.877440 3.510004 8.287619 23 C 7.167900 9.369272 5.090806 2.592462 8.130434 24 C 6.354283 8.509301 4.251787 3.512689 7.318740 25 C 5.518102 7.705841 2.870714 4.835513 6.619425 26 C 4.054978 4.392933 4.434675 11.366155 4.686265 27 C 4.436870 4.494138 5.194004 11.538956 4.815097 28 C 5.530632 5.086083 6.543594 12.854692 5.677266 29 C 6.223350 5.561142 7.216237 13.942412 6.358486 30 C 5.958081 5.475214 6.695392 13.809969 6.260956 31 C 4.942624 4.912742 5.369343 12.587758 5.475552 32 H 2.100226 2.150186 6.322131 9.609759 1.081661 33 H 3.233278 2.147509 6.161338 12.277522 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908117 3.349940 7.715721 8.158525 37 H 6.858410 9.077608 4.072210 5.636127 8.055269 38 H 8.055188 10.287833 5.836284 3.489896 9.081670 39 H 6.625055 8.659658 4.892240 3.495314 7.467180 40 H 5.117379 7.194168 2.523081 5.650477 6.195301 41 H 4.219163 4.538855 4.937982 10.732933 4.603417 42 H 7.173530 6.291074 8.289605 14.944961 7.188416 43 H 6.753634 6.154170 7.454869 14.720717 7.032642 44 H 3.256413 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738895 46 H 5.634493 6.952888 2.992047 9.638418 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328243 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388018 4.275553 3.671816 4.348052 19 C 10.364866 8.981360 8.941572 8.924030 9.262666 20 C 7.375876 5.370805 5.290337 4.935094 5.478707 21 C 8.362454 6.411673 6.534253 6.147630 6.770245 22 C 9.241429 7.494037 7.602552 7.346150 7.885108 23 C 9.245760 7.690047 7.640432 7.546368 7.933461 24 C 8.361163 6.846804 6.609635 6.600961 6.870136 25 C 7.385020 5.646663 5.353195 5.238647 5.560272 26 C 3.315799 2.517401 1.524938 2.537701 2.999466 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395226 4.725833 3.809248 4.771639 4.660696 29 C 4.718082 5.085876 4.353233 5.125937 5.099413 30 C 4.397954 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581324 4.878673 5.915730 34 H 4.348766 2.649794 1.923948 2.490864 3.089809 35 H 4.926142 2.741779 2.169481 1.093748 2.155305 36 H 8.127575 5.746472 5.879527 4.951718 5.673790 37 H 8.603133 6.560178 6.823105 6.313137 7.049169 38 H 10.077559 8.354336 8.563915 8.277699 8.864932 39 H 8.611885 7.306331 6.952714 7.077460 7.211556 40 H 6.837006 5.159993 4.636952 4.613524 4.786593 41 H 3.993243 3.821020 2.723372 3.863665 3.820093 42 H 5.551335 6.133884 5.437069 6.177025 6.063774 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733064 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063207 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173011 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616183 11.505550 7.773930 32 H 6.741478 7.896110 7.011022 8.851184 7.099611 33 H 5.736687 7.635841 7.223042 11.285559 8.081094 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392242 5.150890 5.019920 9.901028 6.141739 45 H 2.548462 3.918943 3.537074 8.146970 4.487900 46 H 2.767501 4.802515 4.192120 8.574520 5.087115 47 H 2.691467 4.483713 4.393809 9.427056 5.577739 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087563 9.047082 7.939996 6.727505 27 C 8.712150 9.622835 9.383105 8.163017 7.075885 28 C 10.095527 11.006742 10.743113 9.501263 8.438001 29 C 10.854732 11.865666 11.728577 10.541319 9.396696 30 C 10.334797 11.445412 11.470925 10.378073 9.144931 31 C 8.979947 10.114069 10.200404 9.159584 7.895190 32 H 7.863277 8.312579 8.054170 7.301115 6.793846 33 H 9.097799 10.059914 10.117576 9.212744 8.157646 34 H 5.122234 6.015257 5.862930 4.746646 3.557324 35 H 6.804019 8.074537 8.405271 7.547484 6.171944 36 H 2.933088 4.252954 5.274953 5.285588 4.288876 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265562 9.061624 8.690714 7.419071 6.433223 42 H 11.932224 12.932252 12.766459 11.558672 10.435726 43 H 11.063354 12.226199 12.334886 11.287927 10.022116 44 H 7.104906 8.264786 8.581044 7.804154 6.566967 45 H 5.426139 6.531037 6.836352 6.118676 4.925833 46 H 6.444849 7.430745 7.308456 6.149024 4.919351 47 H 6.777243 7.931297 8.083843 7.115977 5.805081 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657080 6.495045 7.264912 7.268798 33 H 3.144001 3.636074 4.050611 4.069366 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343090 9.152527 10.522673 11.167967 10.523656 38 H 10.065112 10.645776 12.031845 12.861323 12.395017 39 H 8.165876 8.204636 9.489142 10.621781 10.600078 40 H 5.909468 6.141790 7.481219 8.488862 8.328948 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127971 4.160725 0.000000 34 H 4.436906 4.969707 4.928094 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695370 8.562204 5.242910 5.204745 37 H 9.145791 8.313523 9.276277 5.649035 6.816196 38 H 11.047809 9.062167 10.901327 7.037902 8.943670 39 H 9.458337 7.363663 9.485183 5.033741 8.086502 40 H 7.138367 6.440986 7.567625 2.774476 5.629786 41 H 3.369232 5.303933 4.179180 3.168277 4.521699 42 H 3.390745 8.052878 4.836589 6.932971 6.062349 43 H 2.135914 8.060526 4.146364 6.558652 4.573265 44 H 2.800122 5.152982 2.699872 3.637906 2.572081 45 H 4.103609 4.586087 3.797627 2.551769 3.016623 46 H 4.248954 7.402227 6.237027 2.666749 3.062500 47 H 4.430938 8.585879 6.843245 3.901285 2.516596 48 H 3.068137 7.892710 5.739315 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315587 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759581 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816839 10.106205 7.359020 5.454677 42 H 11.094026 12.251213 13.933176 11.597914 9.507663 43 H 9.722772 11.168837 13.144502 11.562309 9.247860 44 H 6.042573 7.113370 9.072080 8.320276 6.123816 45 H 4.824906 5.522110 7.348626 6.693070 4.614341 46 H 5.813770 6.882158 8.457145 6.374375 4.037622 47 H 5.373999 6.966376 8.862343 7.533023 5.145537 48 H 6.704003 8.113988 9.926097 8.087157 5.701080 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397848 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556894 5.136203 4.548397 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716616639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 -0.000000778 -0.000000667 2 9 0.000000030 0.000000017 -0.000000033 3 9 0.000000761 0.000001226 0.000000495 4 8 0.000000134 0.000000292 0.000000147 5 7 -0.000000118 -0.000000196 0.000000560 6 7 -0.000000781 0.000000575 0.000000585 7 7 -0.000000235 0.000000424 0.000000808 8 7 -0.000000019 -0.000000257 -0.000000300 9 7 -0.000000371 -0.000000375 -0.000000123 10 6 -0.000000640 0.000000365 0.000001144 11 6 -0.000000865 0.000000631 0.000001046 12 6 -0.000000204 0.000000087 0.000000213 13 6 0.000000094 -0.000000002 0.000000049 14 6 0.000000199 -0.000000119 -0.000000311 15 6 0.000000580 0.000000004 -0.000000510 16 6 0.000000123 -0.000000433 -0.000000345 17 6 -0.000000233 -0.000000868 -0.000000558 18 6 -0.000000077 -0.000000547 -0.000000604 19 6 -0.000000223 -0.000000478 -0.000000080 20 6 -0.000000188 -0.000000540 -0.000000359 21 6 -0.000000392 -0.000000830 -0.000000331 22 6 -0.000000509 -0.000000735 -0.000000336 23 6 -0.000000268 -0.000000454 -0.000000264 24 6 -0.000000000 -0.000000210 -0.000000160 25 6 0.000000015 -0.000000213 -0.000000275 26 6 0.000000245 0.000000378 0.000000135 27 6 0.000000439 0.000000700 0.000000277 28 6 0.000000647 0.000000900 0.000000314 29 6 0.000000550 0.000000844 0.000000323 30 6 0.000000364 0.000000533 0.000000167 31 6 0.000000266 0.000000252 0.000000069 32 1 -0.000000681 0.000000555 0.000001125 33 1 -0.000000412 0.000000443 0.000000678 34 1 0.000000122 0.000000162 -0.000000037 35 1 0.000000160 -0.000000250 -0.000000359 36 1 -0.000000366 -0.000001084 -0.000000738 37 1 -0.000000549 -0.000001049 -0.000000497 38 1 -0.000000622 -0.000000977 -0.000000378 39 1 0.000000117 0.000000034 -0.000000080 40 1 0.000000192 -0.000000043 -0.000000179 41 1 0.000000481 0.000000760 0.000000303 42 1 0.000000682 0.000001024 0.000000367 43 1 0.000000341 0.000000450 0.000000122 44 1 -0.000000340 -0.000000134 0.000000197 45 1 -0.000000390 -0.000000216 0.000000071 46 1 0.000000668 0.000000140 -0.000000450 47 1 0.000000677 -0.000000181 -0.000000758 48 1 0.000000711 0.000000168 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000047 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= -1.73D-11 DEPred=-9.97D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.97996584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332934D-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 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.544067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976555 6.690075 2 9 0 -2.017277 10.804809 2.789888 3 9 0 2.371007 9.380266 -0.060163 4 8 0 1.086109 8.435270 4.457240 5 7 0 1.114044 11.201009 5.099613 6 7 0 2.097947 10.929540 5.983447 7 7 0 2.721447 12.601886 4.591109 8 7 0 -0.484289 7.381163 6.490651 9 7 0 3.759698 4.203464 11.983766 10 6 0 3.035329 11.794262 5.636924 11 6 0 1.504563 12.195382 4.278945 12 6 0 -0.112844 10.439035 5.104447 13 6 0 -0.055273 9.197292 4.171209 14 6 0 -1.348776 8.336835 4.372334 15 6 0 -1.355695 7.109376 3.451679 16 6 0 -1.468510 7.891455 5.803969 17 6 0 -2.181134 7.280767 8.049666 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978837 4.687723 11.271181 20 6 0 0.126610 6.441840 8.683643 21 6 0 -0.106640 6.377022 10.065281 22 6 0 0.822409 5.801224 10.916233 23 6 0 2.016676 5.281581 10.396190 24 6 0 2.265179 5.349622 9.018682 25 6 0 1.326815 5.924790 8.175839 26 6 0 0.059173 9.650888 2.719799 27 6 0 1.176782 9.302216 1.959861 28 6 0 1.284507 9.731895 0.645651 29 6 0 0.311468 10.509836 0.036797 30 6 0 -0.808050 10.865457 0.782487 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978303 11.847451 6.164145 33 1 0 0.877842 12.587120 3.489884 34 1 0 0.930477 8.013151 5.323459 35 1 0 -2.212019 8.965313 4.135453 36 1 0 -2.731226 7.072858 8.956076 37 1 0 -1.014816 6.796841 10.485656 38 1 0 0.635265 5.758228 11.983822 39 1 0 3.189866 4.949311 8.616834 40 1 0 1.514957 5.971762 7.109122 41 1 0 1.957076 8.698086 2.405423 42 1 0 0.430825 10.827302 -0.992946 43 1 0 -1.601443 11.471652 0.359180 44 1 0 -0.937897 11.093222 4.816797 45 1 0 -0.267785 10.114802 6.135100 46 1 0 -0.468146 6.498722 3.631728 47 1 0 -2.243990 6.499173 3.635060 48 1 0 -1.360449 7.415302 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435527 3.911135 5.614121 2.839496 0.000000 6 N 5.901496 5.210512 6.245000 3.094270 1.350156 7 N 7.622775 5.378605 5.668859 4.478051 2.191980 8 N 2.556527 5.269445 7.420397 2.777058 4.368167 9 N 9.351333 12.707422 13.182714 9.039073 10.166448 10 C 7.187354 5.883320 6.222981 4.058810 2.081342 11 C 6.600514 4.068702 5.244373 3.787524 1.347137 12 C 4.086393 3.019576 5.827838 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938620 4.256625 17 C 1.715562 6.333324 9.534108 4.991320 5.910103 18 C 2.544038 6.352752 8.790159 4.090193 5.328088 19 C 8.191613 11.589315 12.279608 8.003519 9.164529 20 C 3.984008 7.639902 9.493462 4.770418 6.039039 21 C 4.701755 8.728526 10.848171 6.091728 7.029849 22 C 6.076025 9.956765 11.648560 6.980424 7.942027 23 C 6.766864 10.229108 11.236552 6.788434 7.994255 24 C 6.296976 9.321822 9.933917 5.631889 7.136031 25 C 4.981518 8.000375 8.992351 4.493153 6.111213 26 C 5.262798 2.376571 3.625742 2.356061 3.029710 27 C 6.423864 3.626120 2.347927 2.645131 3.669795 28 C 7.592985 4.080524 1.342497 4.030981 4.693095 29 C 7.835978 3.617952 2.350964 4.944109 5.172423 30 C 6.920047 2.344263 3.608636 4.795567 4.737575 31 C 5.599678 1.355821 4.067471 3.684480 3.704409 32 H 7.964628 6.958426 6.885666 4.787618 3.123314 33 H 6.800502 3.471072 5.011614 4.268139 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200976 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242863 10.613646 6.055389 6.833743 37 H 4.426247 8.734619 11.373310 6.590913 7.275864 38 H 6.774120 10.818151 12.696044 8.001203 8.788938 39 H 7.122381 9.764962 9.777227 5.820646 7.467503 40 H 4.923667 7.381789 7.984320 3.644895 5.616394 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869627 4.505945 2.593898 5.987967 6.142127 43 H 7.358562 2.554592 4.508891 5.765124 5.469811 44 H 4.161951 2.314433 6.137410 3.360147 2.074142 45 H 3.484485 3.837613 6.773777 2.732960 2.039983 46 H 4.214181 4.653052 5.476691 2.616753 5.173927 47 H 3.468723 4.393656 6.576745 3.938783 5.960585 48 H 4.611239 3.474209 4.883682 3.353696 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417712 6.414121 0.000000 9 N 9.165443 11.236673 7.634363 0.000000 10 C 1.321554 1.358127 5.708940 9.921054 0.000000 11 C 2.204493 1.320416 5.658965 11.327870 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304731 4.413361 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724802 15 C 5.738567 6.934627 3.173101 10.363787 6.782665 16 C 4.688474 6.419886 1.304078 8.895241 5.961910 17 C 5.991106 8.019429 2.306489 7.761470 7.307835 18 C 5.207072 7.343679 1.378452 6.864030 6.510027 19 C 8.227781 10.359710 6.488553 1.162767 9.069230 20 C 5.596131 7.837614 2.462670 5.394484 6.811135 21 C 6.499769 8.758628 3.732143 4.832547 7.669993 22 C 7.229039 9.479586 4.877442 3.510003 8.287618 23 C 7.167870 9.369234 5.090806 2.592462 8.130392 24 C 6.354219 8.509225 4.251785 3.512689 7.318661 25 C 5.518039 7.705771 2.870710 4.835513 6.619351 26 C 4.054990 4.392937 4.434673 11.366151 4.686275 27 C 4.436887 4.494138 5.194002 11.538951 4.815109 28 C 5.530651 5.086087 6.543593 12.854686 5.677283 29 C 6.223368 5.561154 7.216236 13.942406 6.358506 30 C 5.958096 5.475229 6.695391 13.809964 6.260974 31 C 4.942635 4.912754 5.369342 12.587754 5.475565 32 H 2.100226 2.150186 6.322109 9.609698 1.081661 33 H 3.233278 2.147509 6.161331 12.277492 3.145338 34 H 3.209968 4.980000 1.939925 8.177890 4.338832 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857947 8.908128 3.349940 7.715725 8.158528 37 H 6.858453 9.077659 4.072217 5.636126 8.055314 38 H 8.055210 10.287858 5.836287 3.489895 9.081692 39 H 6.624964 8.659548 4.892236 3.495315 7.467067 40 H 5.117283 7.194064 2.523074 5.650477 6.195192 41 H 4.219181 4.538848 4.937979 10.732927 4.603426 42 H 7.173549 6.291087 8.289604 14.944955 7.188437 43 H 6.753647 6.154188 7.454869 14.720712 7.032660 44 H 3.256410 3.964568 4.097185 10.995526 4.117109 45 H 2.506688 4.183898 2.765153 9.239665 3.738893 46 H 5.634498 6.952879 2.992057 9.638433 6.658670 47 H 6.632909 7.925446 3.468264 10.536386 7.740583 48 H 6.093636 6.953548 4.180967 11.328255 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788194 4.820247 3.915466 4.674635 18 C 6.664432 4.388023 4.275555 3.671817 4.348053 19 C 10.364834 8.981352 8.941568 8.924032 9.262677 20 C 7.375864 5.370805 5.290337 4.935095 5.478712 21 C 8.362474 6.411697 6.534267 6.147635 6.770245 22 C 9.241439 7.494054 7.602562 7.346154 7.885111 23 C 9.245734 7.690041 7.640429 7.546369 7.933471 24 C 8.361105 6.846776 6.609618 6.600959 6.870152 25 C 7.384965 5.646633 5.353176 5.238645 5.560287 26 C 3.315801 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667084 28 C 4.395227 4.725833 3.809248 4.771639 4.660693 29 C 4.718089 5.085876 4.353233 5.125937 5.099410 30 C 4.397965 4.398237 3.851348 4.424174 4.640328 31 C 3.703091 3.113824 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221578 6.626672 7.632717 33 H 1.081136 2.864009 3.581319 4.878675 5.915727 34 H 4.348752 2.649792 1.923947 2.490864 3.089814 35 H 4.926147 2.741777 2.169480 1.093748 2.155305 36 H 8.127591 5.746488 5.879532 4.951717 5.673783 37 H 8.603185 6.560224 6.823132 6.313146 7.049164 38 H 10.077588 8.354365 8.563932 8.277704 8.864931 39 H 8.611798 7.306286 6.952686 7.077455 7.211576 40 H 6.836919 5.159940 4.636917 4.613518 4.786617 41 H 3.993235 3.821021 2.723372 3.863664 3.820092 42 H 5.551341 6.133884 5.437069 6.177025 6.063771 43 H 5.053278 5.079349 4.700523 5.098659 5.352886 44 H 2.733067 1.091520 2.188689 2.822063 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309392 6.772738 27 C 4.874934 7.242070 6.561822 10.547114 7.381996 28 C 6.129810 8.534526 7.914648 11.883447 8.762106 29 C 6.579098 8.991442 8.559317 12.931483 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773930 32 H 6.741469 7.896104 7.011004 8.851127 7.099580 33 H 5.736692 7.635859 7.223045 11.285532 8.081086 34 H 2.449661 4.201275 3.186523 7.115451 3.795531 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829307 2.743816 2.729642 4.584179 2.162436 38 H 6.867831 5.072259 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595045 2.151186 41 H 4.892383 7.140802 6.284264 9.784103 6.917897 42 H 7.643608 10.058284 9.635941 13.949753 10.628321 43 H 6.517762 8.777422 8.669676 13.640837 9.878354 44 H 3.392252 5.150912 5.019932 9.901024 6.141745 45 H 2.548463 3.918957 3.537080 8.146966 4.487903 46 H 2.767502 4.802510 4.192123 8.574534 5.087123 47 H 2.691465 4.483702 4.393809 9.427068 5.577744 48 H 3.436175 5.707915 5.404759 10.243033 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043742 9.087572 9.047079 7.939979 6.727488 27 C 8.712161 9.622844 9.383101 8.162999 7.075867 28 C 10.095538 11.006751 10.743109 9.501246 8.437984 29 C 10.854744 11.865674 11.728573 10.541302 9.396680 30 C 10.334809 11.445421 11.470922 10.378057 9.144916 31 C 8.979960 10.114079 10.200401 9.159569 7.895175 32 H 7.863283 8.312573 8.054119 7.301024 6.793763 33 H 9.097822 10.059927 10.117555 9.212692 8.157597 34 H 5.122246 6.015265 5.862926 4.746629 3.557303 35 H 6.804023 8.074540 8.405271 7.547480 6.171940 36 H 2.933083 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265572 9.061631 8.690709 7.419052 6.433203 42 H 11.932236 12.932260 12.766455 11.558656 10.435710 43 H 11.063367 12.226209 12.334883 11.287913 10.022102 44 H 7.104935 8.264807 8.581043 7.804131 6.566945 45 H 5.426166 6.531057 6.836349 6.118651 4.925806 46 H 6.444850 7.430750 7.308469 6.149045 4.919372 47 H 6.777236 7.931293 8.083853 7.116000 5.805104 48 H 7.833633 8.935940 8.936120 7.822016 6.540076 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657096 6.495066 7.264935 7.268819 33 H 3.143995 3.636059 4.050598 4.069361 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213576 37 H 8.343115 9.152550 10.522696 11.167991 10.523682 38 H 10.065128 10.645792 12.031861 12.861339 12.395034 39 H 8.165848 8.204607 9.489112 10.621754 10.600052 40 H 5.909436 6.141756 7.481187 8.488833 8.328921 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042820 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323527 3.655203 4.737284 5.442460 5.225140 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517485 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436905 4.969694 4.928079 0.000000 35 H 2.830114 7.123370 4.804320 3.491884 0.000000 36 H 7.853703 8.695367 8.562227 5.242912 5.204745 37 H 9.145817 8.313565 9.276331 5.649057 6.816204 38 H 11.047826 9.062184 10.901358 7.037916 8.943675 39 H 9.458311 7.363535 9.485104 5.033713 8.086495 40 H 7.138340 6.440867 7.567547 2.774433 5.629779 41 H 3.369232 5.303946 4.179161 3.168276 4.521699 42 H 3.390745 8.052904 4.836584 6.932970 6.062352 43 H 2.135914 8.060546 4.146375 6.558652 4.573268 44 H 2.800119 5.152982 2.699878 3.637906 2.572083 45 H 4.103606 4.586085 3.797630 2.551770 3.016614 46 H 4.248948 7.402226 6.237018 2.666757 3.062500 47 H 4.430937 8.585876 6.843245 3.901289 2.516597 48 H 3.068132 7.892717 5.739312 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315570 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299011 4.958040 2.474656 0.000000 41 H 8.217822 8.816861 10.106220 7.358988 5.454640 42 H 11.094028 12.251237 13.933192 11.597886 9.507635 43 H 9.722779 11.168863 13.144519 11.562284 9.247835 44 H 6.042598 7.113421 9.072114 8.320237 6.123773 45 H 4.824922 5.522160 7.348659 6.693030 4.614289 46 H 5.813763 6.882154 8.457146 6.374402 4.037654 47 H 5.373986 6.966357 8.862333 7.533056 5.145576 48 H 6.703995 8.113986 9.926098 8.087176 5.701100 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974716 4.522594 0.000000 45 H 4.568105 7.197553 6.081196 1.773211 0.000000 46 H 3.496102 6.397841 6.060031 4.768069 4.402619 47 H 4.898590 6.877920 5.989140 4.920128 4.819581 48 H 3.556896 5.136200 4.548392 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718233596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3049 2479. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000160 -0.000000770 -0.000000641 2 9 0.000000049 -0.000000025 -0.000000065 3 9 0.000000817 0.000001216 0.000000452 4 8 0.000000208 0.000000265 0.000000108 5 7 -0.000000614 0.000000628 0.000000581 6 7 -0.000000299 -0.000000116 0.000000696 7 7 -0.000000944 0.000000820 0.000001232 8 7 0.000000013 -0.000000354 -0.000000296 9 7 -0.000000306 -0.000000418 -0.000000070 10 6 -0.000000626 0.000000435 0.000000840 11 6 -0.000000113 0.000000060 0.000000477 12 6 -0.000000351 -0.000000124 0.000000270 13 6 0.000000114 0.000000317 0.000000018 14 6 0.000000219 -0.000000143 -0.000000316 15 6 0.000000617 0.000000010 -0.000000508 16 6 0.000000081 -0.000000332 -0.000000461 17 6 -0.000000191 -0.000000848 -0.000000648 18 6 -0.000000128 -0.000000589 -0.000000326 19 6 -0.000000272 -0.000000451 -0.000000121 20 6 -0.000000177 -0.000000545 -0.000000308 21 6 -0.000000408 -0.000000737 -0.000000554 22 6 -0.000000419 -0.000000770 -0.000000330 23 6 -0.000000308 -0.000000441 -0.000000206 24 6 -0.000000075 -0.000000186 -0.000000265 25 6 -0.000000034 -0.000000278 -0.000000192 26 6 0.000000303 0.000000370 0.000000122 27 6 0.000000457 0.000000690 0.000000254 28 6 0.000000547 0.000000924 0.000000414 29 6 0.000000574 0.000000845 0.000000276 30 6 0.000000380 0.000000513 0.000000171 31 6 0.000000216 0.000000340 0.000000107 32 1 -0.000000733 0.000000544 0.000001140 33 1 -0.000000347 0.000000365 0.000000771 34 1 0.000000123 0.000000101 0.000000052 35 1 0.000000127 -0.000000260 -0.000000367 36 1 -0.000000286 -0.000001112 -0.000000748 37 1 -0.000000533 -0.000000993 -0.000000496 38 1 -0.000000593 -0.000000952 -0.000000356 39 1 0.000000111 -0.000000006 -0.000000050 40 1 0.000000159 -0.000000043 -0.000000207 41 1 0.000000495 0.000000774 0.000000294 42 1 0.000000684 0.000001014 0.000000379 43 1 0.000000332 0.000000444 0.000000140 44 1 -0.000000344 -0.000000132 0.000000164 45 1 -0.000000421 -0.000000195 0.000000222 46 1 0.000000673 0.000000142 -0.000000453 47 1 0.000000663 -0.000000173 -0.000000744 48 1 0.000000724 0.000000173 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000049 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= -3.87D-11 DEPred=-1.54D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.88897158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 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-0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000030 0.000004 NO Predicted change in Energy=-1.817201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086115 8.435273 4.457244 5 7 0 1.114033 11.201020 5.099610 6 7 0 2.097949 10.929552 5.983429 7 7 0 2.721411 12.601923 4.591103 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794291 5.636905 11 6 0 1.504532 12.195403 4.278944 12 6 0 -0.112847 10.439032 5.104451 13 6 0 -0.055269 9.197291 4.171211 14 6 0 -1.348769 8.336827 4.372332 15 6 0 -1.355677 7.109367 3.451680 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687698 11.271180 20 6 0 0.126610 6.441835 8.683644 21 6 0 -0.106620 6.377062 10.065287 22 6 0 0.822426 5.801257 10.916239 23 6 0 2.016667 5.281563 10.396190 24 6 0 2.265151 5.349561 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731905 0.645657 29 6 0 0.311475 10.509841 0.036801 30 6 0 -0.808046 10.865456 0.782489 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847488 6.164117 33 1 0 0.877797 12.587140 3.489894 34 1 0 0.930483 8.013149 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731218 7.072876 8.956083 37 1 0 -1.014775 6.796923 10.485665 38 1 0 0.635299 5.758296 11.983833 39 1 0 3.189819 4.949211 8.616824 40 1 0 1.514917 5.971675 7.109112 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827309 -0.992942 43 1 0 -1.601442 11.471646 0.359181 44 1 0 -0.937908 11.093211 4.816805 45 1 0 -0.267780 10.114797 6.135105 46 1 0 -0.468126 6.498717 3.631735 47 1 0 -2.243970 6.499161 3.635057 48 1 0 -1.360425 7.415290 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911127 5.614114 2.839501 0.000000 6 N 5.901493 5.210505 6.244974 3.094265 1.350156 7 N 7.622759 5.378588 5.668857 4.478067 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351332 12.707426 13.182721 9.039078 10.166477 10 C 7.187348 5.883307 6.222959 4.058815 2.081342 11 C 6.600493 4.068686 5.244377 3.787537 1.347137 12 C 4.086376 3.019577 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717680 3.812074 5.601635 2.954917 5.055369 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991319 5.910095 18 C 2.544038 6.352748 8.790161 4.090194 5.328092 19 C 8.191612 11.589319 12.279614 8.003524 9.164556 20 C 3.984007 7.639901 9.493465 4.770420 6.039051 21 C 4.701756 8.728511 10.848161 6.091715 7.029829 22 C 6.076025 9.956754 11.648553 6.980415 7.942018 23 C 6.766862 10.229110 11.236557 6.788439 7.994278 24 C 6.296973 9.321836 9.933936 5.631909 7.136086 25 C 4.981516 8.000389 8.992370 4.493176 6.111267 26 C 5.262793 2.376571 3.625742 2.356062 3.029704 27 C 6.423862 3.626120 2.347927 2.645131 3.669789 28 C 7.592983 4.080524 1.342497 4.030981 4.693087 29 C 7.835974 3.617952 2.350964 4.944110 5.172414 30 C 6.920040 2.344263 3.608636 4.795567 4.737565 31 C 5.599671 1.355821 4.067471 3.684480 3.704400 32 H 7.964627 6.958413 6.885637 4.787622 3.123314 33 H 6.800474 3.471053 5.011636 4.268157 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242854 10.613647 6.055387 6.833732 37 H 4.426248 8.734591 11.373288 6.590887 7.275814 38 H 6.774122 10.818133 12.696029 8.001186 8.788911 39 H 7.122379 9.764987 9.777259 5.820679 7.467583 40 H 4.923662 7.381815 7.984353 3.644940 5.616480 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869624 4.505945 2.593898 5.987967 6.142118 43 H 7.358554 2.554592 4.508891 5.765124 5.469800 44 H 4.161921 2.314436 6.137415 3.360147 2.074141 45 H 3.484471 3.837620 6.773774 2.732956 2.039984 46 H 4.214191 4.653056 5.476698 2.616750 5.173928 47 H 3.468742 4.393658 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165482 11.236729 7.634363 0.000000 10 C 1.321554 1.358127 5.708963 9.921111 0.000000 11 C 2.204493 1.320416 5.658978 11.327909 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304726 4.413364 2.976945 10.026388 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688482 6.419890 1.304078 8.895240 5.961918 17 C 5.991110 8.019423 2.306489 7.761468 7.307838 18 C 5.207086 7.343690 1.378451 6.864030 6.510044 19 C 8.227819 10.359761 6.488553 1.162767 9.069284 20 C 5.596154 7.837638 2.462670 5.394483 6.811164 21 C 6.499758 8.758615 3.732140 4.832547 7.669986 22 C 7.229038 9.479586 4.877439 3.510004 8.287623 23 C 7.167904 9.369278 5.090806 2.592462 8.130440 24 C 6.354289 8.509309 4.251787 3.512689 7.318748 25 C 5.518107 7.705848 2.870714 4.835513 6.619433 26 C 4.054975 4.392932 4.434675 11.366156 4.686262 27 C 4.436866 4.494137 5.194004 11.538957 4.815094 28 C 5.530628 5.086081 6.543594 12.854693 5.677261 29 C 6.223346 5.561139 7.216237 13.942412 6.358482 30 C 5.958078 5.475211 6.695392 13.809970 6.260952 31 C 4.942621 4.912739 5.369343 12.587759 5.475548 32 H 2.100226 2.150186 6.322135 9.609768 1.081661 33 H 3.233278 2.147509 6.161339 12.277526 3.145338 34 H 3.209975 4.980022 1.939928 8.177894 4.338847 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857950 8.908118 3.349940 7.715721 8.158529 37 H 6.858412 9.077609 4.072210 5.636128 8.055271 38 H 8.055190 10.287835 5.836283 3.489896 9.081674 39 H 6.625061 8.659667 4.892241 3.495314 7.467189 40 H 5.117385 7.194177 2.523081 5.650477 6.195309 41 H 4.219160 4.538855 4.937982 10.732933 4.603414 42 H 7.173526 6.291070 8.289605 14.944961 7.188412 43 H 6.753631 6.154165 7.454869 14.720717 7.032638 44 H 3.256413 3.964564 4.097181 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738895 46 H 5.634493 6.952889 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093627 6.953548 4.180961 11.328242 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208049 4.788179 4.820242 3.915466 4.674641 18 C 6.664435 4.388017 4.275553 3.671816 4.348051 19 C 10.364870 8.981360 8.941573 8.924031 9.262666 20 C 7.375878 5.370805 5.290337 4.935094 5.478707 21 C 8.362455 6.411671 6.534253 6.147629 6.770245 22 C 9.241431 7.494036 7.602552 7.346150 7.885108 23 C 9.245764 7.690047 7.640433 7.546368 7.933461 24 C 8.361169 6.846805 6.609636 6.600961 6.870135 25 C 7.385025 5.646664 5.353196 5.238647 5.560271 26 C 3.315798 2.517401 1.524938 2.537701 2.999466 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395226 4.725833 3.809248 4.771639 4.660696 29 C 4.718081 5.085877 4.353233 5.125937 5.099414 30 C 4.397951 4.398238 3.851348 4.424174 4.640332 31 C 3.703078 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581324 4.878673 5.915730 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926141 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746471 5.879527 4.951718 5.673790 37 H 8.603131 6.560175 6.823104 6.313137 7.049169 38 H 10.077560 8.354334 8.563914 8.277698 8.864932 39 H 8.611892 7.306333 6.952716 7.077460 7.211555 40 H 6.837012 5.159995 4.636954 4.613524 4.786592 41 H 3.993245 3.821020 2.723372 3.863665 3.820093 42 H 5.551333 6.133885 5.437069 6.177025 6.063775 43 H 5.053261 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173011 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741480 7.896114 7.011027 8.851193 7.099617 33 H 5.736687 7.635839 7.223042 11.285562 8.081095 34 H 2.449662 4.201275 3.186524 7.115455 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392240 5.150888 5.019918 9.901028 6.141737 45 H 2.548463 3.918943 3.537074 8.146970 4.487900 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393809 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075886 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854732 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863282 8.312585 8.054178 7.301125 6.793855 33 H 9.097798 10.059914 10.117579 9.212748 8.157650 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265562 9.061624 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226199 12.334886 11.287928 10.022117 44 H 7.104904 8.264783 8.581043 7.804154 6.566967 45 H 5.426137 6.531035 6.836351 6.118676 4.925834 46 H 6.444848 7.430744 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083842 7.115975 5.805079 48 H 7.833631 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661079 5.657076 6.495039 7.264907 7.268794 33 H 3.144001 3.636077 4.050614 4.069366 3.624404 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522672 11.167966 10.523655 38 H 10.065111 10.645776 12.031844 12.861323 12.395016 39 H 8.165878 8.204638 9.489143 10.621783 10.600080 40 H 5.909469 6.141792 7.481220 8.488864 8.328950 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974909 4.042826 45 H 3.462139 4.492179 5.717541 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517466 0.000000 33 H 3.127969 4.160725 0.000000 34 H 4.436906 4.969709 4.928096 0.000000 35 H 2.830112 7.123372 4.804310 3.491885 0.000000 36 H 7.853697 8.695374 8.562203 5.242911 5.204746 37 H 9.145790 8.313526 9.276274 5.649035 6.816195 38 H 11.047808 9.062172 10.901326 7.037902 8.943670 39 H 9.458338 7.363674 9.485190 5.033742 8.086503 40 H 7.138369 6.440995 7.567631 2.774478 5.629786 41 H 3.369232 5.303929 4.179184 3.168276 4.521699 42 H 3.390745 8.052872 4.836589 6.932970 6.062349 43 H 2.135914 8.060521 4.146362 6.558652 4.573265 44 H 2.800123 5.152982 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797627 2.551769 3.016625 46 H 4.248954 7.402227 6.237029 2.666748 3.062500 47 H 4.430939 8.585879 6.843244 3.901285 2.516596 48 H 3.068137 7.892708 5.739315 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106205 7.359022 5.454679 42 H 11.094026 12.251212 13.933175 11.597915 9.507665 43 H 9.722772 11.168836 13.144501 11.562310 9.247862 44 H 6.042571 7.113366 9.072077 8.320277 6.123818 45 H 4.824907 5.522107 7.348624 6.693071 4.614342 46 H 5.813770 6.882158 8.457145 6.374373 4.037620 47 H 5.374000 6.966377 8.862343 7.533022 5.145535 48 H 6.704003 8.113988 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522599 0.000000 45 H 4.568101 7.197554 6.081200 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136204 4.548398 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716326042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000014 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3280 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3354 929. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000029 -0.000000802 -0.000000632 2 9 0.000000036 0.000000016 -0.000000009 3 9 0.000000736 0.000001232 0.000000514 4 8 0.000000174 0.000000311 0.000000106 5 7 -0.000000323 -0.000000330 0.000000418 6 7 -0.000000699 0.000000595 0.000000757 7 7 -0.000000245 0.000000140 0.000000917 8 7 0.000000117 -0.000000276 -0.000000318 9 7 -0.000000352 -0.000000387 -0.000000102 10 6 -0.000000523 0.000000631 0.000000973 11 6 -0.000000696 0.000000892 0.000001118 12 6 -0.000000244 0.000000040 0.000000141 13 6 0.000000083 -0.000000089 0.000000057 14 6 0.000000232 -0.000000097 -0.000000323 15 6 0.000000556 0.000000011 -0.000000511 16 6 -0.000000052 -0.000000393 -0.000000396 17 6 -0.000000265 -0.000000854 -0.000000591 18 6 -0.000000170 -0.000000566 -0.000000500 19 6 -0.000000304 -0.000000426 -0.000000153 20 6 -0.000000165 -0.000000536 -0.000000383 21 6 -0.000000395 -0.000000843 -0.000000292 22 6 -0.000000501 -0.000000732 -0.000000336 23 6 -0.000000215 -0.000000487 -0.000000236 24 6 0.000000018 -0.000000232 -0.000000110 25 6 0.000000023 -0.000000204 -0.000000271 26 6 0.000000201 0.000000397 0.000000135 27 6 0.000000465 0.000000700 0.000000254 28 6 0.000000666 0.000000909 0.000000276 29 6 0.000000552 0.000000837 0.000000338 30 6 0.000000382 0.000000531 0.000000150 31 6 0.000000236 0.000000253 0.000000066 32 1 -0.000000736 0.000000521 0.000001118 33 1 -0.000000454 0.000000430 0.000000677 34 1 0.000000103 0.000000152 0.000000014 35 1 0.000000165 -0.000000239 -0.000000357 36 1 -0.000000359 -0.000001066 -0.000000765 37 1 -0.000000542 -0.000001047 -0.000000497 38 1 -0.000000620 -0.000000968 -0.000000390 39 1 0.000000107 0.000000032 -0.000000088 40 1 0.000000197 -0.000000053 -0.000000201 41 1 0.000000485 0.000000754 0.000000314 42 1 0.000000681 0.000001023 0.000000374 43 1 0.000000343 0.000000448 0.000000121 44 1 -0.000000364 -0.000000113 0.000000187 45 1 -0.000000381 -0.000000241 0.000000104 46 1 0.000000684 0.000000132 -0.000000444 47 1 0.000000680 -0.000000180 -0.000000758 48 1 0.000000712 0.000000174 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000492 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 0.000000051 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= -1.14D-11 DEPred=-1.82D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.10446337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 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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=-1.445058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690075 2 9 0 -2.017277 10.804807 2.789888 3 9 0 2.371009 9.380270 -0.060162 4 8 0 1.086110 8.435271 4.457241 5 7 0 1.114042 11.201011 5.099614 6 7 0 2.097945 10.929542 5.983447 7 7 0 2.721443 12.601890 4.591111 8 7 0 -0.484289 7.381161 6.490650 9 7 0 3.759696 4.203461 11.983765 10 6 0 3.035326 11.794265 5.636925 11 6 0 1.504559 12.195386 4.278947 12 6 0 -0.112845 10.439034 5.104447 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348775 8.336833 4.372333 15 6 0 -1.355692 7.109374 3.451678 16 6 0 -1.468509 7.891453 5.803968 17 6 0 -2.181133 7.280769 8.049666 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978835 4.687720 11.271181 20 6 0 0.126610 6.441839 8.683643 21 6 0 -0.106635 6.377033 10.065282 22 6 0 0.822414 5.801233 10.916234 23 6 0 2.016675 5.281579 10.396190 24 6 0 2.265173 5.349609 9.018680 25 6 0 1.326810 5.924778 8.175837 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176783 9.302218 1.959862 28 6 0 1.284508 9.731897 0.645651 29 6 0 0.311469 10.509838 0.036797 30 6 0 -0.808050 10.865457 0.782487 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978300 11.847455 6.164145 33 1 0 0.877837 12.587124 3.489887 34 1 0 0.930478 8.013151 5.323459 35 1 0 -2.212018 8.965310 4.135451 36 1 0 -2.731224 7.072862 8.956077 37 1 0 -1.014806 6.796861 10.485658 38 1 0 0.635274 5.758246 11.983825 39 1 0 3.189856 4.949289 8.616831 40 1 0 1.514948 5.971742 7.109119 41 1 0 1.957078 8.698089 2.405423 42 1 0 0.430825 10.827304 -0.992946 43 1 0 -1.601443 11.471651 0.359180 44 1 0 -0.937899 11.093220 4.816797 45 1 0 -0.267786 10.114801 6.135100 46 1 0 -0.468142 6.498720 3.631729 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360444 7.415299 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790712 0.000000 5 N 5.435523 3.911134 5.614121 2.839497 0.000000 6 N 5.901493 5.210512 6.244999 3.094270 1.350156 7 N 7.622771 5.378604 5.668860 4.478052 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368168 9 N 9.351333 12.707422 13.182716 9.039074 10.166451 10 C 7.187351 5.883319 6.222980 4.058810 2.081342 11 C 6.600510 4.068702 5.244376 3.787526 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717671 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256625 17 C 1.715562 6.333321 9.534108 4.991320 5.910100 18 C 2.544038 6.352751 8.790160 4.090193 5.328087 19 C 8.191613 11.589315 12.279610 8.003520 9.164532 20 C 3.984008 7.639901 9.493463 4.770418 6.039039 21 C 4.701755 8.728522 10.848169 6.091725 7.029841 22 C 6.076025 9.956761 11.648559 6.980421 7.942022 23 C 6.766864 10.229108 11.236553 6.788435 7.994257 24 C 6.296975 9.321825 9.933922 5.631894 7.136041 25 C 4.981518 8.000378 8.992356 4.493158 6.111223 26 C 5.262797 2.376571 3.625742 2.356062 3.029710 27 C 6.423863 3.626120 2.347927 2.645132 3.669795 28 C 7.592985 4.080524 1.342497 4.030982 4.693094 29 C 7.835977 3.617952 2.350964 4.944110 5.172423 30 C 6.920045 2.344263 3.608636 4.795567 4.737575 31 C 5.599677 1.355821 4.067471 3.684480 3.704409 32 H 7.964625 6.958425 6.885665 4.787618 3.123314 33 H 6.800498 3.471072 5.011619 4.268142 2.137364 34 H 4.126053 4.785560 5.738251 0.976084 3.200977 35 H 2.840241 2.287403 6.227319 3.355911 4.121971 36 H 2.450494 7.242860 10.613646 6.055388 6.833739 37 H 4.426247 8.734612 11.373305 6.590906 7.275850 38 H 6.774121 10.818146 12.696041 8.001199 8.788928 39 H 7.122381 9.764968 9.777235 5.820654 7.467519 40 H 4.923666 7.381795 7.984328 3.644905 5.616412 41 H 6.563624 4.514596 2.591490 2.244463 3.772796 42 H 8.869627 4.505946 2.593898 5.987968 6.142127 43 H 7.358560 2.554592 4.508891 5.765124 5.469810 44 H 4.161946 2.314433 6.137409 3.360147 2.074142 45 H 3.484480 3.837613 6.773777 2.732960 2.039983 46 H 4.214183 4.653053 5.476693 2.616753 5.173927 47 H 3.468727 4.393656 6.576745 3.938783 5.960585 48 H 4.611241 3.474210 4.883682 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417714 6.414123 0.000000 9 N 9.165446 11.236678 7.634363 0.000000 10 C 1.321554 1.358126 5.708942 9.921059 0.000000 11 C 2.204493 1.320416 5.658967 11.327874 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468597 13 C 3.304731 4.413362 2.976943 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173100 10.363785 6.782665 16 C 4.688474 6.419886 1.304078 8.895241 5.961910 17 C 5.991103 8.019425 2.306489 7.761470 7.307832 18 C 5.207072 7.343678 1.378452 6.864030 6.510027 19 C 8.227785 10.359714 6.488553 1.162767 9.069235 20 C 5.596132 7.837615 2.462670 5.394484 6.811137 21 C 6.499761 8.758620 3.732143 4.832547 7.669985 22 C 7.229033 9.479580 4.877442 3.510004 8.287612 23 C 7.167873 9.369237 5.090806 2.592462 8.130396 24 C 6.354232 8.509238 4.251785 3.512689 7.318675 25 C 5.518051 7.705783 2.870711 4.835513 6.619364 26 C 4.054990 4.392937 4.434673 11.366151 4.686274 27 C 4.436887 4.494139 5.194003 11.538952 4.815109 28 C 5.530650 5.086088 6.543593 12.854688 5.677282 29 C 6.223367 5.561154 7.216236 13.942407 6.358505 30 C 5.958095 5.475229 6.695391 13.809965 6.260973 31 C 4.942635 4.912754 5.369342 12.587754 5.475564 32 H 2.100226 2.150186 6.322111 9.609704 1.081661 33 H 3.233277 2.147509 6.161332 12.277495 3.145338 34 H 3.209969 4.980002 1.939925 8.177891 4.338833 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857944 8.908124 3.349940 7.715725 8.158525 37 H 6.858438 9.077643 4.072216 5.636127 8.055298 38 H 8.055200 10.287847 5.836286 3.489896 9.081680 39 H 6.624983 8.659569 4.892237 3.495315 7.467089 40 H 5.117304 7.194085 2.523076 5.650477 6.195214 41 H 4.219180 4.538849 4.937980 10.732928 4.603426 42 H 7.173548 6.291086 8.289605 14.944956 7.188436 43 H 6.753646 6.154187 7.454869 14.720713 7.032659 44 H 3.256411 3.964568 4.097185 10.995527 4.117109 45 H 2.506689 4.183899 2.765154 9.239667 3.738894 46 H 5.634497 6.952880 2.992055 9.638431 6.658670 47 H 6.632909 7.925447 3.468263 10.536384 7.740583 48 H 6.093635 6.953549 4.180966 11.328253 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799861 2.546127 1.566520 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208058 4.788190 4.820246 3.915466 4.674637 18 C 6.664431 4.388022 4.275554 3.671817 4.348053 19 C 10.364838 8.981353 8.941569 8.924032 9.262675 20 C 7.375865 5.370805 5.290337 4.935095 5.478712 21 C 8.362467 6.411690 6.534263 6.147634 6.770245 22 C 9.241433 7.494049 7.602560 7.346154 7.885111 23 C 9.245737 7.690042 7.640430 7.546369 7.933469 24 C 8.361116 6.846783 6.609622 6.600960 6.870149 25 C 7.384976 5.646640 5.353181 5.238646 5.560284 26 C 3.315803 2.517401 1.524938 2.537701 2.999464 27 C 3.722367 3.583840 2.533580 3.623593 3.667085 28 C 4.395229 4.725833 3.809248 4.771639 4.660694 29 C 4.718090 5.085876 4.353233 5.125937 5.099411 30 C 4.397966 4.398237 3.851348 4.424174 4.640329 31 C 3.703091 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626672 7.632716 33 H 1.081136 2.864009 3.581321 4.878676 5.915729 34 H 4.348754 2.649792 1.923948 2.490864 3.089814 35 H 4.926147 2.741777 2.169480 1.093748 2.155305 36 H 8.127586 5.746484 5.879531 4.951717 5.673784 37 H 8.603169 6.560212 6.823125 6.313144 7.049165 38 H 10.077577 8.354358 8.563928 8.277703 8.864932 39 H 8.611816 7.306297 6.952693 7.077457 7.211572 40 H 6.836938 5.159953 4.636926 4.613520 4.786612 41 H 3.993238 3.821021 2.723372 3.863664 3.820092 42 H 5.551343 6.133884 5.437069 6.177025 6.063772 43 H 5.053278 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874934 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741469 7.896102 7.011004 8.851133 7.099582 33 H 5.736692 7.635855 7.223044 11.285535 8.081087 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392251 5.150908 5.019930 9.901026 6.141744 45 H 2.548462 3.918953 3.537078 8.146968 4.487902 46 H 2.767502 4.802511 4.192123 8.574532 5.087122 47 H 2.691465 4.483705 4.393810 9.427066 5.577743 48 H 3.436175 5.707917 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727492 27 C 8.712159 9.622841 9.383102 8.163003 7.075872 28 C 10.095535 11.006749 10.743110 9.501250 8.437988 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445418 11.470922 10.378061 9.144920 31 C 8.979956 10.114076 10.200401 9.159572 7.895179 32 H 7.863274 8.312567 8.054124 7.301039 6.793777 33 H 9.097815 10.059921 10.117557 9.212702 8.157607 34 H 5.122243 6.015263 5.862927 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690710 7.419057 6.433208 42 H 11.932233 12.932258 12.766456 11.558660 10.435714 43 H 11.063363 12.226206 12.334883 11.287917 10.022105 44 H 7.104929 8.264803 8.581044 7.804137 6.566951 45 H 5.426160 6.531052 6.836350 6.118657 4.925813 46 H 6.444851 7.430750 7.308467 6.149041 4.919368 47 H 6.777238 7.931295 8.083852 7.115995 5.805099 48 H 7.833633 8.935940 8.936119 7.822014 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657095 6.495065 7.264934 7.268817 33 H 3.143998 3.636063 4.050602 4.069364 3.624412 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343108 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645788 12.031857 12.861335 12.395029 39 H 8.165855 8.204614 9.489120 10.621761 10.600059 40 H 5.909444 6.141765 7.481195 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517484 0.000000 33 H 3.127979 4.160726 0.000000 34 H 4.436905 4.969694 4.928081 0.000000 35 H 2.830113 7.123370 4.804320 3.491884 0.000000 36 H 7.853701 8.695363 8.562222 5.242911 5.204745 37 H 9.145811 8.313548 9.276316 5.649052 6.816202 38 H 11.047822 9.062172 10.901348 7.037912 8.943674 39 H 9.458317 7.363559 9.485120 5.033720 8.086497 40 H 7.138347 6.440891 7.567564 2.774444 5.629781 41 H 3.369232 5.303945 4.179165 3.168277 4.521699 42 H 3.390745 8.052902 4.836587 6.932971 6.062351 43 H 2.135914 8.060545 4.146376 6.558652 4.573267 44 H 2.800118 5.152983 2.699877 3.637907 2.572083 45 H 4.103606 4.586086 3.797629 2.551770 3.016615 46 H 4.248949 7.402225 6.237021 2.666756 3.062500 47 H 4.430937 8.585876 6.843247 3.901289 2.516597 48 H 3.068133 7.892716 5.739315 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816856 10.106216 7.358996 5.454649 42 H 11.094028 12.251231 13.933188 11.597893 9.507642 43 H 9.722777 11.168856 13.144515 11.562290 9.247842 44 H 6.042594 7.113410 9.072106 8.320247 6.123784 45 H 4.824918 5.522147 7.348650 6.693040 4.614303 46 H 5.813765 6.882156 8.457147 6.374397 4.037647 47 H 5.373989 6.966363 8.862336 7.533049 5.145567 48 H 6.703997 8.113987 9.926099 8.087173 5.701096 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974715 4.522593 0.000000 45 H 4.568105 7.197552 6.081196 1.773211 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402619 47 H 4.898590 6.877920 5.989141 4.920128 4.819581 48 H 3.556896 5.136201 4.548393 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717608601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000009 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3079 1695. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2354 1317. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000159 -0.000000771 -0.000000653 2 9 0.000000037 -0.000000020 -0.000000081 3 9 0.000000817 0.000001216 0.000000454 4 8 0.000000182 0.000000285 0.000000101 5 7 -0.000000541 0.000000794 0.000000704 6 7 -0.000000284 -0.000000251 0.000000604 7 7 -0.000001008 0.000000964 0.000001209 8 7 -0.000000010 -0.000000357 -0.000000311 9 7 -0.000000319 -0.000000419 -0.000000078 10 6 -0.000000734 0.000000350 0.000000918 11 6 -0.000000114 -0.000000098 0.000000321 12 6 -0.000000355 -0.000000060 0.000000338 13 6 0.000000134 0.000000310 0.000000020 14 6 0.000000218 -0.000000163 -0.000000300 15 6 0.000000624 0.000000011 -0.000000509 16 6 0.000000103 -0.000000335 -0.000000411 17 6 -0.000000174 -0.000000851 -0.000000653 18 6 -0.000000110 -0.000000566 -0.000000358 19 6 -0.000000303 -0.000000419 -0.000000151 20 6 -0.000000178 -0.000000539 -0.000000346 21 6 -0.000000391 -0.000000753 -0.000000502 22 6 -0.000000379 -0.000000787 -0.000000347 23 6 -0.000000301 -0.000000448 -0.000000212 24 6 -0.000000079 -0.000000191 -0.000000198 25 6 -0.000000013 -0.000000284 -0.000000199 26 6 0.000000325 0.000000365 0.000000132 27 6 0.000000456 0.000000687 0.000000261 28 6 0.000000543 0.000000925 0.000000406 29 6 0.000000570 0.000000841 0.000000287 30 6 0.000000378 0.000000512 0.000000178 31 6 0.000000231 0.000000348 0.000000086 32 1 -0.000000692 0.000000552 0.000001165 33 1 -0.000000335 0.000000362 0.000000776 34 1 0.000000121 0.000000101 0.000000034 35 1 0.000000132 -0.000000262 -0.000000364 36 1 -0.000000313 -0.000001113 -0.000000728 37 1 -0.000000549 -0.000000997 -0.000000496 38 1 -0.000000602 -0.000000951 -0.000000373 39 1 0.000000095 0.000000008 -0.000000057 40 1 0.000000159 -0.000000040 -0.000000200 41 1 0.000000489 0.000000773 0.000000295 42 1 0.000000682 0.000001016 0.000000379 43 1 0.000000336 0.000000443 0.000000137 44 1 -0.000000330 -0.000000142 0.000000183 45 1 -0.000000408 -0.000000185 0.000000194 46 1 0.000000665 0.000000146 -0.000000454 47 1 0.000000665 -0.000000175 -0.000000746 48 1 0.000000722 0.000000169 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000057 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.77D-11 DEPred=-1.45D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.88950197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-1.750171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690079 2 9 0 -2.017277 10.804800 2.789887 3 9 0 2.371022 9.380283 -0.060154 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201020 5.099609 6 7 0 2.097951 10.929553 5.983425 7 7 0 2.721408 12.601927 4.591101 8 7 0 -0.484286 7.381153 6.490649 9 7 0 3.759682 4.203431 11.983764 10 6 0 3.035315 11.794294 5.636902 11 6 0 1.504529 12.195404 4.278943 12 6 0 -0.112846 10.439031 5.104451 13 6 0 -0.055269 9.197290 4.171211 14 6 0 -1.348768 8.336827 4.372332 15 6 0 -1.355676 7.109367 3.451680 16 6 0 -1.468505 7.891450 5.803969 17 6 0 -2.181128 7.280780 8.049671 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978824 4.687696 11.271180 20 6 0 0.126610 6.441835 8.683644 21 6 0 -0.106619 6.377063 10.065287 22 6 0 0.822426 5.801256 10.916239 23 6 0 2.016667 5.281562 10.396190 24 6 0 2.265150 5.349558 9.018675 25 6 0 1.326790 5.924734 8.175833 26 6 0 0.059179 9.650889 2.719803 27 6 0 1.176792 9.302224 1.959867 28 6 0 1.284517 9.731905 0.645658 29 6 0 0.311476 10.509841 0.036801 30 6 0 -0.808046 10.865456 0.782489 31 6 0 -0.913192 10.435049 2.095242 32 1 0 3.978294 11.847492 6.164112 33 1 0 0.877793 12.587141 3.489893 34 1 0 0.930483 8.013149 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731218 7.072877 8.956083 37 1 0 -1.014774 6.796924 10.485665 38 1 0 0.635299 5.758296 11.983833 39 1 0 3.189818 4.949207 8.616823 40 1 0 1.514916 5.971673 7.109112 41 1 0 1.957088 8.698098 2.405430 42 1 0 0.430833 10.827309 -0.992941 43 1 0 -1.601441 11.471646 0.359181 44 1 0 -0.937908 11.093210 4.816807 45 1 0 -0.267778 10.114797 6.135106 46 1 0 -0.468125 6.498716 3.631736 47 1 0 -2.243970 6.499161 3.635057 48 1 0 -1.360424 7.415290 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911126 5.614112 2.839502 0.000000 6 N 5.901495 5.210504 6.244970 3.094265 1.350156 7 N 7.622759 5.378585 5.668856 4.478069 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368181 9 N 9.351331 12.707427 13.182721 9.039079 10.166480 10 C 7.187349 5.883305 6.222956 4.058817 2.081342 11 C 6.600492 4.068684 5.244376 3.787538 1.347137 12 C 4.086375 3.019578 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601635 2.954917 5.055369 16 C 1.739097 4.227699 7.165648 2.938621 4.256627 17 C 1.715562 6.333315 9.534109 4.991319 5.910095 18 C 2.544037 6.352748 8.790161 4.090194 5.328093 19 C 8.191612 11.589319 12.279614 8.003524 9.164559 20 C 3.984007 7.639901 9.493464 4.770420 6.039053 21 C 4.701756 8.728512 10.848161 6.091715 7.029831 22 C 6.076025 9.956754 11.648553 6.980415 7.942019 23 C 6.766862 10.229111 11.236557 6.788439 7.994280 24 C 6.296973 9.321837 9.933936 5.631910 7.136089 25 C 4.981516 8.000390 8.992370 4.493176 6.111270 26 C 5.262792 2.376571 3.625742 2.356061 3.029703 27 C 6.423862 3.626120 2.347927 2.645131 3.669788 28 C 7.592983 4.080524 1.342497 4.030981 4.693085 29 C 7.835974 3.617952 2.350964 4.944109 5.172412 30 C 6.920040 2.344263 3.608636 4.795567 4.737564 31 C 5.599671 1.355821 4.067471 3.684480 3.704399 32 H 7.964629 6.958411 6.885633 4.787623 3.123314 33 H 6.800472 3.471049 5.011637 4.268158 2.137364 34 H 4.126052 4.785562 5.738250 0.976084 3.200988 35 H 2.840240 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242854 10.613647 6.055387 6.833733 37 H 4.426248 8.734591 11.373287 6.590887 7.275815 38 H 6.774122 10.818133 12.696029 8.001186 8.788912 39 H 7.122378 9.764988 9.777259 5.820680 7.467587 40 H 4.923662 7.381816 7.984354 3.644941 5.616483 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869624 4.505945 2.593898 5.987967 6.142116 43 H 7.358554 2.554592 4.508891 5.765123 5.469798 44 H 4.161919 2.314438 6.137416 3.360147 2.074141 45 H 3.484472 3.837622 6.773774 2.732956 2.039984 46 H 4.214192 4.653057 5.476699 2.616750 5.173928 47 H 3.468742 4.393658 6.576747 3.938780 5.960585 48 H 4.611250 3.474216 4.883681 3.353689 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417733 6.414144 0.000000 9 N 9.165486 11.236735 7.634363 0.000000 10 C 1.321554 1.358127 5.708966 9.921117 0.000000 11 C 2.204493 1.320416 5.658979 11.327913 2.085245 12 C 2.429163 3.602033 3.377889 10.060026 3.468596 13 C 3.304726 4.413365 2.976945 10.026388 4.294692 14 C 4.604099 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782665 16 C 4.688484 6.419891 1.304078 8.895240 5.961920 17 C 5.991112 8.019424 2.306489 7.761468 7.307840 18 C 5.207089 7.343692 1.378451 6.864030 6.510048 19 C 8.227823 10.359767 6.488553 1.162767 9.069290 20 C 5.596158 7.837641 2.462669 5.394483 6.811169 21 C 6.499761 8.758618 3.732139 4.832547 7.669990 22 C 7.229041 9.479590 4.877439 3.510004 8.287628 23 C 7.167908 9.369283 5.090806 2.592462 8.130446 24 C 6.354293 8.509315 4.251787 3.512689 7.318754 25 C 5.518112 7.705853 2.870714 4.835513 6.619438 26 C 4.054973 4.392931 4.434675 11.366156 4.686260 27 C 4.436863 4.494137 5.194005 11.538957 4.815091 28 C 5.530624 5.086079 6.543595 12.854693 5.677258 29 C 6.223343 5.561136 7.216238 13.942412 6.358478 30 C 5.958076 5.475207 6.695392 13.809970 6.260949 31 C 4.942619 4.912737 5.369343 12.587759 5.475546 32 H 2.100226 2.150186 6.322138 9.609776 1.081661 33 H 3.233278 2.147509 6.161340 12.277529 3.145338 34 H 3.209977 4.980025 1.939928 8.177895 4.338850 35 H 5.084202 6.145838 3.322882 10.951376 6.147523 36 H 6.857953 8.908119 3.349940 7.715721 8.158531 37 H 6.858414 9.077610 4.072210 5.636128 8.055274 38 H 8.055193 10.287838 5.836283 3.489896 9.081678 39 H 6.625066 8.659675 4.892241 3.495314 7.467196 40 H 5.117390 7.194183 2.523081 5.650477 6.195315 41 H 4.219157 4.538856 4.937982 10.732933 4.603413 42 H 7.173523 6.291067 8.289606 14.944961 7.188408 43 H 6.753628 6.154162 7.454869 14.720718 7.032634 44 H 3.256413 3.964564 4.097180 10.995530 4.117108 45 H 2.506692 4.183898 2.765157 9.239669 3.738895 46 H 5.634492 6.952890 2.992046 9.638416 6.658673 47 H 6.632909 7.925449 3.468256 10.536371 7.740586 48 H 6.093626 6.953547 4.180960 11.328242 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208050 4.788179 4.820242 3.915466 4.674641 18 C 6.664436 4.388017 4.275553 3.671816 4.348051 19 C 10.364874 8.981360 8.941573 8.924030 9.262665 20 C 7.375881 5.370805 5.290337 4.935094 5.478706 21 C 8.362456 6.411671 6.534252 6.147629 6.770245 22 C 9.241433 7.494035 7.602552 7.346150 7.885108 23 C 9.245768 7.690047 7.640433 7.546368 7.933460 24 C 8.361173 6.846806 6.609637 6.600961 6.870134 25 C 7.385029 5.646665 5.353196 5.238647 5.560270 26 C 3.315797 2.517401 1.524938 2.537701 2.999466 27 C 3.722367 3.583840 2.533580 3.623594 3.667087 28 C 4.395224 4.725833 3.809248 4.771639 4.660696 29 C 4.718078 5.085877 4.353233 5.125937 5.099414 30 C 4.397949 4.398238 3.851348 4.424174 4.640332 31 C 3.703076 3.113825 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626676 7.632717 33 H 1.081136 2.864008 3.581324 4.878672 5.915730 34 H 4.348770 2.649794 1.923948 2.490863 3.089807 35 H 4.926140 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746471 5.879527 4.951718 5.673791 37 H 8.603132 6.560174 6.823103 6.313137 7.049169 38 H 10.077562 8.354334 8.563914 8.277698 8.864931 39 H 8.611897 7.306334 6.952716 7.077460 7.211554 40 H 6.837016 5.159997 4.636955 4.613524 4.786591 41 H 3.993245 3.821020 2.723372 3.863665 3.820093 42 H 5.551330 6.133885 5.437070 6.177025 6.063775 43 H 5.053258 5.079351 4.700523 5.098659 5.352891 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727102 4.173357 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173011 1.093181 48 H 5.880296 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616183 11.505551 7.773930 32 H 6.741482 7.896117 7.011031 8.851201 7.099623 33 H 5.736686 7.635839 7.223043 11.285565 8.081096 34 H 2.449662 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392239 5.150886 5.019917 9.901027 6.141736 45 H 2.548463 3.918943 3.537073 8.146969 4.487899 46 H 2.767501 4.802515 4.192119 8.574518 5.087114 47 H 2.691467 4.483714 4.393809 9.427054 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622835 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144933 31 C 8.979946 10.114069 10.200404 9.159585 7.895192 32 H 7.863287 8.312591 8.054186 7.301132 6.793862 33 H 9.097799 10.059916 10.117582 9.212752 8.157653 34 H 5.122234 6.015257 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558674 10.435727 43 H 11.063353 12.226199 12.334886 11.287929 10.022117 44 H 7.104902 8.264782 8.581042 7.804154 6.566967 45 H 5.426136 6.531034 6.836351 6.118676 4.925834 46 H 6.444848 7.430744 7.308454 6.149022 4.919349 47 H 6.777244 7.931296 8.083841 7.115974 5.805079 48 H 7.833631 8.935936 8.936109 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661077 5.657074 6.495036 7.264903 7.268790 33 H 3.144001 3.636077 4.050614 4.069365 3.624402 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213571 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918416 4.974910 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323532 3.655209 4.737291 5.442468 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517464 0.000000 33 H 3.127967 4.160725 0.000000 34 H 4.436906 4.969712 4.928098 0.000000 35 H 2.830112 7.123372 4.804308 3.491885 0.000000 36 H 7.853697 8.695378 8.562202 5.242911 5.204746 37 H 9.145790 8.313530 9.276273 5.649034 6.816195 38 H 11.047808 9.062178 10.901327 7.037902 8.943670 39 H 9.458339 7.363682 9.485194 5.033743 8.086503 40 H 7.138370 6.441002 7.567634 2.774479 5.629786 41 H 3.369232 5.303928 4.179185 3.168276 4.521699 42 H 3.390745 8.052867 4.836588 6.932970 6.062349 43 H 2.135914 8.060517 4.146359 6.558652 4.573265 44 H 2.800125 5.152982 2.699871 3.637906 2.572080 45 H 4.103610 4.586088 3.797627 2.551768 3.016626 46 H 4.248955 7.402228 6.237029 2.666748 3.062500 47 H 4.430939 8.585880 6.843243 3.901284 2.516596 48 H 3.068138 7.892708 5.739314 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359023 5.454680 42 H 11.094026 12.251212 13.933175 11.597916 9.507665 43 H 9.722772 11.168836 13.144501 11.562311 9.247862 44 H 6.042569 7.113363 9.072075 8.320277 6.123818 45 H 4.824907 5.522106 7.348623 6.693071 4.614343 46 H 5.813770 6.882158 8.457144 6.374372 4.037619 47 H 5.374000 6.966377 8.862343 7.533020 5.145534 48 H 6.704003 8.113988 9.926097 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974724 4.522601 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496107 6.397850 6.060038 4.768066 4.402617 47 H 4.898591 6.877922 5.989142 4.920123 4.819585 48 H 3.556893 5.136204 4.548398 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716024832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000009 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2980 2758. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000046 -0.000000788 -0.000000647 2 9 0.000000071 0.000000004 -0.000000005 3 9 0.000000752 0.000001226 0.000000501 4 8 0.000000196 0.000000292 0.000000125 5 7 -0.000000296 -0.000000468 0.000000298 6 7 -0.000000771 0.000000777 0.000000803 7 7 -0.000000137 0.000000080 0.000000824 8 7 0.000000086 -0.000000262 -0.000000295 9 7 -0.000000333 -0.000000393 -0.000000088 10 6 -0.000000455 0.000000593 0.000001008 11 6 -0.000000823 0.000000988 0.000001309 12 6 -0.000000221 -0.000000013 0.000000081 13 6 0.000000052 -0.000000065 0.000000056 14 6 0.000000226 -0.000000089 -0.000000334 15 6 0.000000558 0.000000004 -0.000000506 16 6 -0.000000041 -0.000000408 -0.000000414 17 6 -0.000000234 -0.000000855 -0.000000599 18 6 -0.000000143 -0.000000597 -0.000000475 19 6 -0.000000313 -0.000000434 -0.000000155 20 6 -0.000000163 -0.000000534 -0.000000394 21 6 -0.000000403 -0.000000835 -0.000000329 22 6 -0.000000508 -0.000000725 -0.000000325 23 6 -0.000000205 -0.000000487 -0.000000236 24 6 0.000000003 -0.000000225 -0.000000143 25 6 0.000000009 -0.000000199 -0.000000255 26 6 0.000000186 0.000000394 0.000000118 27 6 0.000000453 0.000000705 0.000000269 28 6 0.000000664 0.000000906 0.000000298 29 6 0.000000560 0.000000838 0.000000317 30 6 0.000000367 0.000000535 0.000000163 31 6 0.000000215 0.000000242 0.000000102 32 1 -0.000000733 0.000000527 0.000001105 33 1 -0.000000447 0.000000437 0.000000686 34 1 0.000000106 0.000000159 0.000000019 35 1 0.000000161 -0.000000235 -0.000000362 36 1 -0.000000357 -0.000001065 -0.000000763 37 1 -0.000000537 -0.000001048 -0.000000495 38 1 -0.000000621 -0.000000968 -0.000000381 39 1 0.000000110 0.000000031 -0.000000085 40 1 0.000000196 -0.000000056 -0.000000187 41 1 0.000000481 0.000000758 0.000000307 42 1 0.000000683 0.000001025 0.000000366 43 1 0.000000340 0.000000450 0.000000121 44 1 -0.000000371 -0.000000113 0.000000179 45 1 -0.000000387 -0.000000244 0.000000090 46 1 0.000000679 0.000000135 -0.000000448 47 1 0.000000678 -0.000000181 -0.000000758 48 1 0.000000712 0.000000176 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001309 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000064 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.50D-11 DEPred=-1.75D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.00457686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00001 -0.00001 3.11226 D10 -0.00411 0.00000 0.00000 0.00001 0.00001 -0.00409 D11 -3.13706 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-0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.930822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690075 2 9 0 -2.017278 10.804806 2.789888 3 9 0 2.371010 9.380272 -0.060162 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114041 11.201011 5.099615 6 7 0 2.097943 10.929543 5.983449 7 7 0 2.721442 12.601890 4.591113 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759696 4.203460 11.983765 10 6 0 3.035324 11.794266 5.636927 11 6 0 1.504558 12.195387 4.278949 12 6 0 -0.112846 10.439034 5.104447 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348774 8.336832 4.372332 15 6 0 -1.355690 7.109373 3.451678 16 6 0 -1.468509 7.891453 5.803968 17 6 0 -2.181132 7.280770 8.049666 18 6 0 -0.860607 7.035204 7.770816 19 6 0 2.978835 4.687719 11.271181 20 6 0 0.126611 6.441839 8.683643 21 6 0 -0.106633 6.377037 10.065282 22 6 0 0.822416 5.801237 10.916234 23 6 0 2.016674 5.281578 10.396190 24 6 0 2.265172 5.349604 9.018679 25 6 0 1.326808 5.924774 8.175837 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176784 9.302218 1.959861 28 6 0 1.284508 9.731898 0.645651 29 6 0 0.311468 10.509838 0.036797 30 6 0 -0.808050 10.865457 0.782487 31 6 0 -0.913196 10.435051 2.095240 32 1 0 3.978299 11.847455 6.164148 33 1 0 0.877837 12.587125 3.489889 34 1 0 0.930479 8.013151 5.323459 35 1 0 -2.212018 8.965309 4.135450 36 1 0 -2.731223 7.072863 8.956077 37 1 0 -1.014802 6.796868 10.485658 38 1 0 0.635277 5.758253 11.983825 39 1 0 3.189853 4.949282 8.616830 40 1 0 1.514945 5.971735 7.109118 41 1 0 1.957078 8.698090 2.405423 42 1 0 0.430825 10.827305 -0.992946 43 1 0 -1.601444 11.471650 0.359180 44 1 0 -0.937900 11.093219 4.816795 45 1 0 -0.267788 10.114801 6.135100 46 1 0 -0.468140 6.498720 3.631729 47 1 0 -2.243985 6.499169 3.635058 48 1 0 -1.360443 7.415298 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790712 0.000000 5 N 5.435522 3.911134 5.614122 2.839497 0.000000 6 N 5.901490 5.210512 6.245001 3.094270 1.350156 7 N 7.622769 5.378605 5.668861 4.478052 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368168 9 N 9.351332 12.707422 13.182717 9.039074 10.166452 10 C 7.187349 5.883320 6.222982 4.058810 2.081342 11 C 6.600508 4.068703 5.244378 3.787526 1.347138 12 C 4.086388 3.019575 5.827838 2.423105 1.444259 13 C 4.035701 2.888185 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717672 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256624 17 C 1.715562 6.333320 9.534108 4.991319 5.910098 18 C 2.544038 6.352750 8.790160 4.090193 5.328086 19 C 8.191613 11.589315 12.279610 8.003520 9.164532 20 C 3.984008 7.639901 9.493463 4.770418 6.039039 21 C 4.701755 8.728520 10.848168 6.091723 7.029838 22 C 6.076025 9.956760 11.648558 6.980420 7.942019 23 C 6.766863 10.229108 11.236554 6.788435 7.994257 24 C 6.296975 9.321826 9.933924 5.631895 7.136044 25 C 4.981518 8.000379 8.992358 4.493160 6.111226 26 C 5.262796 2.376571 3.625742 2.356062 3.029711 27 C 6.423863 3.626120 2.347927 2.645132 3.669796 28 C 7.592984 4.080524 1.342497 4.030982 4.693095 29 C 7.835977 3.617952 2.350964 4.944110 5.172424 30 C 6.920044 2.344263 3.608636 4.795567 4.737576 31 C 5.599676 1.355821 4.067471 3.684480 3.704409 32 H 7.964623 6.958425 6.885667 4.787618 3.123315 33 H 6.800497 3.471073 5.011620 4.268142 2.137364 34 H 4.126052 4.785560 5.738251 0.976084 3.200976 35 H 2.840241 2.287403 6.227319 3.355911 4.121971 36 H 2.450494 7.242859 10.613646 6.055388 6.833737 37 H 4.426247 8.734609 11.373303 6.590904 7.275844 38 H 6.774121 10.818144 12.696040 8.001197 8.788924 39 H 7.122381 9.764970 9.777238 5.820656 7.467524 40 H 4.923665 7.381797 7.984331 3.644909 5.616418 41 H 6.563624 4.514596 2.591490 2.244463 3.772797 42 H 8.869626 4.505946 2.593898 5.987968 6.142128 43 H 7.358559 2.554592 4.508891 5.765124 5.469811 44 H 4.161945 2.314432 6.137409 3.360147 2.074142 45 H 3.484478 3.837612 6.773777 2.732960 2.039983 46 H 4.214184 4.653053 5.476693 2.616753 5.173928 47 H 3.468729 4.393656 6.576745 3.938783 5.960585 48 H 4.611242 3.474211 4.883682 3.353695 5.265763 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414123 0.000000 9 N 9.165446 11.236677 7.634363 0.000000 10 C 1.321554 1.358126 5.708941 9.921058 0.000000 11 C 2.204492 1.320416 5.658967 11.327874 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468597 13 C 3.304732 4.413362 2.976944 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173099 10.363784 6.782665 16 C 4.688473 6.419885 1.304078 8.895241 5.961909 17 C 5.991100 8.019423 2.306489 7.761469 7.307829 18 C 5.207070 7.343677 1.378452 6.864030 6.510025 19 C 8.227785 10.359713 6.488553 1.162767 9.069234 20 C 5.596131 7.837613 2.462670 5.394484 6.811135 21 C 6.499756 8.758615 3.732142 4.832547 7.669980 22 C 7.229029 9.479575 4.877441 3.510004 8.287608 23 C 7.167872 9.369236 5.090806 2.592462 8.130395 24 C 6.354235 8.509241 4.251786 3.512689 7.318677 25 C 5.518054 7.705786 2.870712 4.835513 6.619367 26 C 4.054991 4.392938 4.434673 11.366152 4.686275 27 C 4.436888 4.494140 5.194003 11.538953 4.815110 28 C 5.530652 5.086089 6.543593 12.854688 5.677284 29 C 6.223369 5.561156 7.216236 13.942408 6.358507 30 C 5.958096 5.475231 6.695391 13.809965 6.260975 31 C 4.942636 4.912755 5.369342 12.587755 5.475566 32 H 2.100226 2.150186 6.322110 9.609703 1.081661 33 H 3.233277 2.147509 6.161332 12.277496 3.145338 34 H 3.209969 4.980001 1.939926 8.177891 4.338832 35 H 5.084199 6.145843 3.322881 10.951375 6.147522 36 H 6.857940 8.908121 3.349940 7.715724 8.158521 37 H 6.858430 9.077635 4.072215 5.636127 8.055290 38 H 8.055194 10.287840 5.836286 3.489896 9.081673 39 H 6.624990 8.659574 4.892238 3.495314 7.467095 40 H 5.117311 7.194091 2.523077 5.650477 6.195221 41 H 4.219182 4.538849 4.937980 10.732929 4.603427 42 H 7.173550 6.291089 8.289605 14.944957 7.188439 43 H 6.753647 6.154190 7.454869 14.720713 7.032661 44 H 3.256411 3.964568 4.097186 10.995529 4.117109 45 H 2.506689 4.183899 2.765154 9.239668 3.738894 46 H 5.634498 6.952880 2.992055 9.638430 6.658670 47 H 6.632909 7.925447 3.468262 10.536383 7.740583 48 H 6.093636 6.953549 4.180966 11.328253 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208056 4.788189 4.820246 3.915466 4.674637 18 C 6.664430 4.388021 4.275554 3.671817 4.348053 19 C 10.364838 8.981354 8.941569 8.924032 9.262675 20 C 7.375864 5.370805 5.290337 4.935095 5.478711 21 C 8.362463 6.411688 6.534262 6.147633 6.770245 22 C 9.241430 7.494048 7.602559 7.346153 7.885111 23 C 9.245737 7.690042 7.640430 7.546369 7.933469 24 C 8.361119 6.846786 6.609624 6.600960 6.870148 25 C 7.384979 5.646643 5.353182 5.238646 5.560283 26 C 3.315804 2.517401 1.524938 2.537701 2.999464 27 C 3.722369 3.583840 2.533580 3.623593 3.667085 28 C 4.395231 4.725833 3.809248 4.771639 4.660694 29 C 4.718092 5.085876 4.353233 5.125937 5.099411 30 C 4.397968 4.398236 3.851348 4.424174 4.640329 31 C 3.703093 3.113824 2.564707 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626672 7.632716 33 H 1.081136 2.864009 3.581322 4.878677 5.915731 34 H 4.348754 2.649792 1.923948 2.490864 3.089814 35 H 4.926148 2.741777 2.169480 1.093748 2.155305 36 H 8.127584 5.746483 5.879530 4.951717 5.673785 37 H 8.603163 6.560208 6.823123 6.313143 7.049166 38 H 10.077572 8.354355 8.563926 8.277703 8.864932 39 H 8.611822 7.306301 6.952696 7.077457 7.211571 40 H 6.836944 5.159958 4.636929 4.613521 4.786610 41 H 3.993239 3.821021 2.723372 3.863664 3.820092 42 H 5.551345 6.133884 5.437069 6.177025 6.063772 43 H 5.053280 5.079348 4.700523 5.098658 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727096 4.173354 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880301 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874934 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579097 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856554 6.616184 11.505547 7.773930 32 H 6.741468 7.896099 7.011002 8.851131 7.099580 33 H 5.736692 7.635854 7.223043 11.285536 8.081086 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643607 10.058283 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392251 5.150908 5.019931 9.901027 6.141745 45 H 2.548461 3.918951 3.537078 8.146969 4.487902 46 H 2.767502 4.802512 4.192123 8.574531 5.087121 47 H 2.691465 4.483706 4.393810 9.427066 5.577743 48 H 3.436175 5.707917 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334805 11.445417 11.470922 10.378062 9.144921 31 C 8.979955 10.114075 10.200401 9.159574 7.895180 32 H 7.863268 8.312561 8.054122 7.301042 6.793780 33 H 9.097812 10.059918 10.117557 9.212705 8.157610 34 H 5.122241 6.015262 5.862927 4.746634 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419058 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287918 10.022107 44 H 7.104928 8.264802 8.581045 7.804140 6.566954 45 H 5.426157 6.531051 6.836351 6.118661 4.925816 46 H 6.444851 7.430750 7.308466 6.149040 4.919367 47 H 6.777239 7.931296 8.083851 7.115994 5.805098 48 H 7.833633 8.935940 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657097 6.495067 7.264936 7.268819 33 H 3.144000 3.636065 4.050604 4.069366 3.624415 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343106 9.152543 10.522688 11.167983 10.523673 38 H 10.065122 10.645787 12.031855 12.861334 12.395028 39 H 8.165858 8.204617 9.489123 10.621763 10.600061 40 H 5.909447 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980156 4.918408 4.974901 4.042818 45 H 3.462138 4.492181 5.717542 6.138476 5.431927 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517485 0.000000 33 H 3.127981 4.160726 0.000000 34 H 4.436905 4.969693 4.928082 0.000000 35 H 2.830112 7.123370 4.804321 3.491884 0.000000 36 H 7.853701 8.695360 8.562220 5.242911 5.204745 37 H 9.145808 8.313539 9.276311 5.649049 6.816201 38 H 11.047820 9.062164 10.901343 7.037911 8.943673 39 H 9.458319 7.363565 9.485125 5.033723 8.086498 40 H 7.138349 6.440898 7.567570 2.774448 5.629782 41 H 3.369232 5.303946 4.179166 3.168277 4.521699 42 H 3.390745 8.052904 4.836589 6.932971 6.062350 43 H 2.135914 8.060547 4.146379 6.558652 4.573266 44 H 2.800117 5.152983 2.699876 3.637907 2.572083 45 H 4.103605 4.586086 3.797629 2.551771 3.016614 46 H 4.248950 7.402225 6.237023 2.666756 3.062500 47 H 4.430937 8.585876 6.843248 3.901289 2.516597 48 H 3.068133 7.892716 5.739316 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358999 5.454653 42 H 11.094027 12.251229 13.933186 11.597896 9.507645 43 H 9.722776 11.168854 13.144513 11.562293 9.247844 44 H 6.042593 7.113406 9.072104 8.320251 6.123789 45 H 4.824916 5.522143 7.348648 6.693045 4.614309 46 H 5.813766 6.882157 8.457147 6.374395 4.037645 47 H 5.373990 6.966364 8.862337 7.533047 5.145565 48 H 6.703998 8.113987 9.926099 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974714 4.522592 0.000000 45 H 4.568105 7.197552 6.081195 1.773211 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402618 47 H 4.898590 6.877920 5.989140 4.920128 4.819580 48 H 3.556896 5.136201 4.548393 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717409534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000008 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000165 -0.000000779 -0.000000639 2 9 0.000000005 -0.000000011 -0.000000090 3 9 0.000000810 0.000001220 0.000000460 4 8 0.000000164 0.000000298 0.000000093 5 7 -0.000000565 0.000000957 0.000000863 6 7 -0.000000225 -0.000000416 0.000000502 7 7 -0.000001091 0.000001107 0.000001300 8 7 -0.000000018 -0.000000361 -0.000000347 9 7 -0.000000341 -0.000000410 -0.000000096 10 6 -0.000000812 0.000000324 0.000000917 11 6 -0.000000008 -0.000000293 0.000000128 12 6 -0.000000358 -0.000000009 0.000000403 13 6 0.000000162 0.000000319 0.000000015 14 6 0.000000214 -0.000000179 -0.000000289 15 6 0.000000630 0.000000021 -0.000000510 16 6 0.000000143 -0.000000335 -0.000000383 17 6 -0.000000207 -0.000000853 -0.000000633 18 6 -0.000000116 -0.000000533 -0.000000397 19 6 -0.000000284 -0.000000421 -0.000000139 20 6 -0.000000185 -0.000000544 -0.000000331 21 6 -0.000000387 -0.000000756 -0.000000474 22 6 -0.000000371 -0.000000797 -0.000000358 23 6 -0.000000307 -0.000000450 -0.000000203 24 6 -0.000000069 -0.000000195 -0.000000172 25 6 -0.000000005 -0.000000287 -0.000000219 26 6 0.000000351 0.000000359 0.000000144 27 6 0.000000457 0.000000683 0.000000256 28 6 0.000000536 0.000000931 0.000000393 29 6 0.000000567 0.000000837 0.000000300 30 6 0.000000385 0.000000508 0.000000175 31 6 0.000000255 0.000000363 0.000000055 32 1 -0.000000697 0.000000557 0.000001169 33 1 -0.000000339 0.000000364 0.000000758 34 1 0.000000121 0.000000094 0.000000024 35 1 0.000000132 -0.000000266 -0.000000361 36 1 -0.000000316 -0.000001116 -0.000000729 37 1 -0.000000551 -0.000000997 -0.000000499 38 1 -0.000000603 -0.000000951 -0.000000380 39 1 0.000000096 0.000000009 -0.000000059 40 1 0.000000158 -0.000000034 -0.000000210 41 1 0.000000494 0.000000770 0.000000299 42 1 0.000000681 0.000001014 0.000000385 43 1 0.000000338 0.000000442 0.000000137 44 1 -0.000000325 -0.000000144 0.000000193 45 1 -0.000000408 -0.000000180 0.000000206 46 1 0.000000666 0.000000146 -0.000000452 47 1 0.000000665 -0.000000174 -0.000000745 48 1 0.000000721 0.000000167 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000074 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.77D-11 DEPred=-1.93D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.35003135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000024 0.000004 NO Predicted change in Energy=-2.409654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690079 2 9 0 -2.017277 10.804800 2.789887 3 9 0 2.371022 9.380283 -0.060153 4 8 0 1.086116 8.435272 4.457244 5 7 0 1.114033 11.201021 5.099608 6 7 0 2.097953 10.929554 5.983422 7 7 0 2.721406 12.601929 4.591098 8 7 0 -0.484287 7.381153 6.490650 9 7 0 3.759681 4.203430 11.983764 10 6 0 3.035315 11.794296 5.636898 11 6 0 1.504527 12.195405 4.278941 12 6 0 -0.112846 10.439031 5.104452 13 6 0 -0.055269 9.197290 4.171212 14 6 0 -1.348768 8.336827 4.372333 15 6 0 -1.355676 7.109367 3.451680 16 6 0 -1.468505 7.891451 5.803969 17 6 0 -2.181128 7.280780 8.049671 18 6 0 -0.860605 7.035204 7.770819 19 6 0 2.978824 4.687695 11.271180 20 6 0 0.126610 6.441834 8.683645 21 6 0 -0.106620 6.377062 10.065287 22 6 0 0.822426 5.801255 10.916239 23 6 0 2.016666 5.281561 10.396191 24 6 0 2.265150 5.349558 9.018676 25 6 0 1.326790 5.924734 8.175834 26 6 0 0.059179 9.650889 2.719803 27 6 0 1.176792 9.302224 1.959868 28 6 0 1.284518 9.731905 0.645658 29 6 0 0.311477 10.509842 0.036802 30 6 0 -0.808045 10.865456 0.782489 31 6 0 -0.913192 10.435049 2.095243 32 1 0 3.978295 11.847495 6.164108 33 1 0 0.877790 12.587141 3.489892 34 1 0 0.930483 8.013148 5.323460 35 1 0 -2.212014 8.965300 4.135447 36 1 0 -2.731218 7.072877 8.956084 37 1 0 -1.014775 6.796923 10.485666 38 1 0 0.635298 5.758295 11.983833 39 1 0 3.189818 4.949207 8.616824 40 1 0 1.514915 5.971673 7.109112 41 1 0 1.957088 8.698098 2.405431 42 1 0 0.430835 10.827309 -0.992941 43 1 0 -1.601440 11.471647 0.359181 44 1 0 -0.937908 11.093209 4.816809 45 1 0 -0.267775 10.114796 6.135107 46 1 0 -0.468125 6.498716 3.631737 47 1 0 -2.243970 6.499161 3.635058 48 1 0 -1.360424 7.415290 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646208 4.245679 4.790711 0.000000 5 N 5.435514 3.911125 5.614111 2.839502 0.000000 6 N 5.901497 5.210504 6.244967 3.094264 1.350156 7 N 7.622760 5.378583 5.668854 4.478071 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368182 9 N 9.351331 12.707427 13.182721 9.039079 10.166482 10 C 7.187351 5.883304 6.222953 4.058818 2.081342 11 C 6.600492 4.068682 5.244374 3.787539 1.347137 12 C 4.086375 3.019579 5.827838 2.423104 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812075 5.601635 2.954917 5.055369 16 C 1.739097 4.227700 7.165648 2.938621 4.256628 17 C 1.715562 6.333316 9.534109 4.991319 5.910097 18 C 2.544037 6.352749 8.790161 4.090194 5.328094 19 C 8.191612 11.589320 12.279614 8.003524 9.164560 20 C 3.984007 7.639902 9.493464 4.770420 6.039055 21 C 4.701756 8.728512 10.848161 6.091715 7.029833 22 C 6.076025 9.956755 11.648552 6.980415 7.942021 23 C 6.766862 10.229111 11.236557 6.788439 7.994282 24 C 6.296973 9.321837 9.933936 5.631910 7.136090 25 C 4.981516 8.000390 8.992370 4.493176 6.111271 26 C 5.262793 2.376571 3.625742 2.356061 3.029702 27 C 6.423862 3.626120 2.347927 2.645131 3.669787 28 C 7.592983 4.080524 1.342497 4.030981 4.693084 29 C 7.835974 3.617952 2.350964 4.944109 5.172410 30 C 6.920041 2.344263 3.608636 4.795567 4.737562 31 C 5.599671 1.355821 4.067471 3.684480 3.704397 32 H 7.964631 6.958409 6.885629 4.787624 3.123314 33 H 6.800471 3.471046 5.011637 4.268159 2.137364 34 H 4.126052 4.785562 5.738249 0.976084 3.200989 35 H 2.840240 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242854 10.613647 6.055387 6.833734 37 H 4.426248 8.734592 11.373287 6.590887 7.275817 38 H 6.774122 10.818134 12.696028 8.001187 8.788914 39 H 7.122378 9.764988 9.777258 5.820680 7.467588 40 H 4.923662 7.381816 7.984353 3.644941 5.616484 41 H 6.563624 4.514596 2.591490 2.244462 3.772791 42 H 8.869624 4.505945 2.593898 5.987967 6.142114 43 H 7.358555 2.554592 4.508891 5.765123 5.469797 44 H 4.161918 2.314439 6.137417 3.360147 2.074141 45 H 3.484473 3.837624 6.773773 2.732955 2.039984 46 H 4.214192 4.653057 5.476699 2.616749 5.173929 47 H 3.468743 4.393658 6.576747 3.938780 5.960585 48 H 4.611250 3.474216 4.883681 3.353689 5.265758 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417736 6.414146 0.000000 9 N 9.165489 11.236740 7.634363 0.000000 10 C 1.321554 1.358127 5.708968 9.921122 0.000000 11 C 2.204493 1.320416 5.658980 11.327916 2.085245 12 C 2.429163 3.602033 3.377888 10.060026 3.468596 13 C 3.304725 4.413365 2.976946 10.026388 4.294692 14 C 4.604099 5.899599 2.479498 10.055601 5.724806 15 C 5.738562 6.934632 3.173093 10.363774 6.782665 16 C 4.688485 6.419892 1.304078 8.895240 5.961921 17 C 5.991115 8.019426 2.306489 7.761468 7.307843 18 C 5.207092 7.343695 1.378451 6.864030 6.510051 19 C 8.227826 10.359772 6.488553 1.162767 9.069295 20 C 5.596161 7.837645 2.462669 5.394483 6.811173 21 C 6.499765 8.758622 3.732140 4.832547 7.669994 22 C 7.229045 9.479594 4.877439 3.510004 8.287633 23 C 7.167911 9.369288 5.090806 2.592462 8.130451 24 C 6.354295 8.509319 4.251787 3.512689 7.318759 25 C 5.518114 7.705856 2.870714 4.835513 6.619442 26 C 4.054971 4.392930 4.434675 11.366156 4.686259 27 C 4.436860 4.494136 5.194005 11.538957 4.815089 28 C 5.530621 5.086077 6.543595 12.854692 5.677255 29 C 6.223339 5.561134 7.216238 13.942412 6.358475 30 C 5.958073 5.475204 6.695392 13.809970 6.260946 31 C 4.942617 4.912735 5.369343 12.587759 5.475544 32 H 2.100226 2.150186 6.322142 9.609783 1.081661 33 H 3.233278 2.147509 6.161340 12.277531 3.145338 34 H 3.209978 4.980027 1.939928 8.177895 4.338853 35 H 5.084203 6.145838 3.322882 10.951376 6.147522 36 H 6.857956 8.908121 3.349940 7.715721 8.158535 37 H 6.858418 9.077614 4.072210 5.636128 8.055278 38 H 8.055197 10.287843 5.836283 3.489896 9.081683 39 H 6.625067 8.659679 4.892240 3.495314 7.467200 40 H 5.117391 7.194186 2.523081 5.650477 6.195318 41 H 4.219154 4.538857 4.937982 10.732933 4.603412 42 H 7.173519 6.291064 8.289606 14.944961 7.188404 43 H 6.753626 6.154158 7.454870 14.720718 7.032631 44 H 3.256413 3.964563 4.097179 10.995529 4.117107 45 H 2.506693 4.183897 2.765157 9.239667 3.738895 46 H 5.634492 6.952891 2.992046 9.638415 6.658674 47 H 6.632910 7.925450 3.468256 10.536371 7.740586 48 H 6.093625 6.953547 4.180960 11.328241 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381310 1.554404 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893463 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208051 4.788179 4.820242 3.915466 4.674641 18 C 6.664438 4.388017 4.275553 3.671816 4.348051 19 C 10.364876 8.981360 8.941573 8.924030 9.262665 20 C 7.375882 5.370804 5.290337 4.935094 5.478706 21 C 8.362459 6.411671 6.534253 6.147629 6.770244 22 C 9.241436 7.494035 7.602552 7.346150 7.885107 23 C 9.245770 7.690047 7.640433 7.546368 7.933460 24 C 8.361175 6.846806 6.609636 6.600961 6.870134 25 C 7.385031 5.646664 5.353196 5.238647 5.560270 26 C 3.315795 2.517402 1.524938 2.537702 2.999466 27 C 3.722365 3.583840 2.533580 3.623594 3.667087 28 C 4.395222 4.725833 3.809248 4.771639 4.660697 29 C 4.718076 5.085877 4.353233 5.125937 5.099414 30 C 4.397946 4.398238 3.851349 4.424174 4.640333 31 C 3.703073 3.113826 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626677 7.632717 33 H 1.081136 2.864007 3.581324 4.878671 5.915728 34 H 4.348772 2.649794 1.923948 2.490863 3.089807 35 H 4.926139 2.741780 2.169481 1.093748 2.155305 36 H 8.127576 5.746471 5.879527 4.951718 5.673791 37 H 8.603134 6.560174 6.823104 6.313137 7.049169 38 H 10.077565 8.354334 8.563914 8.277698 8.864931 39 H 8.611899 7.306333 6.952716 7.077460 7.211554 40 H 6.837018 5.159996 4.636954 4.613524 4.786590 41 H 3.993245 3.821019 2.723372 3.863665 3.820093 42 H 5.551328 6.133885 5.437070 6.177025 6.063775 43 H 5.053254 5.079351 4.700523 5.098659 5.352891 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727103 4.173357 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173011 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865427 6.248511 5.761994 10.309397 6.772739 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579098 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218710 7.969337 12.748244 9.103310 31 C 4.531327 6.856551 6.616183 11.505551 7.773931 32 H 6.741485 7.896121 7.011035 8.851207 7.099628 33 H 5.736685 7.635838 7.223043 11.285567 8.081097 34 H 2.449662 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633901 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635941 13.949759 10.628323 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392237 5.150884 5.019916 9.901026 6.141735 45 H 2.548464 3.918944 3.537073 8.146968 4.487899 46 H 2.767501 4.802515 4.192119 8.574518 5.087113 47 H 2.691467 4.483714 4.393809 9.427054 5.577738 48 H 3.436175 5.707921 5.404757 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854732 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895192 32 H 7.863293 8.312598 8.054192 7.301138 6.793867 33 H 9.097800 10.059917 10.117584 9.212753 8.157654 34 H 5.122234 6.015257 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171944 36 H 2.933088 4.252954 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226199 12.334886 11.287929 10.022117 44 H 7.104901 8.264781 8.581041 7.804153 6.566966 45 H 5.426136 6.531034 6.836350 6.118674 4.925833 46 H 6.444848 7.430744 7.308454 6.149022 4.919349 47 H 6.777243 7.931296 8.083841 7.115974 5.805078 48 H 7.833631 8.935935 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661076 5.657072 6.495032 7.264899 7.268787 33 H 3.144000 3.636077 4.050613 4.069363 3.624399 34 H 3.196936 3.610560 4.996128 5.879235 5.637247 35 H 2.762679 4.041122 4.999204 5.054949 4.101712 36 H 7.302305 8.318027 9.605193 10.031167 9.213571 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645775 12.031844 12.861323 12.395017 39 H 8.165878 8.204638 9.489143 10.621783 10.600080 40 H 5.909470 6.141792 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733478 3.980163 4.918417 4.974912 4.042829 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323532 3.655209 4.737292 5.442468 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667163 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517462 0.000000 33 H 3.127964 4.160725 0.000000 34 H 4.436906 4.969715 4.928099 0.000000 35 H 2.830112 7.123372 4.804306 3.491884 0.000000 36 H 7.853697 8.695382 8.562201 5.242911 5.204746 37 H 9.145790 8.313536 9.276275 5.649035 6.816195 38 H 11.047809 9.062185 10.901329 7.037902 8.943670 39 H 9.458339 7.363687 9.485195 5.033743 8.086503 40 H 7.138370 6.441006 7.567635 2.774479 5.629786 41 H 3.369232 5.303926 4.179186 3.168276 4.521699 42 H 3.390745 8.052863 4.836586 6.932970 6.062350 43 H 2.135914 8.060514 4.146355 6.558652 4.573265 44 H 2.800126 5.152981 2.699870 3.637906 2.572080 45 H 4.103611 4.586087 3.797626 2.551768 3.016628 46 H 4.248955 7.402229 6.237028 2.666747 3.062500 47 H 4.430939 8.585881 6.843242 3.901284 2.516596 48 H 3.068138 7.892708 5.739313 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454679 42 H 11.094026 12.251212 13.933175 11.597915 9.507665 43 H 9.722773 11.168837 13.144502 11.562311 9.247862 44 H 6.042568 7.113362 9.072074 8.320276 6.123817 45 H 4.824907 5.522106 7.348622 6.693070 4.614341 46 H 5.813770 6.882158 8.457144 6.374372 4.037619 47 H 5.374000 6.966377 8.862343 7.533020 5.145534 48 H 6.704003 8.113988 9.926096 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464561 5.974726 4.522603 0.000000 45 H 4.568099 7.197554 6.081202 1.773212 0.000000 46 H 3.496107 6.397850 6.060038 4.768066 4.402617 47 H 4.898591 6.877922 5.989142 4.920123 4.819586 48 H 3.556893 5.136204 4.548399 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715964729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000007 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000000777 -0.000000658 2 9 0.000000102 -0.000000005 0.000000008 3 9 0.000000759 0.000001222 0.000000495 4 8 0.000000221 0.000000276 0.000000135 5 7 -0.000000245 -0.000000667 0.000000131 6 7 -0.000000847 0.000000988 0.000000912 7 7 -0.000000022 -0.000000075 0.000000712 8 7 0.000000083 -0.000000249 -0.000000267 9 7 -0.000000316 -0.000000396 -0.000000076 10 6 -0.000000374 0.000000596 0.000001026 11 6 -0.000000976 0.000001206 0.000001529 12 6 -0.000000204 -0.000000069 0.000000001 13 6 0.000000016 -0.000000070 0.000000066 14 6 0.000000223 -0.000000078 -0.000000347 15 6 0.000000552 -0.000000007 -0.000000502 16 6 -0.000000058 -0.000000417 -0.000000439 17 6 -0.000000209 -0.000000851 -0.000000616 18 6 -0.000000133 -0.000000630 -0.000000452 19 6 -0.000000328 -0.000000438 -0.000000163 20 6 -0.000000159 -0.000000528 -0.000000401 21 6 -0.000000408 -0.000000835 -0.000000349 22 6 -0.000000511 -0.000000718 -0.000000318 23 6 -0.000000202 -0.000000482 -0.000000242 24 6 -0.000000007 -0.000000220 -0.000000165 25 6 0.000000009 -0.000000198 -0.000000241 26 6 0.000000161 0.000000397 0.000000109 27 6 0.000000453 0.000000708 0.000000273 28 6 0.000000667 0.000000904 0.000000309 29 6 0.000000565 0.000000840 0.000000305 30 6 0.000000361 0.000000539 0.000000166 31 6 0.000000188 0.000000230 0.000000129 32 1 -0.000000726 0.000000525 0.000001097 33 1 -0.000000445 0.000000442 0.000000698 34 1 0.000000106 0.000000166 0.000000027 35 1 0.000000159 -0.000000229 -0.000000366 36 1 -0.000000353 -0.000001064 -0.000000762 37 1 -0.000000536 -0.000001048 -0.000000492 38 1 -0.000000622 -0.000000968 -0.000000375 39 1 0.000000110 0.000000031 -0.000000083 40 1 0.000000196 -0.000000061 -0.000000178 41 1 0.000000477 0.000000760 0.000000304 42 1 0.000000685 0.000001026 0.000000361 43 1 0.000000338 0.000000451 0.000000122 44 1 -0.000000378 -0.000000109 0.000000170 45 1 -0.000000388 -0.000000250 0.000000077 46 1 0.000000678 0.000000135 -0.000000450 47 1 0.000000678 -0.000000181 -0.000000760 48 1 0.000000712 0.000000179 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001529 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000086 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 1.14D-11 DEPred=-2.41D-11 R=-4.72D-01 Trust test=-4.72D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.82370589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332933D-03 Quartic linear search produced a step of -0.64311. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 -0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 -0.00000 0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 -0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 -0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 -0.00000 0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 -0.00000 0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 -0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 -0.00000 0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 -0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 -0.00000 0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R28 2.06495 0.00000 -0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 -0.00000 0.00000 2.59233 R30 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 -0.00000 0.00000 2.77728 R32 2.70173 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 -0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 -0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 -0.00000 0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 -0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R42 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 -0.00000 0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 -0.00000 0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 -0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A67 2.14171 -0.00000 -0.00000 0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 -0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A74 2.13579 -0.00000 -0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 -0.00000 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0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 -0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 -0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 -0.00000 0.00000 0.00000 0.00355 D112 -3.13824 -0.00000 -0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 -0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.282722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017279 10.804804 2.789886 3 9 0 2.371012 9.380275 -0.060160 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114040 11.201011 5.099615 6 7 0 2.097943 10.929541 5.983447 7 7 0 2.721438 12.601894 4.591115 8 7 0 -0.484288 7.381159 6.490649 9 7 0 3.759695 4.203457 11.983764 10 6 0 3.035322 11.794267 5.636928 11 6 0 1.504557 12.195385 4.278947 12 6 0 -0.112847 10.439033 5.104447 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348774 8.336832 4.372332 15 6 0 -1.355689 7.109373 3.451677 16 6 0 -1.468508 7.891452 5.803968 17 6 0 -2.181131 7.280772 8.049667 18 6 0 -0.860607 7.035205 7.770817 19 6 0 2.978835 4.687717 11.271180 20 6 0 0.126611 6.441840 8.683643 21 6 0 -0.106630 6.377041 10.065283 22 6 0 0.822418 5.801241 10.916235 23 6 0 2.016674 5.281577 10.396190 24 6 0 2.265169 5.349599 9.018678 25 6 0 1.326806 5.924769 8.175836 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176785 9.302220 1.959862 28 6 0 1.284510 9.731900 0.645652 29 6 0 0.311470 10.509839 0.036797 30 6 0 -0.808050 10.865457 0.782487 31 6 0 -0.913196 10.435051 2.095240 32 1 0 3.978296 11.847459 6.164149 33 1 0 0.877835 12.587122 3.489887 34 1 0 0.930479 8.013151 5.323459 35 1 0 -2.212018 8.965308 4.135450 36 1 0 -2.731222 7.072865 8.956078 37 1 0 -1.014798 6.796878 10.485659 38 1 0 0.635282 5.758261 11.983826 39 1 0 3.189848 4.949272 8.616829 40 1 0 1.514941 5.971727 7.109117 41 1 0 1.957080 8.698092 2.405425 42 1 0 0.430827 10.827306 -0.992945 43 1 0 -1.601444 11.471649 0.359179 44 1 0 -0.937900 11.093219 4.816795 45 1 0 -0.267789 10.114801 6.135100 46 1 0 -0.468139 6.498720 3.631728 47 1 0 -2.243983 6.499168 3.635058 48 1 0 -1.360442 7.415298 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646209 4.245678 4.790711 0.000000 5 N 5.435520 3.911136 5.614120 2.839496 0.000000 6 N 5.901489 5.210513 6.244997 3.094268 1.350156 7 N 7.622767 5.378605 5.668861 4.478053 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368168 9 N 9.351332 12.707423 13.182716 9.039075 10.166453 10 C 7.187347 5.883320 6.222980 4.058810 2.081342 11 C 6.600506 4.068703 5.244373 3.787524 1.347137 12 C 4.086387 3.019576 5.827838 2.423105 1.444258 13 C 4.035701 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438353 3.846805 15 C 3.717673 3.812071 5.601634 2.954920 5.055369 16 C 1.739097 4.227701 7.165648 2.938621 4.256624 17 C 1.715562 6.333320 9.534108 4.991319 5.910096 18 C 2.544038 6.352750 8.790160 4.090193 5.328085 19 C 8.191613 11.589316 12.279610 8.003520 9.164533 20 C 3.984007 7.639901 9.493463 4.770418 6.039038 21 C 4.701755 8.728519 10.848166 6.091722 7.029834 22 C 6.076025 9.956760 11.648557 6.980419 7.942016 23 C 6.766863 10.229109 11.236553 6.788435 7.994257 24 C 6.296974 9.321828 9.933925 5.631897 7.136048 25 C 4.981517 8.000381 8.992359 4.493162 6.111230 26 C 5.262796 2.376571 3.625742 2.356062 3.029710 27 C 6.423863 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693094 29 C 7.835977 3.617952 2.350964 4.944110 5.172423 30 C 6.920045 2.344263 3.608636 4.795567 4.737575 31 C 5.599676 1.355821 4.067471 3.684480 3.704409 32 H 7.964621 6.958426 6.885665 4.787619 3.123314 33 H 6.800495 3.471073 5.011615 4.268140 2.137364 34 H 4.126052 4.785561 5.738251 0.976084 3.200976 35 H 2.840241 2.287403 6.227320 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833735 37 H 4.426247 8.734607 11.373300 6.590901 7.275837 38 H 6.774121 10.818143 12.696037 8.001195 8.788919 39 H 7.122380 9.764973 9.777240 5.820660 7.467531 40 H 4.923665 7.381800 7.984334 3.644914 5.616425 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142127 43 H 7.358560 2.554592 4.508891 5.765124 5.469811 44 H 4.161944 2.314433 6.137408 3.360147 2.074141 45 H 3.484476 3.837613 6.773777 2.732961 2.039984 46 H 4.214186 4.653052 5.476693 2.616752 5.173926 47 H 3.468730 4.393656 6.576747 3.938782 5.960584 48 H 4.611243 3.474210 4.883684 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414123 0.000000 9 N 9.165448 11.236681 7.634363 0.000000 10 C 1.321554 1.358127 5.708942 9.921061 0.000000 11 C 2.204493 1.320416 5.658966 11.327876 2.085245 12 C 2.429163 3.602034 3.377887 10.060020 3.468596 13 C 3.304730 4.413362 2.976944 10.026385 4.294694 14 C 4.604096 5.899597 2.479499 10.055603 5.724802 15 C 5.738565 6.934629 3.173099 10.363784 6.782665 16 C 4.688473 6.419885 1.304078 8.895240 5.961909 17 C 5.991099 8.019421 2.306489 7.761469 7.307827 18 C 5.207069 7.343676 1.378452 6.864030 6.510025 19 C 8.227785 10.359716 6.488553 1.162767 9.069236 20 C 5.596130 7.837613 2.462670 5.394484 6.811135 21 C 6.499752 8.758611 3.732142 4.832547 7.669976 22 C 7.229026 9.479573 4.877441 3.510004 8.287605 23 C 7.167873 9.369238 5.090806 2.592462 8.130397 24 C 6.354239 8.509247 4.251786 3.512689 7.318683 25 C 5.518058 7.705791 2.870712 4.835513 6.619373 26 C 4.054988 4.392938 4.434674 11.366152 4.686274 27 C 4.436884 4.494140 5.194003 11.538953 4.815109 28 C 5.530648 5.086089 6.543593 12.854688 5.677282 29 C 6.223366 5.561156 7.216237 13.942408 6.358505 30 C 5.958095 5.475231 6.695392 13.809966 6.260974 31 C 4.942634 4.912755 5.369342 12.587755 5.475565 32 H 2.100226 2.150186 6.322111 9.609707 1.081661 33 H 3.233278 2.147509 6.161332 12.277497 3.145338 34 H 3.209967 4.980002 1.939926 8.177891 4.338832 35 H 5.084198 6.145842 3.322881 10.951375 6.147522 36 H 6.857939 8.908118 3.349940 7.715723 8.158519 37 H 6.858424 9.077627 4.072214 5.636127 8.055282 38 H 8.055189 10.287835 5.836286 3.489896 9.081668 39 H 6.624996 8.659585 4.892238 3.495314 7.467105 40 H 5.117318 7.194101 2.523077 5.650477 6.195231 41 H 4.219177 4.538849 4.937980 10.732929 4.603425 42 H 7.173547 6.291088 8.289605 14.944957 7.188437 43 H 6.753647 6.154189 7.454869 14.720714 7.032660 44 H 3.256411 3.964567 4.097187 10.995530 4.117108 45 H 2.506689 4.183898 2.765155 9.239669 3.738894 46 H 5.634495 6.952881 2.992055 9.638430 6.658670 47 H 6.632908 7.925447 3.468261 10.536382 7.740583 48 H 6.093634 6.953550 4.180966 11.328253 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969397 2.523560 1.504088 2.481461 17 C 7.208055 4.788188 4.820245 3.915466 4.674638 18 C 6.664429 4.388020 4.275554 3.671817 4.348054 19 C 10.364839 8.981354 8.941569 8.924031 9.262674 20 C 7.375864 5.370805 5.290337 4.935095 5.478711 21 C 8.362459 6.411685 6.534260 6.147632 6.770246 22 C 9.241427 7.494045 7.602557 7.346153 7.885111 23 C 9.245737 7.690043 7.640430 7.546369 7.933469 24 C 8.361122 6.846788 6.609625 6.600960 6.870147 25 C 7.384982 5.646646 5.353184 5.238646 5.560282 26 C 3.315801 2.517401 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623594 3.667086 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718089 5.085876 4.353233 5.125937 5.099412 30 C 4.397965 4.398237 3.851348 4.424174 4.640329 31 C 3.703091 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626672 7.632716 33 H 1.081136 2.864008 3.581319 4.878675 5.915728 34 H 4.348753 2.649792 1.923948 2.490864 3.089814 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127582 5.746481 5.879530 4.951717 5.673786 37 H 8.603156 6.560202 6.823119 6.313142 7.049167 38 H 10.077568 8.354351 8.563924 8.277702 8.864933 39 H 8.611828 7.306306 6.952699 7.077458 7.211570 40 H 6.836950 5.159964 4.636932 4.613521 4.786608 41 H 3.993235 3.821020 2.723372 3.863664 3.820093 42 H 5.551341 6.133884 5.437069 6.177025 6.063773 43 H 5.053278 5.079349 4.700523 5.098659 5.352887 44 H 2.733065 1.091520 2.188689 2.822063 4.231918 45 H 3.303838 1.091503 2.178040 2.727096 4.173354 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943480 3.764160 2.453807 2.424596 25 C 4.160214 3.763015 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741468 7.896097 7.011002 8.851135 7.099580 33 H 5.736691 7.635852 7.223042 11.285536 8.081085 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261421 4.332147 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829304 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882600 4.633901 2.675541 3.408173 40 H 3.780176 4.032268 2.685528 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640838 9.878353 44 H 3.392251 5.150907 5.019930 9.901028 6.141745 45 H 2.548461 3.918950 3.537077 8.146970 4.487902 46 H 2.767502 4.802514 4.192124 8.574531 5.087122 47 H 2.691465 4.483707 4.393810 9.427064 5.577743 48 H 3.436175 5.707918 5.404759 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043736 9.087567 9.047080 7.939986 6.727495 27 C 8.712156 9.622839 9.383102 8.163007 7.075875 28 C 10.095533 11.006746 10.743110 9.501253 8.437991 29 C 10.854738 11.865670 11.728574 10.541309 9.396687 30 C 10.334803 11.445416 11.470923 10.378064 9.144923 31 C 8.979954 10.114074 10.200402 9.159575 7.895182 32 H 7.863264 8.312558 8.054125 7.301049 6.793786 33 H 9.097808 10.059916 10.117557 9.212707 8.157613 34 H 5.122240 6.015261 5.862927 4.746636 3.557312 35 H 6.804020 8.074538 8.405270 7.547481 6.171942 36 H 2.933085 4.252952 5.274955 5.285592 4.288880 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265567 9.061627 8.690711 7.419060 6.433211 42 H 11.932230 12.932256 12.766457 11.558663 10.435717 43 H 11.063361 12.226204 12.334884 11.287919 10.022108 44 H 7.104925 8.264800 8.581045 7.804143 6.566957 45 H 5.426154 6.531049 6.836352 6.118664 4.925820 46 H 6.444852 7.430751 7.308466 6.149039 4.919366 47 H 6.777240 7.931296 8.083850 7.115991 5.805095 48 H 7.833634 8.935940 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657096 6.495066 7.264935 7.268819 33 H 3.143996 3.636060 4.050599 4.069362 3.624411 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302307 8.318027 9.605194 10.031168 9.213574 37 H 8.343103 9.152540 10.522685 11.167980 10.523670 38 H 10.065120 10.645784 12.031853 12.861332 12.395026 39 H 8.165860 8.204620 9.489125 10.621766 10.600064 40 H 5.909450 6.141771 7.481201 8.488846 8.328933 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980156 4.918407 4.974901 4.042819 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323528 3.655204 4.737285 5.442462 5.225141 47 H 4.009435 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192814 3.930584 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517485 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436906 4.969694 4.928080 0.000000 35 H 2.830113 7.123370 4.804319 3.491884 0.000000 36 H 7.853701 8.695357 8.562218 5.242911 5.204745 37 H 9.145805 8.313531 9.276304 5.649047 6.816200 38 H 11.047818 9.062158 10.901339 7.037909 8.943672 39 H 9.458322 7.363577 9.485131 5.033725 8.086499 40 H 7.138352 6.440909 7.567575 2.774452 5.629782 41 H 3.369232 5.303945 4.179161 3.168277 4.521700 42 H 3.390745 8.052903 4.836585 6.932971 6.062351 43 H 2.135914 8.060546 4.146376 6.558652 4.573267 44 H 2.800118 5.152982 2.699876 3.637907 2.572084 45 H 4.103606 4.586086 3.797629 2.551772 3.016614 46 H 4.248949 7.402225 6.237019 2.666756 3.062500 47 H 4.430938 8.585876 6.843246 3.901289 2.516597 48 H 3.068133 7.892717 5.739313 3.759896 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315577 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299509 4.958348 4.303132 0.000000 40 H 4.759587 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816851 10.106213 7.359002 5.454656 42 H 11.094028 12.251226 13.933184 11.597898 9.507648 43 H 9.722776 11.168851 13.144511 11.562295 9.247846 44 H 6.042592 7.113401 9.072101 8.320255 6.123794 45 H 4.824914 5.522137 7.348644 6.693050 4.614314 46 H 5.813768 6.882158 8.457149 6.374393 4.037643 47 H 5.373992 6.966366 8.862338 7.533043 5.145560 48 H 6.703999 8.113988 9.926099 8.087171 5.701094 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464555 5.974714 4.522593 0.000000 45 H 4.568105 7.197553 6.081196 1.773212 0.000000 46 H 3.496104 6.397843 6.060031 4.768069 4.402619 47 H 4.898591 6.877921 5.989141 4.920128 4.819580 48 H 3.556898 5.136202 4.548393 4.419695 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718429307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000005 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2950 2775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2067 696. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 2 cycles NFock= 2 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 -0.000000085 -0.000000758 -0.000000640 2 9 0.000000099 -0.000000028 -0.000000082 3 9 0.000000820 0.000001211 0.000000451 4 8 0.000000182 0.000000266 0.000000126 5 7 -0.000000431 0.000000063 0.000000599 6 7 -0.000000659 0.000000307 0.000000542 7 7 -0.000000305 0.000000577 0.000001133 8 7 0.000000037 -0.000000310 -0.000000321 9 7 -0.000000265 -0.000000440 -0.000000030 10 6 -0.000000560 0.000000543 0.000000882 11 6 -0.000000640 0.000000301 0.000000915 12 6 -0.000000233 0.000000022 0.000000200 13 6 0.000000067 0.000000202 0.000000028 14 6 0.000000181 -0.000000139 -0.000000321 15 6 0.000000598 0.000000008 -0.000000506 16 6 0.000000024 -0.000000328 -0.000000470 17 6 -0.000000203 -0.000000869 -0.000000667 18 6 -0.000000140 -0.000000604 -0.000000293 19 6 -0.000000460 -0.000000340 -0.000000287 20 6 -0.000000152 -0.000000552 -0.000000372 21 6 -0.000000401 -0.000000745 -0.000000471 22 6 -0.000000405 -0.000000785 -0.000000325 23 6 -0.000000184 -0.000000505 -0.000000180 24 6 -0.000000052 -0.000000197 -0.000000167 25 6 -0.000000018 -0.000000284 -0.000000191 26 6 0.000000324 0.000000366 0.000000100 27 6 0.000000413 0.000000707 0.000000303 28 6 0.000000593 0.000000901 0.000000410 29 6 0.000000585 0.000000841 0.000000260 30 6 0.000000342 0.000000535 0.000000188 31 6 0.000000186 0.000000288 0.000000185 32 1 -0.000000734 0.000000537 0.000001114 33 1 -0.000000423 0.000000441 0.000000679 34 1 0.000000116 0.000000118 0.000000003 35 1 0.000000140 -0.000000276 -0.000000376 36 1 -0.000000318 -0.000001098 -0.000000760 37 1 -0.000000529 -0.000001020 -0.000000490 38 1 -0.000000616 -0.000000954 -0.000000379 39 1 0.000000086 0.000000024 -0.000000063 40 1 0.000000175 -0.000000042 -0.000000186 41 1 0.000000482 0.000000770 0.000000288 42 1 0.000000684 0.000001025 0.000000355 43 1 0.000000328 0.000000455 0.000000124 44 1 -0.000000349 -0.000000178 0.000000213 45 1 -0.000000374 -0.000000181 0.000000134 46 1 0.000000675 0.000000133 -0.000000446 47 1 0.000000675 -0.000000175 -0.000000758 48 1 0.000000721 0.000000167 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000031 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= -6.37D-11 DEPred=-2.28D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.09141894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 -0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 -0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 -0.00000 2.09718 A59 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A60 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.10861 0.00000 0.00000 -0.00000 -0.00000 2.10861 A64 2.08165 -0.00000 0.00000 -0.00000 -0.00000 2.08165 A65 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.08561 0.00000 0.00000 0.00000 0.00000 2.08561 A71 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A72 2.07136 0.00000 0.00000 -0.00000 -0.00000 2.07136 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13579 -0.00000 0.00000 0.00000 0.00000 2.13579 A75 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11015 0.00000 0.00000 0.00000 0.00000 -3.11015 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.577636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017277 10.804801 2.789888 3 9 0 2.371018 9.380281 -0.060157 4 8 0 1.086115 8.435271 4.457242 5 7 0 1.114035 11.201017 5.099611 6 7 0 2.097950 10.929548 5.983430 7 7 0 2.721417 12.601917 4.591105 8 7 0 -0.484287 7.381154 6.490649 9 7 0 3.759685 4.203441 11.983766 10 6 0 3.035318 11.794284 5.636907 11 6 0 1.504535 12.195402 4.278948 12 6 0 -0.112846 10.439030 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348770 8.336827 4.372331 15 6 0 -1.355679 7.109367 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181129 7.280779 8.049669 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978827 4.687704 11.271181 20 6 0 0.126610 6.441836 8.683644 21 6 0 -0.106623 6.377057 10.065286 22 6 0 0.822423 5.801253 10.916238 23 6 0 2.016669 5.281567 10.396191 24 6 0 2.265155 5.349570 9.018677 25 6 0 1.326794 5.924744 8.175834 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176789 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645655 29 6 0 0.311473 10.509842 0.036800 30 6 0 -0.808047 10.865457 0.782489 31 6 0 -0.913193 10.435050 2.095242 32 1 0 3.978298 11.847477 6.164119 33 1 0 0.877801 12.587142 3.489898 34 1 0 0.930483 8.013148 5.323458 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731219 7.072876 8.956081 37 1 0 -1.014781 6.796911 10.485663 38 1 0 0.635293 5.758288 11.983831 39 1 0 3.189826 4.949226 8.616826 40 1 0 1.514923 5.971688 7.109113 41 1 0 1.957085 8.698096 2.405427 42 1 0 0.430830 10.827310 -0.992942 43 1 0 -1.601442 11.471649 0.359182 44 1 0 -0.937906 11.093211 4.816805 45 1 0 -0.267780 10.114795 6.135104 46 1 0 -0.468128 6.498716 3.631733 47 1 0 -2.243973 6.499161 3.635056 48 1 0 -1.360428 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911128 5.614116 2.839501 0.000000 6 N 5.901493 5.210506 6.244977 3.094265 1.350156 7 N 7.622760 5.378590 5.668859 4.478065 2.191980 8 N 2.556528 5.269445 7.420400 2.777061 4.368177 9 N 9.351332 12.707424 13.182722 9.039078 10.166470 10 C 7.187348 5.883308 6.222961 4.058814 2.081342 11 C 6.600494 4.068689 5.244381 3.787538 1.347137 12 C 4.086377 3.019577 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812075 5.601634 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991319 5.910094 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589317 12.279615 8.003523 9.164549 20 C 3.984007 7.639900 9.493465 4.770420 6.039047 21 C 4.701755 8.728512 10.848163 6.091718 7.029830 22 C 6.076025 9.956754 11.648555 6.980417 7.942017 23 C 6.766863 10.229109 11.236558 6.788438 7.994272 24 C 6.296974 9.321834 9.933935 5.631907 7.136076 25 C 4.981516 8.000387 8.992369 4.493173 6.111258 26 C 5.262793 2.376571 3.625742 2.356061 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030981 4.693089 29 C 7.835974 3.617952 2.350964 4.944109 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704401 32 H 7.964626 6.958414 6.885638 4.787620 3.123314 33 H 6.800476 3.471056 5.011641 4.268158 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227317 3.355911 4.121971 36 H 2.450495 7.242853 10.613647 6.055387 6.833731 37 H 4.426248 8.734594 11.373291 6.590891 7.275820 38 H 6.774121 10.818134 12.696032 8.001189 8.788912 39 H 7.122379 9.764983 9.777256 5.820675 7.467570 40 H 4.923663 7.381811 7.984350 3.644934 5.616466 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869623 4.505946 2.593898 5.987967 6.142120 43 H 7.358554 2.554592 4.508891 5.765123 5.469802 44 H 4.161923 2.314436 6.137415 3.360147 2.074141 45 H 3.484471 3.837619 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616750 5.173928 47 H 3.468740 4.393658 6.576746 3.938781 5.960585 48 H 4.611249 3.474216 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165473 11.236718 7.634363 0.000000 10 C 1.321554 1.358126 5.708959 9.921099 0.000000 11 C 2.204492 1.320416 5.658976 11.327901 2.085245 12 C 2.429163 3.602034 3.377887 10.060022 3.468596 13 C 3.304726 4.413365 2.976945 10.026387 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173095 10.363777 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991108 8.019422 2.306489 7.761468 7.307836 18 C 5.207083 7.343687 1.378452 6.864030 6.510041 19 C 8.227810 10.359751 6.488553 1.162767 9.069273 20 C 5.596149 7.837633 2.462670 5.394483 6.811159 21 C 6.499758 8.758615 3.732140 4.832547 7.669985 22 C 7.229036 9.479584 4.877440 3.510004 8.287620 23 C 7.167897 9.369269 5.090806 2.592462 8.130431 24 C 6.354276 8.509295 4.251787 3.512689 7.318733 25 C 5.518095 7.705835 2.870714 4.835513 6.619419 26 C 4.054977 4.392933 4.434675 11.366155 4.686263 27 C 4.436869 4.494139 5.194004 11.538956 4.815095 28 C 5.530630 5.086083 6.543595 12.854692 5.677264 29 C 6.223348 5.561142 7.216238 13.942412 6.358484 30 C 5.958080 5.475214 6.695392 13.809969 6.260955 31 C 4.942623 4.912742 5.369343 12.587757 5.475550 32 H 2.100226 2.150186 6.322130 9.609754 1.081661 33 H 3.233277 2.147509 6.161339 12.277519 3.145338 34 H 3.209973 4.980019 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857948 8.908117 3.349940 7.715722 8.158527 37 H 6.858417 9.077614 4.072211 5.636127 8.055276 38 H 8.055191 10.287836 5.836284 3.489896 9.081674 39 H 6.625044 8.659648 4.892240 3.495314 7.467168 40 H 5.117368 7.194160 2.523080 5.650477 6.195290 41 H 4.219162 4.538856 4.937982 10.732934 4.603415 42 H 7.173529 6.291073 8.289606 14.944961 7.188415 43 H 6.753633 6.154169 7.454869 14.720716 7.032640 44 H 3.256413 3.964565 4.097181 10.995527 4.117109 45 H 2.506692 4.183898 2.765155 9.239666 3.738896 46 H 5.634492 6.952888 2.992049 9.638420 6.658671 47 H 6.632909 7.925449 3.468258 10.536374 7.740584 48 H 6.093628 6.953549 4.180962 11.328245 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893466 3.919560 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208049 4.788179 4.820243 3.915466 4.674641 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364863 8.981356 8.941571 8.924031 9.262668 20 C 7.375875 5.370803 5.290337 4.935094 5.478708 21 C 8.362455 6.411673 6.534254 6.147630 6.770245 22 C 9.241430 7.494036 7.602553 7.346151 7.885109 23 C 9.245758 7.690044 7.640432 7.546368 7.933463 24 C 8.361159 6.846799 6.609633 6.600961 6.870138 25 C 7.385016 5.646658 5.353193 5.238647 5.560274 26 C 3.315802 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395230 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085877 4.353233 5.125937 5.099414 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626674 7.632714 33 H 1.081136 2.864008 3.581327 4.878675 5.915734 34 H 4.348768 2.649793 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127574 5.746471 5.879527 4.951717 5.673790 37 H 8.603136 6.560180 6.823108 6.313138 7.049169 38 H 10.077561 8.354337 8.563917 8.277699 8.864932 39 H 8.611878 7.306325 6.952711 7.077459 7.211559 40 H 6.836999 5.159986 4.636949 4.613523 4.786596 41 H 3.993248 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133885 5.437069 6.177025 6.063775 43 H 5.053265 5.079350 4.700523 5.098658 5.352891 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173011 1.093181 48 H 5.880300 4.242539 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943479 3.764159 2.453807 2.424596 25 C 4.160215 3.763014 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761994 10.309396 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914649 11.883453 8.762109 29 C 6.579097 8.991439 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748243 9.103310 31 C 4.531326 6.856551 6.616182 11.505549 7.773930 32 H 6.741478 7.896111 7.011023 8.851180 7.099610 33 H 5.736688 7.635840 7.223042 11.285556 8.081092 34 H 2.449662 4.201275 3.186524 7.115455 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829302 2.743822 2.729641 4.584179 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032265 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635941 13.949759 10.628323 43 H 6.517759 8.777416 8.669673 13.640840 9.878353 44 H 3.392241 5.150888 5.019918 9.901024 6.141736 45 H 2.548462 3.918943 3.537072 8.146966 4.487898 46 H 2.767501 4.802515 4.192121 8.574522 5.087116 47 H 2.691466 4.483713 4.393810 9.427058 5.577740 48 H 3.436175 5.707921 5.404758 10.243024 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043731 9.087564 9.047082 7.939994 6.727504 27 C 8.712152 9.622837 9.383105 8.163016 7.075885 28 C 10.095528 11.006744 10.743114 9.501263 8.438000 29 C 10.854733 11.865667 11.728577 10.541318 9.396695 30 C 10.334797 11.445412 11.470924 10.378071 9.144930 31 C 8.979947 10.114070 10.200403 9.159582 7.895189 32 H 7.863280 8.312581 8.054167 7.301106 6.793838 33 H 9.097799 10.059914 10.117574 9.212740 8.157642 34 H 5.122236 6.015259 5.862930 4.746645 3.557322 35 H 6.804019 8.074537 8.405271 7.547483 6.171944 36 H 2.933087 4.252953 5.274954 5.285589 4.288877 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265564 9.061626 8.690715 7.419070 6.433222 42 H 11.932226 12.932253 12.766460 11.558672 10.435725 43 H 11.063354 12.226199 12.334885 11.287926 10.022115 44 H 7.104906 8.264784 8.581041 7.804148 6.566962 45 H 5.426139 6.531036 6.836348 6.118670 4.925828 46 H 6.444849 7.430746 7.308458 6.149027 4.919354 47 H 6.777243 7.931297 8.083844 7.115979 5.805084 48 H 7.833632 8.935937 8.936112 7.822004 6.540064 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144006 3.636081 4.050619 4.069372 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041121 4.999203 5.054948 4.101711 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343092 9.152530 10.522675 11.167969 10.523658 38 H 10.065113 10.645778 12.031847 12.861325 12.395018 39 H 8.165874 8.204635 9.489140 10.621780 10.600076 40 H 5.909465 6.141788 7.481217 8.488861 8.328946 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667163 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969705 4.928096 0.000000 35 H 2.830112 7.123371 4.804313 3.491885 0.000000 36 H 7.853696 8.695372 8.562202 5.242911 5.204745 37 H 9.145793 8.313531 9.276279 5.649039 6.816197 38 H 11.047810 9.062172 10.901328 7.037904 8.943671 39 H 9.458334 7.363649 9.485178 5.033738 8.086502 40 H 7.138365 6.440973 7.567620 2.774472 5.629785 41 H 3.369232 5.303930 4.179188 3.168276 4.521698 42 H 3.390745 8.052874 4.836595 6.932970 6.062349 43 H 2.135914 8.060523 4.146367 6.558652 4.573265 44 H 2.800123 5.152983 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016624 46 H 4.248954 7.402224 6.237032 2.666749 3.062500 47 H 4.430939 8.585877 6.843248 3.901285 2.516596 48 H 3.068138 7.892708 5.739320 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315585 0.000000 38 H 4.714744 2.458860 0.000000 39 H 6.299504 4.958348 4.303132 0.000000 40 H 4.759582 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816842 10.106208 7.359019 5.454675 42 H 11.094025 12.251216 13.933178 11.597912 9.507662 43 H 9.722771 11.168839 13.144503 11.562307 9.247858 44 H 6.042572 7.113371 9.072079 8.320269 6.123810 45 H 4.824906 5.522113 7.348626 6.693063 4.614333 46 H 5.813770 6.882159 8.457146 6.374379 4.037626 47 H 5.373999 6.966375 8.862342 7.533027 5.145542 48 H 6.704003 8.113988 9.926098 8.087160 5.701083 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974722 4.522599 0.000000 45 H 4.568102 7.197554 6.081199 1.773211 0.000000 46 H 3.496106 6.397849 6.060037 4.768067 4.402616 47 H 4.898590 6.877922 5.989143 4.920125 4.819583 48 H 3.556893 5.136204 4.548399 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716842425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000004 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2424 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000123 -0.000000783 -0.000000672 2 9 0.000000005 0.000000019 -0.000000005 3 9 0.000000730 0.000001236 0.000000517 4 8 0.000000150 0.000000304 0.000000130 5 7 -0.000000365 0.000000298 0.000000489 6 7 -0.000000384 0.000000188 0.000000790 7 7 -0.000000820 0.000000455 0.000000968 8 7 0.000000046 -0.000000305 -0.000000266 9 7 -0.000000403 -0.000000363 -0.000000151 10 6 -0.000000646 0.000000407 0.000001065 11 6 -0.000000351 0.000000568 0.000000600 12 6 -0.000000330 -0.000000061 0.000000276 13 6 0.000000142 0.000000025 0.000000054 14 6 0.000000243 -0.000000087 -0.000000315 15 6 0.000000614 0.000000007 -0.000000514 16 6 0.000000053 -0.000000413 -0.000000316 17 6 -0.000000216 -0.000000874 -0.000000558 18 6 -0.000000100 -0.000000521 -0.000000619 19 6 -0.000000126 -0.000000529 0.000000013 20 6 -0.000000199 -0.000000528 -0.000000388 21 6 -0.000000380 -0.000000829 -0.000000323 22 6 -0.000000514 -0.000000728 -0.000000345 23 6 -0.000000309 -0.000000433 -0.000000281 24 6 -0.000000013 -0.000000211 -0.000000172 25 6 0.000000003 -0.000000222 -0.000000276 26 6 0.000000219 0.000000388 0.000000169 27 6 0.000000512 0.000000680 0.000000206 28 6 0.000000622 0.000000925 0.000000282 29 6 0.000000536 0.000000844 0.000000352 30 6 0.000000422 0.000000509 0.000000121 31 6 0.000000233 0.000000315 0.000000011 32 1 -0.000000701 0.000000543 0.000001159 33 1 -0.000000363 0.000000363 0.000000752 34 1 0.000000111 0.000000146 0.000000031 35 1 0.000000137 -0.000000245 -0.000000363 36 1 -0.000000369 -0.000001090 -0.000000730 37 1 -0.000000566 -0.000001032 -0.000000499 38 1 -0.000000613 -0.000000977 -0.000000379 39 1 0.000000125 0.000000028 -0.000000078 40 1 0.000000186 -0.000000038 -0.000000203 41 1 0.000000497 0.000000759 0.000000317 42 1 0.000000675 0.000001015 0.000000400 43 1 0.000000352 0.000000439 0.000000134 44 1 -0.000000369 -0.000000089 0.000000143 45 1 -0.000000395 -0.000000245 0.000000148 46 1 0.000000664 0.000000145 -0.000000449 47 1 0.000000658 -0.000000181 -0.000000747 48 1 0.000000716 0.000000179 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000039 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= 7.28D-11 DEPred=-4.58D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.15347394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.245211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976556 6.690076 2 9 0 -2.017277 10.804808 2.789888 3 9 0 2.371009 9.380269 -0.060162 4 8 0 1.086110 8.435271 4.457242 5 7 0 1.114043 11.201012 5.099612 6 7 0 2.097948 10.929544 5.983444 7 7 0 2.721441 12.601893 4.591106 8 7 0 -0.484288 7.381163 6.490652 9 7 0 3.759695 4.203458 11.983765 10 6 0 3.035326 11.794270 5.636921 11 6 0 1.504559 12.195384 4.278941 12 6 0 -0.112844 10.439035 5.104448 13 6 0 -0.055272 9.197292 4.171209 14 6 0 -1.348775 8.336834 4.372334 15 6 0 -1.355692 7.109375 3.451680 16 6 0 -1.468509 7.891455 5.803970 17 6 0 -2.181134 7.280767 8.049667 18 6 0 -0.860608 7.035204 7.770818 19 6 0 2.978835 4.687718 11.271181 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106637 6.377028 10.065282 22 6 0 0.822412 5.801228 10.916234 23 6 0 2.016674 5.281577 10.396190 24 6 0 2.265174 5.349612 9.018681 25 6 0 1.326811 5.924781 8.175838 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302217 1.959862 28 6 0 1.284508 9.731896 0.645652 29 6 0 0.311469 10.509837 0.036797 30 6 0 -0.808049 10.865457 0.782487 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978300 11.847462 6.164141 33 1 0 0.877837 12.587120 3.489880 34 1 0 0.930478 8.013151 5.323460 35 1 0 -2.212018 8.965312 4.135453 36 1 0 -2.731226 7.072858 8.956077 37 1 0 -1.014810 6.796853 10.485658 38 1 0 0.635270 5.758237 11.983824 39 1 0 3.189859 4.949295 8.616832 40 1 0 1.514951 5.971748 7.109121 41 1 0 1.957078 8.698088 2.405424 42 1 0 0.430825 10.827303 -0.992946 43 1 0 -1.601443 11.471651 0.359180 44 1 0 -0.937898 11.093220 4.816798 45 1 0 -0.267783 10.114802 6.135101 46 1 0 -0.468143 6.498721 3.631730 47 1 0 -2.243987 6.499172 3.635061 48 1 0 -1.360445 7.415300 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435527 3.911133 5.614119 2.839497 0.000000 6 N 5.901498 5.210511 6.244996 3.094270 1.350156 7 N 7.622774 5.378601 5.668858 4.478054 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368169 9 N 9.351333 12.707423 13.182716 9.039074 10.166455 10 C 7.187356 5.883317 6.222979 4.058812 2.081342 11 C 6.600513 4.068699 5.244370 3.787525 1.347138 12 C 4.086392 3.019576 5.827838 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333323 9.534108 4.991320 5.910104 18 C 2.544038 6.352752 8.790160 4.090194 5.328090 19 C 8.191613 11.589316 12.279609 8.003520 9.164536 20 C 3.984008 7.639902 9.493462 4.770418 6.039043 21 C 4.701755 8.728524 10.848170 6.091726 7.029848 22 C 6.076025 9.956763 11.648560 6.980423 7.942028 23 C 6.766864 10.229109 11.236553 6.788435 7.994260 24 C 6.296975 9.321824 9.933920 5.631892 7.136042 25 C 4.981518 8.000377 8.992354 4.493157 6.111223 26 C 5.262797 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645132 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835978 3.617952 2.350964 4.944110 5.172421 30 C 6.920046 2.344263 3.608636 4.795567 4.737573 31 C 5.599677 1.355821 4.067471 3.684480 3.704407 32 H 7.964630 6.958423 6.885664 4.787621 3.123314 33 H 6.800499 3.471067 5.011612 4.268139 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200978 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613646 6.055389 6.833745 37 H 4.426247 8.734615 11.373307 6.590909 7.275859 38 H 6.774121 10.818148 12.696042 8.001201 8.788936 39 H 7.122381 9.764966 9.777232 5.820651 7.467517 40 H 4.923665 7.381793 7.984325 3.644902 5.616409 41 H 6.563624 4.514596 2.591490 2.244463 3.772795 42 H 8.869627 4.505945 2.593898 5.987968 6.142125 43 H 7.358561 2.554592 4.508891 5.765124 5.469808 44 H 4.161948 2.314434 6.137410 3.360147 2.074142 45 H 3.484485 3.837615 6.773776 2.732959 2.039983 46 H 4.214182 4.653052 5.476693 2.616753 5.173927 47 H 3.468725 4.393656 6.576745 3.938782 5.960585 48 H 4.611240 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414125 0.000000 9 N 9.165452 11.236686 7.634363 0.000000 10 C 1.321554 1.358127 5.708945 9.921067 0.000000 11 C 2.204493 1.320416 5.658967 11.327879 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468596 13 C 3.304731 4.413362 2.976943 10.026384 4.294695 14 C 4.604097 5.899597 2.479499 10.055603 5.724804 15 C 5.738567 6.934628 3.173100 10.363784 6.782666 16 C 4.688477 6.419887 1.304078 8.895241 5.961912 17 C 5.991109 8.019430 2.306489 7.761470 7.307838 18 C 5.207076 7.343682 1.378451 6.864030 6.510033 19 C 8.227790 10.359721 6.488553 1.162767 9.069243 20 C 5.596138 7.837620 2.462669 5.394484 6.811143 21 C 6.499770 8.758629 3.732143 4.832547 7.669995 22 C 7.229042 9.479589 4.877442 3.510004 8.287623 23 C 7.167878 9.369244 5.090806 2.592462 8.130404 24 C 6.354233 8.509241 4.251785 3.512689 7.318678 25 C 5.518052 7.705785 2.870711 4.835513 6.619367 26 C 4.054988 4.392935 4.434673 11.366152 4.686273 27 C 4.436885 4.494137 5.194003 11.538952 4.815108 28 C 5.530648 5.086085 6.543593 12.854688 5.677280 29 C 6.223364 5.561150 7.216236 13.942407 6.358502 30 C 5.958093 5.475225 6.695391 13.809965 6.260970 31 C 4.942633 4.912751 5.369342 12.587755 5.475562 32 H 2.100226 2.150186 6.322115 9.609715 1.081661 33 H 3.233278 2.147509 6.161331 12.277499 3.145338 34 H 3.209971 4.980004 1.939925 8.177891 4.338836 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857951 8.908130 3.349940 7.715725 8.158532 37 H 6.858449 9.077654 4.072216 5.636127 8.055310 38 H 8.055210 10.287858 5.836287 3.489896 9.081693 39 H 6.624982 8.659570 4.892237 3.495315 7.467090 40 H 5.117302 7.194083 2.523075 5.650477 6.195213 41 H 4.219178 4.538849 4.937980 10.732928 4.603426 42 H 7.173546 6.291083 8.289605 14.944956 7.188434 43 H 6.753644 6.154183 7.454869 14.720714 7.032656 44 H 3.256411 3.964567 4.097184 10.995528 4.117108 45 H 2.506688 4.183898 2.765154 9.239667 3.738893 46 H 5.634498 6.952881 2.992055 9.638430 6.658672 47 H 6.632910 7.925447 3.468263 10.536383 7.740584 48 H 6.093635 6.953548 4.180966 11.328253 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788193 4.820247 3.915466 4.674635 18 C 6.664434 4.388023 4.275555 3.671817 4.348053 19 C 10.364843 8.981354 8.941569 8.924032 9.262675 20 C 7.375868 5.370806 5.290337 4.935095 5.478711 21 C 8.362474 6.411694 6.534265 6.147634 6.770244 22 C 9.241440 7.494052 7.602561 7.346154 7.885110 23 C 9.245741 7.690043 7.640430 7.546369 7.933469 24 C 8.361116 6.846782 6.609621 6.600959 6.870149 25 C 7.384976 5.646639 5.353180 5.238645 5.560284 26 C 3.315798 2.517401 1.524938 2.537701 2.999464 27 C 3.722362 3.583840 2.533580 3.623593 3.667085 28 C 4.395223 4.725833 3.809248 4.771639 4.660694 29 C 4.718084 5.085876 4.353233 5.125937 5.099410 30 C 4.397960 4.398237 3.851348 4.424174 4.640328 31 C 3.703087 3.113824 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626674 7.632718 33 H 1.081136 2.864008 3.581317 4.878673 5.915724 34 H 4.348754 2.649792 1.923947 2.490864 3.089814 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127592 5.746487 5.879532 4.951717 5.673783 37 H 8.603179 6.560217 6.823128 6.313145 7.049164 38 H 10.077587 8.354362 8.563930 8.277704 8.864931 39 H 8.611814 7.306294 6.952691 7.077456 7.211573 40 H 6.836934 5.159949 4.636923 4.613519 4.786613 41 H 3.993234 3.821021 2.723372 3.863664 3.820092 42 H 5.551337 6.133884 5.437069 6.177025 6.063771 43 H 5.053273 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453808 2.424596 25 C 4.160213 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309393 6.772738 27 C 4.874935 7.242071 6.561823 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218714 7.969339 12.748241 9.103310 31 C 4.531328 6.856556 6.616185 11.505547 7.773930 32 H 6.741472 7.896109 7.011011 8.851143 7.099590 33 H 5.736691 7.635858 7.223045 11.285539 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777422 8.669675 13.640838 9.878354 44 H 3.392250 5.150910 5.019931 9.901026 6.141744 45 H 2.548464 3.918957 3.537080 8.146968 4.487903 46 H 2.767501 4.802509 4.192122 8.574531 5.087121 47 H 2.691465 4.483703 4.393809 9.427066 5.577743 48 H 3.436175 5.707915 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043740 9.087571 9.047080 7.939982 6.727491 27 C 8.712160 9.622843 9.383102 8.163002 7.075870 28 C 10.095536 11.006750 10.743110 9.501249 8.437987 29 C 10.854742 11.865673 11.728574 10.541305 9.396683 30 C 10.334808 11.445420 11.470922 10.378060 9.144919 31 C 8.979958 10.114078 10.200402 9.159571 7.895178 32 H 7.863286 8.312579 8.054134 7.301045 6.793782 33 H 9.097821 10.059927 10.117560 9.212701 8.157606 34 H 5.122244 6.015264 5.862927 4.746632 3.557307 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274956 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265571 9.061631 8.690710 7.419055 6.433207 42 H 11.932234 12.932259 12.766456 11.558659 10.435713 43 H 11.063365 12.226208 12.334884 11.287916 10.022104 44 H 7.104931 8.264805 8.581044 7.804136 6.566949 45 H 5.426163 6.531055 6.836351 6.118656 4.925811 46 H 6.444849 7.430748 7.308466 6.149041 4.919368 47 H 6.777236 7.931293 8.083851 7.115996 5.805100 48 H 7.833632 8.935939 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657095 6.495064 7.264932 7.268815 33 H 3.143992 3.636057 4.050595 4.069356 3.624405 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343111 9.152547 10.522692 11.167988 10.523678 38 H 10.065126 10.645790 12.031859 12.861337 12.395032 39 H 8.165853 8.204612 9.489117 10.621759 10.600057 40 H 5.909441 6.141762 7.481192 8.488838 8.328925 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918410 4.974903 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431928 46 H 3.323528 3.655204 4.737285 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517482 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969698 4.928080 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853703 8.695372 8.562226 5.242912 5.204745 37 H 9.145813 8.313562 9.276325 5.649054 6.816203 38 H 11.047824 9.062187 10.901356 7.037914 8.943674 39 H 9.458315 7.363562 9.485117 5.033718 8.086496 40 H 7.138344 6.440892 7.567559 2.774440 5.629780 41 H 3.369232 5.303946 4.179159 3.168277 4.521700 42 H 3.390745 8.052900 4.836580 6.932971 6.062351 43 H 2.135914 8.060542 4.146370 6.558652 4.573267 44 H 2.800119 5.152982 2.699878 3.637906 2.572083 45 H 4.103607 4.586085 3.797630 2.551770 3.016616 46 H 4.248949 7.402228 6.237017 2.666756 3.062500 47 H 4.430937 8.585879 6.843242 3.901289 2.516596 48 H 3.068133 7.892717 5.739308 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315573 0.000000 38 H 4.714740 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759591 4.299010 4.958040 2.474656 0.000000 41 H 8.217823 8.816858 10.106218 7.358994 5.454646 42 H 11.094028 12.251233 13.933190 11.597891 9.507640 43 H 9.722778 11.168859 13.144517 11.562288 9.247839 44 H 6.042596 7.113414 9.072109 8.320244 6.123780 45 H 4.824922 5.522153 7.348654 6.693037 4.614298 46 H 5.813763 6.882154 8.457145 6.374397 4.037648 47 H 5.373986 6.966360 8.862334 7.533050 5.145569 48 H 6.703996 8.113986 9.926098 8.087173 5.701096 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397842 6.060031 4.768069 4.402619 47 H 4.898590 6.877919 5.989140 4.920127 4.819582 48 H 3.556896 5.136200 4.548392 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717328290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2453 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 721. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000122 -0.000000781 -0.000000594 2 9 0.000000050 -0.000000018 -0.000000056 3 9 0.000000822 0.000001213 0.000000450 4 8 0.000000246 0.000000264 0.000000099 5 7 -0.000000493 0.000000233 0.000000465 6 7 -0.000000516 0.000000232 0.000000717 7 7 -0.000000595 0.000000676 0.000000994 8 7 -0.000000003 -0.000000290 -0.000000415 9 7 -0.000000328 -0.000000400 -0.000000086 10 6 -0.000000616 0.000000399 0.000000919 11 6 -0.000000411 0.000000308 0.000000896 12 6 -0.000000256 -0.000000112 0.000000163 13 6 0.000000037 0.000000268 0.000000048 14 6 0.000000215 -0.000000158 -0.000000322 15 6 0.000000600 0.000000002 -0.000000481 16 6 0.000000103 -0.000000390 -0.000000456 17 6 -0.000000257 -0.000000825 -0.000000673 18 6 -0.000000173 -0.000000599 -0.000000312 19 6 -0.000000360 -0.000000403 -0.000000212 20 6 -0.000000176 -0.000000540 -0.000000281 21 6 -0.000000401 -0.000000769 -0.000000448 22 6 -0.000000340 -0.000000798 -0.000000367 23 6 -0.000000284 -0.000000456 -0.000000154 24 6 -0.000000059 -0.000000212 -0.000000143 25 6 0.000000043 -0.000000289 -0.000000238 26 6 0.000000281 0.000000372 0.000000105 27 6 0.000000429 0.000000698 0.000000298 28 6 0.000000566 0.000000930 0.000000383 29 6 0.000000583 0.000000831 0.000000283 30 6 0.000000352 0.000000521 0.000000215 31 6 0.000000252 0.000000304 0.000000080 32 1 -0.000000698 0.000000547 0.000001127 33 1 -0.000000381 0.000000407 0.000000747 34 1 0.000000117 0.000000106 0.000000035 35 1 0.000000140 -0.000000252 -0.000000369 36 1 -0.000000290 -0.000001099 -0.000000748 37 1 -0.000000529 -0.000001003 -0.000000506 38 1 -0.000000608 -0.000000946 -0.000000384 39 1 0.000000097 0.000000010 -0.000000066 40 1 0.000000162 -0.000000044 -0.000000206 41 1 0.000000482 0.000000769 0.000000298 42 1 0.000000692 0.000001018 0.000000363 43 1 0.000000331 0.000000447 0.000000136 44 1 -0.000000358 -0.000000134 0.000000196 45 1 -0.000000407 -0.000000181 0.000000162 46 1 0.000000668 0.000000146 -0.000000458 47 1 0.000000675 -0.000000173 -0.000000755 48 1 0.000000720 0.000000171 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000029 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= -6.87D-11 DEPred=-8.25D-12 R= 8.33D+00 Trust test= 8.33D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.81919625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 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0.00000 0.00000 -3.14080 D85 0.00636 -0.00000 0.00000 0.00000 0.00000 0.00636 D86 3.13814 -0.00000 0.00000 -0.00000 -0.00000 3.13814 D87 -3.11530 0.00000 0.00000 0.00000 0.00000 -3.11530 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D91 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D92 -3.12984 0.00000 0.00000 0.00000 0.00000 -3.12984 D93 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D96 3.13956 0.00000 0.00000 -0.00000 -0.00000 3.13956 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D99 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D100 0.00439 0.00000 0.00000 -0.00000 -0.00000 0.00439 D101 -3.12682 0.00000 0.00000 -0.00000 -0.00000 -3.12682 D102 0.01150 0.00000 0.00000 -0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-8.327887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962501 7.976566 6.690077 2 9 0 -2.017278 10.804801 2.789887 3 9 0 2.371019 9.380281 -0.060156 4 8 0 1.086115 8.435272 4.457243 5 7 0 1.114034 11.201018 5.099611 6 7 0 2.097948 10.929550 5.983432 7 7 0 2.721416 12.601917 4.591105 8 7 0 -0.484287 7.381154 6.490649 9 7 0 3.759685 4.203439 11.983764 10 6 0 3.035317 11.794286 5.636909 11 6 0 1.504535 12.195401 4.278947 12 6 0 -0.112847 10.439031 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348770 8.336828 4.372331 15 6 0 -1.355679 7.109367 3.451679 16 6 0 -1.468506 7.891450 5.803968 17 6 0 -2.181128 7.280779 8.049670 18 6 0 -0.860605 7.035204 7.770817 19 6 0 2.978827 4.687702 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106621 6.377059 10.065286 22 6 0 0.822425 5.801254 10.916238 23 6 0 2.016669 5.281566 10.396190 24 6 0 2.265154 5.349567 9.018676 25 6 0 1.326793 5.924742 8.175834 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176790 9.302223 1.959865 28 6 0 1.284515 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865456 0.782489 31 6 0 -0.913193 10.435050 2.095242 32 1 0 3.978295 11.847480 6.164122 33 1 0 0.877802 12.587140 3.489896 34 1 0 0.930482 8.013149 5.323460 35 1 0 -2.212015 8.965301 4.135446 36 1 0 -2.731218 7.072876 8.956082 37 1 0 -1.014779 6.796915 10.485664 38 1 0 0.635296 5.758290 11.983831 39 1 0 3.189824 4.949222 8.616825 40 1 0 1.514921 5.971684 7.109112 41 1 0 1.957086 8.698096 2.405428 42 1 0 0.430831 10.827309 -0.992942 43 1 0 -1.601442 11.471647 0.359181 44 1 0 -0.937907 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468128 6.498717 3.631734 47 1 0 -2.243973 6.499162 3.635056 48 1 0 -1.360428 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909566 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435513 3.911128 5.614115 2.839501 0.000000 6 N 5.901492 5.210506 6.244979 3.094266 1.350156 7 N 7.622760 5.378591 5.668858 4.478064 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368177 9 N 9.351332 12.707425 13.182720 9.039077 10.166472 10 C 7.187347 5.883309 6.222963 4.058814 2.081342 11 C 6.600494 4.068689 5.244379 3.787537 1.347137 12 C 4.086377 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717679 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333316 9.534109 4.991319 5.910094 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003523 9.164551 20 C 3.984007 7.639901 9.493464 4.770419 6.039048 21 C 4.701756 8.728512 10.848162 6.091716 7.029829 22 C 6.076025 9.956755 11.648554 6.980415 7.942016 23 C 6.766863 10.229110 11.236557 6.788438 7.994273 24 C 6.296974 9.321835 9.933934 5.631907 7.136078 25 C 4.981516 8.000388 8.992368 4.493173 6.111260 26 C 5.262793 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920041 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704402 32 H 7.964626 6.958415 6.885640 4.787620 3.123314 33 H 6.800476 3.471056 5.011637 4.268156 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287403 6.227318 3.355911 4.121971 36 H 2.450495 7.242854 10.613646 6.055387 6.833731 37 H 4.426248 8.734594 11.373290 6.590890 7.275818 38 H 6.774122 10.818134 12.696030 8.001188 8.788911 39 H 7.122379 9.764984 9.777256 5.820676 7.467573 40 H 4.923663 7.381812 7.984350 3.644935 5.616470 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142120 43 H 7.358555 2.554592 4.508891 5.765124 5.469802 44 H 4.161924 2.314435 6.137414 3.360147 2.074141 45 H 3.484471 3.837618 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616751 5.173928 47 H 3.468741 4.393658 6.576746 3.938781 5.960585 48 H 4.611249 3.474215 4.883681 3.353691 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165475 11.236719 7.634363 0.000000 10 C 1.321554 1.358127 5.708959 9.921101 0.000000 11 C 2.204493 1.320416 5.658976 11.327902 2.085245 12 C 2.429163 3.602034 3.377888 10.060024 3.468597 13 C 3.304727 4.413364 2.976945 10.026387 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738564 6.934631 3.173095 10.363776 6.782664 16 C 4.688481 6.419889 1.304078 8.895240 5.961917 17 C 5.991107 8.019422 2.306489 7.761468 7.307835 18 C 5.207083 7.343687 1.378452 6.864030 6.510041 19 C 8.227812 10.359752 6.488553 1.162767 9.069274 20 C 5.596149 7.837633 2.462670 5.394483 6.811158 21 C 6.499756 8.758614 3.732140 4.832547 7.669983 22 C 7.229035 9.479583 4.877440 3.510004 8.287619 23 C 7.167898 9.369270 5.090806 2.592462 8.130431 24 C 6.354279 8.509297 4.251787 3.512689 7.318736 25 C 5.518098 7.705837 2.870714 4.835513 6.619421 26 C 4.054978 4.392933 4.434675 11.366155 4.686264 27 C 4.436870 4.494138 5.194004 11.538956 4.815096 28 C 5.530632 5.086082 6.543594 12.854692 5.677265 29 C 6.223350 5.561142 7.216237 13.942411 6.358486 30 C 5.958081 5.475214 6.695392 13.809969 6.260956 31 C 4.942624 4.912742 5.369343 12.587758 5.475551 32 H 2.100226 2.150186 6.322130 9.609756 1.081661 33 H 3.233278 2.147509 6.161338 12.277520 3.145338 34 H 3.209974 4.980018 1.939928 8.177893 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857947 8.908117 3.349940 7.715721 8.158526 37 H 6.858413 9.077611 4.072211 5.636127 8.055272 38 H 8.055189 10.287834 5.836284 3.489896 9.081672 39 H 6.625049 8.659652 4.892240 3.495314 7.467173 40 H 5.117373 7.194163 2.523081 5.650477 6.195295 41 H 4.219164 4.538855 4.937982 10.732933 4.603416 42 H 7.173530 6.291073 8.289605 14.944960 7.188416 43 H 6.753634 6.154169 7.454869 14.720716 7.032642 44 H 3.256413 3.964565 4.097182 10.995530 4.117109 45 H 2.506692 4.183898 2.765156 9.239669 3.738895 46 H 5.634493 6.952887 2.992048 9.638419 6.658671 47 H 6.632909 7.925449 3.468258 10.536374 7.740584 48 H 6.093628 6.953548 4.180961 11.328244 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969395 2.523559 1.504088 2.481461 17 C 7.208049 4.788180 4.820243 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364864 8.981358 8.941572 8.924031 9.262667 20 C 7.375875 5.370804 5.290337 4.935094 5.478708 21 C 8.362455 6.411673 6.534254 6.147630 6.770245 22 C 9.241429 7.494037 7.602553 7.346151 7.885109 23 C 9.245759 7.690045 7.640432 7.546368 7.933462 24 C 8.361161 6.846802 6.609634 6.600961 6.870137 25 C 7.385018 5.646660 5.353194 5.238647 5.560273 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099413 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632715 33 H 1.081136 2.864008 3.581325 4.878675 5.915732 34 H 4.348767 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127574 5.746472 5.879527 4.951718 5.673790 37 H 8.603134 6.560179 6.823107 6.313138 7.049169 38 H 10.077560 8.354337 8.563916 8.277699 8.864932 39 H 8.611881 7.306328 6.952713 7.077460 7.211558 40 H 6.837002 5.159990 4.636950 4.613524 4.786595 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133885 5.437069 6.177025 6.063775 43 H 5.053265 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943479 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309396 6.772738 27 C 4.874935 7.242069 6.561823 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748243 9.103310 31 C 4.531326 6.856551 6.616183 11.505550 7.773930 32 H 6.741478 7.896110 7.011022 8.851181 7.099610 33 H 5.736688 7.635840 7.223042 11.285557 8.081093 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607068 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867829 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882598 4.633901 2.675540 3.408173 40 H 3.780177 4.032265 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628323 43 H 6.517760 8.777416 8.669673 13.640840 9.878353 44 H 3.392242 5.150890 5.019920 9.901027 6.141738 45 H 2.548462 3.918943 3.537073 8.146969 4.487899 46 H 2.767501 4.802515 4.192120 8.574521 5.087116 47 H 2.691466 4.483713 4.393810 9.427057 5.577740 48 H 3.436175 5.707921 5.404757 10.243023 6.527607 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043730 9.087563 9.047082 7.939995 6.727504 27 C 8.712151 9.622836 9.383105 8.163016 7.075885 28 C 10.095527 11.006743 10.743113 9.501262 8.438000 29 C 10.854733 11.865666 11.728577 10.541318 9.396695 30 C 10.334797 11.445412 11.470924 10.378072 9.144930 31 C 8.979947 10.114070 10.200403 9.159583 7.895189 32 H 7.863278 8.312579 8.054167 7.301110 6.793841 33 H 9.097799 10.059914 10.117575 9.212741 8.157644 34 H 5.122235 6.015258 5.862929 4.746645 3.557323 35 H 6.804019 8.074537 8.405271 7.547483 6.171944 36 H 2.933088 4.252953 5.274953 5.285589 4.288876 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265563 9.061624 8.690714 7.419070 6.433222 42 H 11.932225 12.932252 12.766459 11.558672 10.435725 43 H 11.063354 12.226199 12.334885 11.287927 10.022115 44 H 7.104907 8.264786 8.581043 7.804151 6.566965 45 H 5.426139 6.531037 6.836351 6.118673 4.925831 46 H 6.444849 7.430746 7.308457 6.149026 4.919353 47 H 6.777244 7.931297 8.083844 7.115979 5.805083 48 H 7.833632 8.935937 8.936111 7.822003 6.540063 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657079 6.495043 7.264911 7.268798 33 H 3.144004 3.636078 4.050616 4.069369 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213571 37 H 8.343091 9.152528 10.522674 11.167968 10.523658 38 H 10.065112 10.645777 12.031846 12.861324 12.395018 39 H 8.165875 8.204635 9.489140 10.621780 10.600077 40 H 5.909466 6.141789 7.481217 8.488861 8.328947 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323531 3.655208 4.737290 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969705 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853697 8.695370 8.562204 5.242911 5.204745 37 H 9.145793 8.313527 9.276278 5.649037 6.816196 38 H 11.047810 9.062169 10.901327 7.037903 8.943671 39 H 9.458335 7.363655 9.485180 5.033739 8.086502 40 H 7.138366 6.440978 7.567622 2.774474 5.629785 41 H 3.369232 5.303931 4.179184 3.168276 4.521699 42 H 3.390745 8.052876 4.836593 6.932970 6.062349 43 H 2.135914 8.060525 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237030 2.666750 3.062500 47 H 4.430939 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315586 0.000000 38 H 4.714745 2.458860 0.000000 39 H 6.299504 4.958349 4.303132 0.000000 40 H 4.759582 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816841 10.106206 7.359019 5.454675 42 H 11.094026 12.251215 13.933177 11.597912 9.507662 43 H 9.722772 11.168839 13.144503 11.562308 9.247859 44 H 6.042574 7.113371 9.072080 8.320273 6.123813 45 H 4.824907 5.522112 7.348627 6.693067 4.614337 46 H 5.813770 6.882158 8.457146 6.374377 4.037624 47 H 5.373999 6.966376 8.862343 7.533026 5.145540 48 H 6.704003 8.113988 9.926097 8.087159 5.701081 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496106 6.397848 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920125 4.819583 48 H 3.556894 5.136203 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716428371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000012 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3164 1675. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3140 1502. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000197 -0.000000752 -0.000000707 2 9 0.000000014 0.000000015 -0.000000017 3 9 0.000000739 0.000001231 0.000000511 4 8 0.000000124 0.000000307 0.000000161 5 7 -0.000000309 0.000000059 0.000000746 6 7 -0.000000565 0.000000336 0.000000495 7 7 -0.000000438 0.000000545 0.000001035 8 7 -0.000000063 -0.000000287 -0.000000215 9 7 -0.000000341 -0.000000402 -0.000000095 10 6 -0.000000677 0.000000401 0.000001104 11 6 -0.000000568 0.000000414 0.000000698 12 6 -0.000000274 0.000000094 0.000000276 13 6 0.000000149 -0.000000011 0.000000050 14 6 0.000000203 -0.000000106 -0.000000311 15 6 0.000000597 0.000000011 -0.000000518 16 6 0.000000199 -0.000000441 -0.000000262 17 6 -0.000000190 -0.000000887 -0.000000536 18 6 0.000000029 -0.000000518 -0.000000739 19 6 -0.000000396 -0.000000357 -0.000000233 20 6 -0.000000179 -0.000000545 -0.000000408 21 6 -0.000000376 -0.000000839 -0.000000314 22 6 -0.000000402 -0.000000787 -0.000000357 23 6 -0.000000193 -0.000000502 -0.000000224 24 6 -0.000000033 -0.000000210 -0.000000055 25 6 0.000000015 -0.000000220 -0.000000255 26 6 0.000000243 0.000000376 0.000000160 27 6 0.000000477 0.000000689 0.000000239 28 6 0.000000641 0.000000911 0.000000297 29 6 0.000000555 0.000000837 0.000000332 30 6 0.000000391 0.000000529 0.000000130 31 6 0.000000245 0.000000280 0.000000062 32 1 -0.000000719 0.000000555 0.000001127 33 1 -0.000000428 0.000000428 0.000000659 34 1 0.000000117 0.000000159 -0.000000028 35 1 0.000000146 -0.000000242 -0.000000366 36 1 -0.000000399 -0.000001092 -0.000000711 37 1 -0.000000572 -0.000001038 -0.000000495 38 1 -0.000000633 -0.000000968 -0.000000406 39 1 0.000000080 0.000000054 -0.000000080 40 1 0.000000182 -0.000000039 -0.000000160 41 1 0.000000482 0.000000762 0.000000307 42 1 0.000000677 0.000001021 0.000000382 43 1 0.000000341 0.000000449 0.000000124 44 1 -0.000000354 -0.000000124 0.000000180 45 1 -0.000000389 -0.000000230 0.000000090 46 1 0.000000665 0.000000144 -0.000000448 47 1 0.000000671 -0.000000181 -0.000000754 48 1 0.000000712 0.000000171 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000041 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.73D-11 DEPred=-8.33D-12 R=-3.28D+00 Trust test=-3.28D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.04673530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-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 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.331829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962509 7.976553 6.690075 2 9 0 -2.017276 10.804810 2.789889 3 9 0 2.371006 9.380265 -0.060163 4 8 0 1.086109 8.435270 4.457241 5 7 0 1.114046 11.201009 5.099612 6 7 0 2.097949 10.929540 5.983445 7 7 0 2.721448 12.601887 4.591107 8 7 0 -0.484289 7.381164 6.490652 9 7 0 3.759697 4.203465 11.983766 10 6 0 3.035330 11.794263 5.636922 11 6 0 1.504565 12.195381 4.278941 12 6 0 -0.112842 10.439035 5.104448 13 6 0 -0.055273 9.197292 4.171209 14 6 0 -1.348776 8.336836 4.372335 15 6 0 -1.355696 7.109377 3.451679 16 6 0 -1.468510 7.891455 5.803970 17 6 0 -2.181135 7.280764 8.049666 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978837 4.687724 11.271181 20 6 0 0.126610 6.441840 8.683644 21 6 0 -0.106642 6.377019 10.065281 22 6 0 0.822407 5.801220 10.916233 23 6 0 2.016675 5.281581 10.396191 24 6 0 2.265181 5.349625 9.018683 25 6 0 1.326816 5.924793 8.175840 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176782 9.302215 1.959861 28 6 0 1.284506 9.731894 0.645651 29 6 0 0.311468 10.509836 0.036797 30 6 0 -0.808050 10.865458 0.782488 31 6 0 -0.913195 10.435053 2.095241 32 1 0 3.978304 11.847453 6.164143 33 1 0 0.877844 12.587117 3.489880 34 1 0 0.930477 8.013151 5.323460 35 1 0 -2.212019 8.965315 4.135454 36 1 0 -2.731227 7.072853 8.956075 37 1 0 -1.014820 6.796835 10.485655 38 1 0 0.635262 5.758222 11.983822 39 1 0 3.189869 4.949318 8.616835 40 1 0 1.514960 5.971768 7.109123 41 1 0 1.957075 8.698085 2.405423 42 1 0 0.430824 10.827302 -0.992946 43 1 0 -1.601442 11.471653 0.359181 44 1 0 -0.937895 11.093222 4.816798 45 1 0 -0.267782 10.114803 6.135101 46 1 0 -0.468147 6.498722 3.631728 47 1 0 -2.243992 6.499175 3.635061 48 1 0 -1.360450 7.415303 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435531 3.911134 5.614120 2.839496 0.000000 6 N 5.901500 5.210512 6.244998 3.094270 1.350156 7 N 7.622778 5.378603 5.668859 4.478052 2.191980 8 N 2.556527 5.269445 7.420397 2.777058 4.368167 9 N 9.351332 12.707421 13.182714 9.039073 10.166449 10 C 7.187358 5.883319 6.222981 4.058811 2.081342 11 C 6.600517 4.068701 5.244371 3.787523 1.347138 12 C 4.086396 3.019576 5.827838 2.423105 1.444259 13 C 4.035705 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717667 3.812070 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938620 4.256626 17 C 1.715562 6.333325 9.534108 4.991321 5.910106 18 C 2.544038 6.352752 8.790159 4.090194 5.328089 19 C 8.191613 11.589314 12.279608 8.003518 9.164530 20 C 3.984008 7.639902 9.493462 4.770418 6.039040 21 C 4.701755 8.728527 10.848172 6.091729 7.029853 22 C 6.076024 9.956765 11.648561 6.980425 7.942031 23 C 6.766864 10.229108 11.236552 6.788434 7.994255 24 C 6.296976 9.321821 9.933916 5.631888 7.136030 25 C 4.981518 8.000374 8.992350 4.493152 6.111212 26 C 5.262799 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693094 29 C 7.835979 3.617952 2.350964 4.944109 5.172422 30 C 6.920047 2.344263 3.608636 4.795567 4.737574 31 C 5.599679 1.355821 4.067471 3.684480 3.704408 32 H 7.964632 6.958425 6.885667 4.787620 3.123314 33 H 6.800505 3.471070 5.011611 4.268138 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200976 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450494 7.242864 10.613646 6.055390 6.833747 37 H 4.426247 8.734621 11.373312 6.590914 7.275870 38 H 6.774120 10.818152 12.696046 8.001204 8.788943 39 H 7.122381 9.764961 9.777225 5.820644 7.467500 40 H 4.923667 7.381787 7.984318 3.644892 5.616390 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869628 4.505945 2.593898 5.987967 6.142126 43 H 7.358563 2.554592 4.508891 5.765124 5.469809 44 H 4.161953 2.314434 6.137410 3.360147 2.074142 45 H 3.484489 3.837614 6.773777 2.732960 2.039983 46 H 4.214179 4.653052 5.476691 2.616753 5.173927 47 H 3.468721 4.393656 6.576744 3.938783 5.960585 48 H 4.611238 3.474209 4.883681 3.353696 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414122 0.000000 9 N 9.165443 11.236675 7.634363 0.000000 10 C 1.321554 1.358127 5.708941 9.921056 0.000000 11 C 2.204493 1.320416 5.658965 11.327871 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468596 13 C 3.304731 4.413361 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934627 3.173102 10.363787 6.782665 16 C 4.688475 6.419887 1.304078 8.895240 5.961911 17 C 5.991110 8.019432 2.306489 7.761469 7.307839 18 C 5.207074 7.343681 1.378451 6.864030 6.510030 19 C 8.227782 10.359712 6.488553 1.162767 9.069232 20 C 5.596134 7.837616 2.462670 5.394484 6.811138 21 C 6.499774 8.758633 3.732143 4.832546 7.669999 22 C 7.229044 9.479591 4.877442 3.510003 8.287624 23 C 7.167871 9.369236 5.090806 2.592461 8.130395 24 C 6.354218 8.509225 4.251785 3.512689 7.318660 25 C 5.518037 7.705770 2.870710 4.835513 6.619350 26 C 4.054989 4.392936 4.434673 11.366150 4.686274 27 C 4.436886 4.494138 5.194002 11.538950 4.815109 28 C 5.530650 5.086087 6.543593 12.854686 5.677282 29 C 6.223366 5.561153 7.216236 13.942406 6.358504 30 C 5.958095 5.475228 6.695391 13.809964 6.260973 31 C 4.942634 4.912753 5.369342 12.587753 5.475564 32 H 2.100226 2.150186 6.322111 9.609701 1.081661 33 H 3.233278 2.147509 6.161330 12.277492 3.145338 34 H 3.209969 4.980002 1.939925 8.177890 4.338833 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857952 8.908133 3.349940 7.715725 8.158533 37 H 6.858461 9.077666 4.072218 5.636126 8.055322 38 H 8.055217 10.287865 5.836287 3.489895 9.081699 39 H 6.624960 8.659545 4.892236 3.495314 7.467064 40 H 5.117278 7.194060 2.523074 5.650476 6.195188 41 H 4.219179 4.538848 4.937979 10.732927 4.603426 42 H 7.173548 6.291085 8.289604 14.944955 7.188436 43 H 6.753646 6.154186 7.454869 14.720712 7.032659 44 H 3.256411 3.964568 4.097184 10.995525 4.117108 45 H 2.506688 4.183898 2.765153 9.239664 3.738893 46 H 5.634498 6.952880 2.992058 9.638434 6.658671 47 H 6.632910 7.925446 3.468264 10.536387 7.740584 48 H 6.093636 6.953548 4.180968 11.328256 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969399 2.523560 1.504088 2.481460 17 C 7.208065 4.788196 4.820248 3.915466 4.674634 18 C 6.664433 4.388024 4.275555 3.671817 4.348053 19 C 10.364835 8.981351 8.941568 8.924032 9.262677 20 C 7.375866 5.370806 5.290337 4.935095 5.478712 21 C 8.362478 6.411699 6.534268 6.147635 6.770244 22 C 9.241443 7.494055 7.602563 7.346155 7.885110 23 C 9.245735 7.690040 7.640429 7.546369 7.933471 24 C 8.361103 6.846774 6.609617 6.600959 6.870153 25 C 7.384963 5.646631 5.353175 5.238645 5.560288 26 C 3.315799 2.517401 1.524938 2.537701 2.999463 27 C 3.722362 3.583840 2.533580 3.623593 3.667084 28 C 4.395224 4.725833 3.809248 4.771639 4.660693 29 C 4.718086 5.085876 4.353233 5.125937 5.099410 30 C 4.397962 4.398237 3.851348 4.424174 4.640328 31 C 3.703088 3.113824 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626673 7.632718 33 H 1.081136 2.864009 3.581317 4.878673 5.915725 34 H 4.348752 2.649792 1.923947 2.490864 3.089815 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127595 5.746490 5.879533 4.951717 5.673781 37 H 8.603191 6.560227 6.823134 6.313147 7.049163 38 H 10.077593 8.354368 8.563933 8.277705 8.864930 39 H 8.611794 7.306283 6.952685 7.077455 7.211578 40 H 6.836914 5.159936 4.636915 4.613518 4.786619 41 H 3.993233 3.821021 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063771 43 H 5.053275 5.079349 4.700523 5.098659 5.352886 44 H 2.733067 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173355 46 H 6.063200 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030343 2.503245 3.718615 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424596 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248515 5.761995 10.309392 6.772738 27 C 4.874934 7.242071 6.561822 10.547114 7.381996 28 C 6.129810 8.534527 7.914648 11.883447 8.762107 29 C 6.579098 8.991443 8.559317 12.931483 9.557758 30 C 5.873345 8.218715 7.969339 12.748239 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773930 32 H 6.741471 7.896109 7.011008 8.851130 7.099584 33 H 5.736692 7.635861 7.223046 11.285532 8.081087 34 H 2.449661 4.201276 3.186523 7.115451 3.795531 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829307 2.743816 2.729642 4.584178 2.162436 38 H 6.867831 5.072259 4.649486 2.673231 3.408407 39 H 6.186184 5.882602 4.633901 2.675541 3.408173 40 H 3.780174 4.032271 2.685528 4.595044 2.151185 41 H 4.892383 7.140803 6.284264 9.784103 6.917897 42 H 7.643608 10.058285 9.635941 13.949753 10.628322 43 H 6.517762 8.777423 8.669676 13.640836 9.878354 44 H 3.392252 5.150914 5.019932 9.901023 6.141745 45 H 2.548464 3.918960 3.537081 8.146965 4.487903 46 H 2.767502 4.802508 4.192123 8.574535 5.087123 47 H 2.691465 4.483700 4.393809 9.427069 5.577744 48 H 3.436175 5.707914 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043743 9.087573 9.047079 7.939978 6.727487 27 C 8.712162 9.622845 9.383101 8.162998 7.075866 28 C 10.095539 11.006752 10.743109 9.501245 8.437983 29 C 10.854745 11.865675 11.728573 10.541302 9.396679 30 C 10.334810 11.445422 11.470922 10.378057 9.144915 31 C 8.979961 10.114080 10.200401 9.159568 7.895174 32 H 7.863289 8.312579 8.054123 7.301024 6.793763 33 H 9.097825 10.059930 10.117555 9.212690 8.157595 34 H 5.122247 6.015266 5.862926 4.746628 3.557302 35 H 6.804023 8.074540 8.405270 7.547479 6.171940 36 H 2.933082 4.252951 5.274957 5.285596 4.288884 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265573 9.061632 8.690709 7.419051 6.433202 42 H 11.932237 12.932261 12.766456 11.558655 10.435710 43 H 11.063368 12.226210 12.334883 11.287913 10.022101 44 H 7.104937 8.264808 8.581042 7.804129 6.566943 45 H 5.426169 6.531059 6.836349 6.118648 4.925803 46 H 6.444850 7.430750 7.308470 6.149047 4.919374 47 H 6.777235 7.931293 8.083854 7.116002 5.805106 48 H 7.833633 8.935940 8.936121 7.822018 6.540077 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657097 6.495066 7.264935 7.268818 33 H 3.143992 3.636056 4.050594 4.069357 3.624406 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302310 8.318028 9.605195 10.031170 9.213576 37 H 8.343117 9.152552 10.522697 11.167993 10.523683 38 H 10.065130 10.645793 12.031862 12.861341 12.395035 39 H 8.165847 8.204605 9.489111 10.621752 10.600051 40 H 5.909434 6.141754 7.481185 8.488832 8.328919 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974903 4.042821 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323527 3.655202 4.737283 5.442460 5.225140 47 H 4.009435 4.729167 5.642459 5.963495 5.409577 48 H 2.667161 3.192813 3.930582 4.238957 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517484 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436905 4.969696 4.928078 0.000000 35 H 2.830114 7.123370 4.804318 3.491884 0.000000 36 H 7.853704 8.695372 8.562230 5.242913 5.204745 37 H 9.145819 8.313573 9.276336 5.649059 6.816205 38 H 11.047827 9.062193 10.901362 7.037917 8.943675 39 H 9.458309 7.363532 9.485100 5.033712 8.086495 40 H 7.138338 6.440864 7.567542 2.774430 5.629778 41 H 3.369232 5.303947 4.179158 3.168277 4.521699 42 H 3.390745 8.052903 4.836580 6.932971 6.062352 43 H 2.135914 8.060545 4.146372 6.558652 4.573268 44 H 2.800119 5.152982 2.699878 3.637906 2.572083 45 H 4.103606 4.586085 3.797630 2.551770 3.016615 46 H 4.248948 7.402227 6.237016 2.666758 3.062500 47 H 4.430937 8.585878 6.843243 3.901290 2.516597 48 H 3.068132 7.892717 5.739309 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315568 0.000000 38 H 4.714738 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759593 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816863 10.106222 7.358987 5.454638 42 H 11.094029 12.251238 13.933193 11.597885 9.507633 43 H 9.722780 11.168865 13.144521 11.562283 9.247834 44 H 6.042600 7.113424 9.072115 8.320234 6.123769 45 H 4.824926 5.522164 7.348661 6.693026 4.614285 46 H 5.813762 6.882153 8.457146 6.374404 4.037656 47 H 5.373983 6.966355 8.862331 7.533059 5.145579 48 H 6.703994 8.113985 9.926098 8.087178 5.701102 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464557 5.974716 4.522594 0.000000 45 H 4.568105 7.197553 6.081196 1.773212 0.000000 46 H 3.496102 6.397841 6.060030 4.768069 4.402619 47 H 4.898589 6.877919 5.989140 4.920128 4.819581 48 H 3.556896 5.136200 4.548391 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718247668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000014 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3104 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000796 -0.000000599 2 9 0.000000070 -0.000000027 -0.000000070 3 9 0.000000832 0.000001213 0.000000443 4 8 0.000000241 0.000000266 0.000000084 5 7 -0.000000499 0.000000357 0.000000338 6 7 -0.000000462 0.000000150 0.000000855 7 7 -0.000000764 0.000000615 0.000001026 8 7 0.000000054 -0.000000311 -0.000000401 9 7 -0.000000304 -0.000000411 -0.000000068 10 6 -0.000000554 0.000000440 0.000000855 11 6 -0.000000361 0.000000357 0.000000831 12 6 -0.000000285 -0.000000166 0.000000169 13 6 0.000000045 0.000000311 0.000000025 14 6 0.000000217 -0.000000150 -0.000000320 15 6 0.000000596 0.000000002 -0.000000495 16 6 -0.000000004 -0.000000326 -0.000000556 17 6 -0.000000246 -0.000000825 -0.000000665 18 6 -0.000000243 -0.000000623 -0.000000186 19 6 -0.000000326 -0.000000434 -0.000000173 20 6 -0.000000188 -0.000000534 -0.000000287 21 6 -0.000000421 -0.000000747 -0.000000476 22 6 -0.000000383 -0.000000777 -0.000000353 23 6 -0.000000277 -0.000000457 -0.000000156 24 6 -0.000000056 -0.000000207 -0.000000201 25 6 0.000000032 -0.000000296 -0.000000218 26 6 0.000000287 0.000000374 0.000000097 27 6 0.000000432 0.000000700 0.000000283 28 6 0.000000550 0.000000925 0.000000413 29 6 0.000000572 0.000000843 0.000000275 30 6 0.000000361 0.000000514 0.000000207 31 6 0.000000223 0.000000321 0.000000105 32 1 -0.000000708 0.000000537 0.000001138 33 1 -0.000000347 0.000000376 0.000000792 34 1 0.000000120 0.000000097 0.000000067 35 1 0.000000143 -0.000000263 -0.000000361 36 1 -0.000000259 -0.000001100 -0.000000777 37 1 -0.000000521 -0.000000996 -0.000000507 38 1 -0.000000602 -0.000000943 -0.000000371 39 1 0.000000107 -0.000000004 -0.000000066 40 1 0.000000160 -0.000000044 -0.000000240 41 1 0.000000494 0.000000771 0.000000296 42 1 0.000000689 0.000001018 0.000000368 43 1 0.000000334 0.000000443 0.000000139 44 1 -0.000000336 -0.000000136 0.000000176 45 1 -0.000000419 -0.000000192 0.000000211 46 1 0.000000678 0.000000137 -0.000000456 47 1 0.000000671 -0.000000173 -0.000000749 48 1 0.000000723 0.000000173 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000485 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 0.000000041 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= -8.64D-12 DEPred=-1.33D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.43694147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 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 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.613177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114032 11.201019 5.099611 6 7 0 2.097948 10.929552 5.983431 7 7 0 2.721413 12.601921 4.591105 8 7 0 -0.484287 7.381153 6.490649 9 7 0 3.759684 4.203435 11.983764 10 6 0 3.035315 11.794288 5.636908 11 6 0 1.504532 12.195403 4.278947 12 6 0 -0.112847 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687699 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377063 10.065287 22 6 0 0.822427 5.801258 10.916238 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349561 9.018675 25 6 0 1.326791 5.924736 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865456 0.782489 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847484 6.164120 33 1 0 0.877799 12.587142 3.489897 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956083 37 1 0 -1.014774 6.796924 10.485665 38 1 0 0.635299 5.758297 11.983832 39 1 0 3.189820 4.949211 8.616823 40 1 0 1.514917 5.971675 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827309 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468126 6.498716 3.631735 47 1 0 -2.243970 6.499161 3.635056 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911128 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244977 3.094266 1.350156 7 N 7.622759 5.378589 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166475 10 C 7.187347 5.883308 6.222961 4.058814 2.081342 11 C 6.600493 4.068688 5.244380 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003524 9.164554 20 C 3.984007 7.639901 9.493465 4.770419 6.039049 21 C 4.701756 8.728511 10.848161 6.091715 7.029827 22 C 6.076025 9.956754 11.648553 6.980414 7.942015 23 C 6.766863 10.229110 11.236557 6.788438 7.994276 24 C 6.296973 9.321836 9.933936 5.631910 7.136084 25 C 4.981516 8.000389 8.992370 4.493176 6.111266 26 C 5.262793 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704401 32 H 7.964625 6.958414 6.885638 4.787620 3.123314 33 H 6.800474 3.471055 5.011639 4.268158 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242853 10.613647 6.055386 6.833731 37 H 4.426248 8.734591 11.373287 6.590887 7.275812 38 H 6.774122 10.818132 12.696029 8.001186 8.788908 39 H 7.122379 9.764987 9.777259 5.820679 7.467582 40 H 4.923662 7.381815 7.984354 3.644940 5.616479 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314435 6.137414 3.360147 2.074141 45 H 3.484470 3.837619 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476698 2.616750 5.173929 47 H 3.468742 4.393658 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414140 0.000000 9 N 9.165479 11.236724 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921106 0.000000 11 C 2.204493 1.320416 5.658977 11.327906 2.085245 12 C 2.429163 3.602034 3.377888 10.060025 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294692 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934631 3.173094 10.363775 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864029 6.510042 19 C 8.227816 10.359757 6.488553 1.162767 9.069279 20 C 5.596152 7.837635 2.462670 5.394483 6.811161 21 C 6.499754 8.758612 3.732140 4.832547 7.669982 22 C 7.229034 9.479582 4.877439 3.510003 8.287619 23 C 7.167901 9.369274 5.090806 2.592461 8.130436 24 C 6.354287 8.509305 4.251787 3.512689 7.318744 25 C 5.518105 7.705845 2.870714 4.835512 6.619429 26 C 4.054977 4.392933 4.434675 11.366155 4.686263 27 C 4.436869 4.494138 5.194004 11.538956 4.815095 28 C 5.530630 5.086082 6.543594 12.854692 5.677263 29 C 6.223348 5.561141 7.216237 13.942412 6.358484 30 C 5.958080 5.475213 6.695392 13.809969 6.260954 31 C 4.942623 4.912741 5.369343 12.587758 5.475550 32 H 2.100226 2.150186 6.322132 9.609762 1.081661 33 H 3.233278 2.147509 6.161339 12.277523 3.145338 34 H 3.209974 4.980019 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857947 8.908116 3.349940 7.715721 8.158526 37 H 6.858408 9.077605 4.072210 5.636127 8.055267 38 H 8.055186 10.287831 5.836283 3.489896 9.081669 39 H 6.625059 8.659664 4.892241 3.495313 7.467185 40 H 5.117384 7.194174 2.523081 5.650477 6.195306 41 H 4.219162 4.538855 4.937982 10.732933 4.603415 42 H 7.173529 6.291072 8.289605 14.944961 7.188414 43 H 6.753633 6.154168 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738896 46 H 5.634493 6.952888 2.992047 9.638417 6.658671 47 H 6.632909 7.925449 3.468257 10.536372 7.740584 48 H 6.093628 6.953548 4.180961 11.328242 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364867 8.981359 8.941572 8.924030 9.262666 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362452 6.411671 6.534252 6.147630 6.770245 22 C 9.241428 7.494035 7.602552 7.346150 7.885108 23 C 9.245762 7.690047 7.640433 7.546368 7.933461 24 C 8.361167 6.846805 6.609636 6.600961 6.870135 25 C 7.385024 5.646664 5.353196 5.238648 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879527 4.951718 5.673791 37 H 8.603129 6.560174 6.823104 6.313137 7.049169 38 H 10.077557 8.354334 8.563914 8.277698 8.864932 39 H 8.611891 7.306333 6.952716 7.077460 7.211555 40 H 6.837012 5.159996 4.636954 4.613524 4.786592 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991440 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896111 7.011024 8.851187 7.099613 33 H 5.736688 7.635839 7.223042 11.285560 8.081094 34 H 2.449662 4.201275 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392241 5.150888 5.019919 9.901028 6.141738 45 H 2.548462 3.918942 3.537073 8.146970 4.487900 46 H 2.767501 4.802515 4.192120 8.574519 5.087115 47 H 2.691467 4.483714 4.393810 9.427055 5.577740 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712150 9.622835 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863277 8.312580 8.054173 7.301120 6.793850 33 H 9.097797 10.059912 10.117578 9.212747 8.157649 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285588 4.288875 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226198 12.334886 11.287928 10.022117 44 H 7.104904 8.264784 8.581044 7.804155 6.566968 45 H 5.426137 6.531035 6.836352 6.118677 4.925835 46 H 6.444849 7.430745 7.308455 6.149024 4.919351 47 H 6.777244 7.931297 8.083843 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144005 3.636080 4.050617 4.069370 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204638 9.489144 10.621783 10.600080 40 H 5.909470 6.141792 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969706 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695371 8.562202 5.242910 5.204746 37 H 9.145790 8.313522 9.276272 5.649034 6.816195 38 H 11.047808 9.062167 10.901324 7.037901 8.943670 39 H 9.458338 7.363669 9.485189 5.033742 8.086503 40 H 7.138369 6.440991 7.567631 2.774479 5.629786 41 H 3.369232 5.303929 4.179186 3.168277 4.521699 42 H 3.390745 8.052874 4.836593 6.932970 6.062349 43 H 2.135914 8.060523 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551769 3.016623 46 H 4.248954 7.402225 6.237031 2.666749 3.062500 47 H 4.430939 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454679 42 H 11.094026 12.251212 13.933175 11.597915 9.507665 43 H 9.722772 11.168836 13.144501 11.562310 9.247862 44 H 6.042572 7.113366 9.072077 8.320278 6.123819 45 H 4.824905 5.522106 7.348624 6.693072 4.614343 46 H 5.813770 6.882159 8.457145 6.374374 4.037621 47 H 5.374000 6.966378 8.862344 7.533022 5.145535 48 H 6.704003 8.113989 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136204 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716230308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000016 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1108 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1281 220. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000063 -0.000000798 -0.000000648 2 9 0.000000017 0.000000016 -0.000000019 3 9 0.000000732 0.000001234 0.000000516 4 8 0.000000141 0.000000327 0.000000118 5 7 -0.000000414 -0.000000010 0.000000734 6 7 -0.000000577 0.000000301 0.000000511 7 7 -0.000000392 0.000000431 0.000001116 8 7 0.000000119 -0.000000312 -0.000000308 9 7 -0.000000368 -0.000000387 -0.000000116 10 6 -0.000000626 0.000000589 0.000000995 11 6 -0.000000492 0.000000476 0.000000738 12 6 -0.000000279 0.000000132 0.000000253 13 6 0.000000146 -0.000000076 0.000000036 14 6 0.000000233 -0.000000102 -0.000000309 15 6 0.000000568 0.000000025 -0.000000520 16 6 -0.000000026 -0.000000380 -0.000000320 17 6 -0.000000266 -0.000000857 -0.000000596 18 6 -0.000000119 -0.000000532 -0.000000556 19 6 -0.000000267 -0.000000429 -0.000000122 20 6 -0.000000154 -0.000000544 -0.000000402 21 6 -0.000000391 -0.000000840 -0.000000293 22 6 -0.000000500 -0.000000739 -0.000000345 23 6 -0.000000222 -0.000000490 -0.000000253 24 6 0.000000003 -0.000000222 -0.000000105 25 6 0.000000008 -0.000000202 -0.000000278 26 6 0.000000230 0.000000392 0.000000146 27 6 0.000000465 0.000000694 0.000000250 28 6 0.000000662 0.000000907 0.000000282 29 6 0.000000552 0.000000838 0.000000337 30 6 0.000000386 0.000000529 0.000000141 31 6 0.000000250 0.000000266 0.000000068 32 1 -0.000000744 0.000000535 0.000001124 33 1 -0.000000451 0.000000428 0.000000654 34 1 0.000000105 0.000000149 -0.000000002 35 1 0.000000161 -0.000000244 -0.000000358 36 1 -0.000000377 -0.000001075 -0.000000745 37 1 -0.000000554 -0.000001043 -0.000000497 38 1 -0.000000623 -0.000000967 -0.000000385 39 1 0.000000104 0.000000034 -0.000000090 40 1 0.000000191 -0.000000049 -0.000000191 41 1 0.000000485 0.000000756 0.000000311 42 1 0.000000678 0.000001023 0.000000378 43 1 0.000000342 0.000000450 0.000000118 44 1 -0.000000366 -0.000000120 0.000000191 45 1 -0.000000382 -0.000000243 0.000000111 46 1 0.000000682 0.000000135 -0.000000442 47 1 0.000000679 -0.000000180 -0.000000755 48 1 0.000000713 0.000000170 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001234 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000034 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= 4.55D-12 DEPred=-1.61D-11 R=-2.82D-01 Trust test=-2.82D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.08966867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 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R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.318674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976556 6.690075 2 9 0 -2.017277 10.804808 2.789889 3 9 0 2.371009 9.380270 -0.060161 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114043 11.201011 5.099612 6 7 0 2.097949 10.929541 5.983442 7 7 0 2.721440 12.601893 4.591108 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759695 4.203460 11.983766 10 6 0 3.035326 11.794267 5.636920 11 6 0 1.504558 12.195385 4.278944 12 6 0 -0.112844 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348775 8.336833 4.372333 15 6 0 -1.355692 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181134 7.280768 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978835 4.687720 11.271181 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106636 6.377030 10.065282 22 6 0 0.822413 5.801231 10.916234 23 6 0 2.016674 5.281578 10.396191 24 6 0 2.265174 5.349610 9.018681 25 6 0 1.326810 5.924779 8.175838 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284509 9.731897 0.645652 29 6 0 0.311469 10.509838 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978302 11.847458 6.164139 33 1 0 0.877834 12.587123 3.489885 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212018 8.965311 4.135452 36 1 0 -2.731225 7.072859 8.956077 37 1 0 -1.014808 6.796857 10.485658 38 1 0 0.635272 5.758242 11.983824 39 1 0 3.189857 4.949292 8.616832 40 1 0 1.514949 5.971745 7.109120 41 1 0 1.957078 8.698088 2.405424 42 1 0 0.430826 10.827305 -0.992945 43 1 0 -1.601442 11.471652 0.359181 44 1 0 -0.937898 11.093219 4.816799 45 1 0 -0.267783 10.114800 6.135102 46 1 0 -0.468142 6.498721 3.631729 47 1 0 -2.243987 6.499171 3.635059 48 1 0 -1.360444 7.415300 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909575 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435526 3.911133 5.614119 2.839497 0.000000 6 N 5.901497 5.210511 6.244994 3.094269 1.350156 7 N 7.622773 5.378601 5.668859 4.478055 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368169 9 N 9.351332 12.707422 13.182715 9.039073 10.166453 10 C 7.187355 5.883317 6.222977 4.058812 2.081342 11 C 6.600511 4.068699 5.244373 3.787527 1.347138 12 C 4.086391 3.019576 5.827838 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717670 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256625 17 C 1.715562 6.333322 9.534108 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279609 8.003519 9.164533 20 C 3.984008 7.639901 9.493463 4.770418 6.039041 21 C 4.701755 8.728523 10.848169 6.091725 7.029845 22 C 6.076025 9.956762 11.648559 6.980422 7.942025 23 C 6.766864 10.229108 11.236553 6.788435 7.994258 24 C 6.296975 9.321824 9.933921 5.631893 7.136041 25 C 4.981518 8.000378 8.992355 4.493157 6.111223 26 C 5.262797 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172421 30 C 6.920046 2.344263 3.608636 4.795567 4.737573 31 C 5.599677 1.355821 4.067471 3.684480 3.704407 32 H 7.964629 6.958423 6.885661 4.787620 3.123314 33 H 6.800497 3.471067 5.011617 4.268143 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200978 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613646 6.055389 6.833742 37 H 4.426247 8.734613 11.373306 6.590907 7.275854 38 H 6.774121 10.818146 12.696041 8.001199 8.788932 39 H 7.122381 9.764967 9.777233 5.820652 7.467518 40 H 4.923666 7.381794 7.984327 3.644904 5.616411 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142125 43 H 7.358561 2.554592 4.508891 5.765124 5.469808 44 H 4.161946 2.314434 6.137411 3.360147 2.074142 45 H 3.484483 3.837615 6.773776 2.732959 2.039983 46 H 4.214183 4.653053 5.476693 2.616752 5.173927 47 H 3.468726 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474210 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414126 0.000000 9 N 9.165449 11.236683 7.634363 0.000000 10 C 1.321554 1.358126 5.708945 9.921064 0.000000 11 C 2.204493 1.320416 5.658967 11.327877 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468596 13 C 3.304730 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055602 5.724803 15 C 5.738566 6.934629 3.173100 10.363785 6.782665 16 C 4.688476 6.419887 1.304078 8.895240 5.961912 17 C 5.991108 8.019429 2.306489 7.761469 7.307837 18 C 5.207075 7.343682 1.378452 6.864030 6.510032 19 C 8.227787 10.359719 6.488553 1.162767 9.069240 20 C 5.596136 7.837619 2.462670 5.394484 6.811142 21 C 6.499767 8.758626 3.732143 4.832547 7.669992 22 C 7.229039 9.479586 4.877442 3.510003 8.287619 23 C 7.167876 9.369242 5.090806 2.592461 8.130402 24 C 6.354232 8.509242 4.251785 3.512689 7.318678 25 C 5.518052 7.705786 2.870711 4.835513 6.619367 26 C 4.054987 4.392936 4.434673 11.366151 4.686272 27 C 4.436882 4.494138 5.194003 11.538951 4.815106 28 C 5.530646 5.086086 6.543593 12.854687 5.677278 29 C 6.223362 5.561151 7.216236 13.942407 6.358500 30 C 5.958092 5.475225 6.695391 13.809965 6.260969 31 C 4.942632 4.912751 5.369342 12.587754 5.475562 32 H 2.100226 2.150186 6.322115 9.609711 1.081661 33 H 3.233278 2.147509 6.161332 12.277497 3.145338 34 H 3.209970 4.980005 1.939925 8.177890 4.338836 35 H 5.084199 6.145841 3.322881 10.951375 6.147522 36 H 6.857949 8.908127 3.349940 7.715724 8.158530 37 H 6.858446 9.077649 4.072216 5.636126 8.055306 38 H 8.055206 10.287853 5.836286 3.489895 9.081688 39 H 6.624982 8.659572 4.892237 3.495314 7.467091 40 H 5.117303 7.194086 2.523076 5.650477 6.195215 41 H 4.219176 4.538850 4.937980 10.732928 4.603424 42 H 7.173544 6.291083 8.289605 14.944956 7.188432 43 H 6.753643 6.154183 7.454869 14.720713 7.032655 44 H 3.256411 3.964567 4.097184 10.995525 4.117109 45 H 2.506689 4.183898 2.765153 9.239664 3.738894 46 H 5.634496 6.952882 2.992055 9.638430 6.658671 47 H 6.632909 7.925447 3.468263 10.536384 7.740584 48 H 6.093634 6.953548 4.180966 11.328253 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208060 4.788191 4.820247 3.915466 4.674636 18 C 6.664433 4.388022 4.275554 3.671817 4.348053 19 C 10.364840 8.981352 8.941568 8.924031 9.262675 20 C 7.375867 5.370805 5.290337 4.935095 5.478712 21 C 8.362470 6.411691 6.534264 6.147634 6.770245 22 C 9.241437 7.494049 7.602560 7.346154 7.885110 23 C 9.245739 7.690041 7.640429 7.546369 7.933469 24 C 8.361117 6.846781 6.609622 6.600960 6.870149 25 C 7.384976 5.646639 5.353180 5.238645 5.560284 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722364 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718086 5.085876 4.353233 5.125937 5.099411 30 C 4.397961 4.398237 3.851348 4.424174 4.640329 31 C 3.703088 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348755 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127589 5.746485 5.879531 4.951717 5.673784 37 H 8.603174 6.560214 6.823126 6.313144 7.049165 38 H 10.077582 8.354358 8.563928 8.277703 8.864931 39 H 8.611816 7.306294 6.952692 7.077456 7.211573 40 H 6.836937 5.159951 4.636924 4.613519 4.786612 41 H 3.993237 3.821020 2.723372 3.863664 3.820092 42 H 5.551339 6.133884 5.437069 6.177025 6.063772 43 H 5.053273 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561822 10.547115 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531328 6.856556 6.616184 11.505546 7.773930 32 H 6.741472 7.896108 7.011010 8.851140 7.099588 33 H 5.736691 7.635856 7.223044 11.285537 8.081088 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408406 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392249 5.150908 5.019929 9.901023 6.141743 45 H 2.548463 3.918955 3.537078 8.146965 4.487901 46 H 2.767501 4.802510 4.192122 8.574532 5.087121 47 H 2.691465 4.483704 4.393809 9.427066 5.577743 48 H 3.436175 5.707916 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727491 27 C 8.712159 9.622842 9.383102 8.163003 7.075871 28 C 10.095536 11.006749 10.743110 9.501250 8.437988 29 C 10.854741 11.865672 11.728574 10.541306 9.396683 30 C 10.334807 11.445419 11.470922 10.378061 9.144919 31 C 8.979957 10.114077 10.200401 9.159572 7.895178 32 H 7.863283 8.312576 8.054131 7.301044 6.793782 33 H 9.097817 10.059924 10.117559 9.212702 8.157607 34 H 5.122243 6.015264 5.862927 4.746632 3.557307 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274956 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690710 7.419056 6.433207 42 H 11.932233 12.932258 12.766456 11.558660 10.435714 43 H 11.063364 12.226206 12.334883 11.287916 10.022105 44 H 7.104928 8.264801 8.581042 7.804135 6.566949 45 H 5.426160 6.531052 6.836348 6.118655 4.925810 46 H 6.444850 7.430749 7.308467 6.149042 4.919368 47 H 6.777238 7.931295 8.083852 7.115996 5.805100 48 H 7.833633 8.935940 8.936119 7.822014 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657093 6.495061 7.264929 7.268813 33 H 3.143996 3.636062 4.050600 4.069360 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343109 9.152546 10.522691 11.167986 10.523676 38 H 10.065124 10.645789 12.031857 12.861336 12.395030 39 H 8.165854 8.204613 9.489119 10.621760 10.600057 40 H 5.909442 6.141764 7.481194 8.488840 8.328927 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980158 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928082 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853702 8.695370 8.562223 5.242912 5.204745 37 H 9.145812 8.313558 9.276319 5.649053 6.816202 38 H 11.047822 9.062182 10.901351 7.037913 8.943674 39 H 9.458316 7.363562 9.485120 5.033719 8.086497 40 H 7.138345 6.440893 7.567563 2.774442 5.629780 41 H 3.369232 5.303943 4.179164 3.168277 4.521699 42 H 3.390745 8.052897 4.836584 6.932971 6.062351 43 H 2.135914 8.060541 4.146372 6.558652 4.573267 44 H 2.800120 5.152982 2.699877 3.637906 2.572083 45 H 4.103607 4.586085 3.797629 2.551769 3.016617 46 H 4.248950 7.402227 6.237020 2.666755 3.062500 47 H 4.430937 8.585878 6.843245 3.901289 2.516597 48 H 3.068133 7.892715 5.739312 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816857 10.106217 7.358995 5.454648 42 H 11.094028 12.251232 13.933188 11.597892 9.507641 43 H 9.722778 11.168857 13.144515 11.562289 9.247841 44 H 6.042593 7.113409 9.072105 8.320244 6.123781 45 H 4.824920 5.522149 7.348651 6.693036 4.614299 46 H 5.813764 6.882155 8.457146 6.374397 4.037648 47 H 5.373988 6.966362 8.862335 7.533050 5.145569 48 H 6.703997 8.113986 9.926098 8.087173 5.701096 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402619 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556896 5.136201 4.548393 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717942913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2745 2598. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2608 2517. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000136 -0.000000767 -0.000000652 2 9 0.000000068 -0.000000025 -0.000000069 3 9 0.000000824 0.000001213 0.000000450 4 8 0.000000219 0.000000267 0.000000101 5 7 -0.000000401 0.000000426 0.000000381 6 7 -0.000000449 0.000000117 0.000000837 7 7 -0.000000803 0.000000660 0.000000967 8 7 -0.000000013 -0.000000321 -0.000000300 9 7 -0.000000299 -0.000000420 -0.000000063 10 6 -0.000000613 0.000000360 0.000000943 11 6 -0.000000408 0.000000340 0.000000744 12 6 -0.000000312 -0.000000149 0.000000209 13 6 0.000000064 0.000000282 0.000000038 14 6 0.000000215 -0.000000156 -0.000000315 15 6 0.000000611 -0.000000004 -0.000000501 16 6 0.000000071 -0.000000355 -0.000000467 17 6 -0.000000147 -0.000000845 -0.000000663 18 6 -0.000000137 -0.000000613 -0.000000303 19 6 -0.000000319 -0.000000433 -0.000000160 20 6 -0.000000184 -0.000000528 -0.000000354 21 6 -0.000000398 -0.000000756 -0.000000507 22 6 -0.000000397 -0.000000769 -0.000000334 23 6 -0.000000293 -0.000000442 -0.000000213 24 6 -0.000000076 -0.000000193 -0.000000222 25 6 -0.000000008 -0.000000278 -0.000000192 26 6 0.000000291 0.000000367 0.000000123 27 6 0.000000454 0.000000694 0.000000269 28 6 0.000000548 0.000000927 0.000000405 29 6 0.000000573 0.000000839 0.000000281 30 6 0.000000369 0.000000517 0.000000188 31 6 0.000000207 0.000000331 0.000000100 32 1 -0.000000680 0.000000544 0.000001155 33 1 -0.000000334 0.000000372 0.000000800 34 1 0.000000118 0.000000111 0.000000044 35 1 0.000000134 -0.000000255 -0.000000367 36 1 -0.000000304 -0.000001105 -0.000000739 37 1 -0.000000538 -0.000001004 -0.000000495 38 1 -0.000000603 -0.000000951 -0.000000369 39 1 0.000000100 0.000000004 -0.000000058 40 1 0.000000163 -0.000000049 -0.000000195 41 1 0.000000488 0.000000771 0.000000295 42 1 0.000000684 0.000001017 0.000000374 43 1 0.000000337 0.000000442 0.000000139 44 1 -0.000000331 -0.000000136 0.000000179 45 1 -0.000000408 -0.000000191 0.000000173 46 1 0.000000665 0.000000145 -0.000000457 47 1 0.000000667 -0.000000175 -0.000000749 48 1 0.000000721 0.000000173 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000484 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 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= 2.41D-11 DEPred=-9.32D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.11964354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 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2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 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0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.573942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371021 9.380283 -0.060155 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201020 5.099611 6 7 0 2.097948 10.929553 5.983431 7 7 0 2.721412 12.601922 4.591104 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794290 5.636908 11 6 0 1.504532 12.195404 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372332 15 6 0 -1.355677 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687698 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377064 10.065287 22 6 0 0.822427 5.801258 10.916239 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265151 5.349560 9.018675 25 6 0 1.326791 5.924735 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978293 11.847486 6.164120 33 1 0 0.877798 12.587141 3.489896 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956083 37 1 0 -1.014774 6.796925 10.485665 38 1 0 0.635300 5.758298 11.983833 39 1 0 3.189819 4.949209 8.616823 40 1 0 1.514916 5.971673 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468126 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635057 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911128 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244977 3.094266 1.350156 7 N 7.622758 5.378589 5.668857 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707426 13.182721 9.039078 10.166476 10 C 7.187346 5.883308 6.222961 4.058815 2.081342 11 C 6.600492 4.068688 5.244379 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328091 19 C 8.191612 11.589318 12.279614 8.003524 9.164555 20 C 3.984007 7.639901 9.493464 4.770420 6.039050 21 C 4.701756 8.728511 10.848161 6.091715 7.029828 22 C 6.076025 9.956754 11.648552 6.980414 7.942016 23 C 6.766862 10.229110 11.236557 6.788438 7.994277 24 C 6.296973 9.321837 9.933936 5.631910 7.136086 25 C 4.981516 8.000390 8.992370 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737566 31 C 5.599671 1.355821 4.067471 3.684480 3.704401 32 H 7.964625 6.958414 6.885638 4.787621 3.123314 33 H 6.800474 3.471055 5.011638 4.268157 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613647 6.055386 6.833731 37 H 4.426248 8.734591 11.373287 6.590886 7.275812 38 H 6.774122 10.818132 12.696028 8.001186 8.788909 39 H 7.122378 9.764987 9.777259 5.820680 7.467584 40 H 4.923662 7.381815 7.984354 3.644941 5.616481 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314436 6.137414 3.360147 2.074141 45 H 3.484470 3.837619 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468742 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165480 11.236726 7.634362 0.000000 10 C 1.321554 1.358127 5.708961 9.921108 0.000000 11 C 2.204493 1.320416 5.658978 11.327908 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307836 18 C 5.207084 7.343688 1.378452 6.864029 6.510042 19 C 8.227817 10.359759 6.488553 1.162767 9.069281 20 C 5.596152 7.837636 2.462670 5.394483 6.811162 21 C 6.499755 8.758612 3.732140 4.832547 7.669982 22 C 7.229035 9.479583 4.877439 3.510003 8.287620 23 C 7.167903 9.369276 5.090806 2.592461 8.130438 24 C 6.354289 8.509307 4.251787 3.512689 7.318747 25 C 5.518107 7.705846 2.870714 4.835512 6.619431 26 C 4.054977 4.392933 4.434675 11.366156 4.686263 27 C 4.436869 4.494138 5.194004 11.538956 4.815095 28 C 5.530630 5.086082 6.543594 12.854692 5.677263 29 C 6.223348 5.561141 7.216237 13.942412 6.358484 30 C 5.958080 5.475213 6.695392 13.809969 6.260954 31 C 4.942623 4.912741 5.369343 12.587759 5.475550 32 H 2.100226 2.150186 6.322133 9.609765 1.081661 33 H 3.233278 2.147509 6.161339 12.277525 3.145338 34 H 3.209975 4.980020 1.939928 8.177894 4.338846 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857947 8.908116 3.349940 7.715721 8.158526 37 H 6.858408 9.077605 4.072210 5.636127 8.055267 38 H 8.055187 10.287832 5.836283 3.489896 9.081670 39 H 6.625062 8.659667 4.892241 3.495313 7.467188 40 H 5.117387 7.194177 2.523082 5.650477 6.195309 41 H 4.219162 4.538855 4.937982 10.732933 4.603415 42 H 7.173529 6.291072 8.289605 14.944961 7.188414 43 H 6.753632 6.154168 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738896 46 H 5.634493 6.952888 2.992047 9.638416 6.658672 47 H 6.632909 7.925449 3.468257 10.536371 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788179 4.820242 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364869 8.981360 8.941572 8.924030 9.262665 20 C 7.375878 5.370805 5.290337 4.935094 5.478707 21 C 8.362453 6.411671 6.534252 6.147630 6.770245 22 C 9.241429 7.494036 7.602552 7.346150 7.885108 23 C 9.245763 7.690047 7.640433 7.546368 7.933461 24 C 8.361169 6.846806 6.609637 6.600961 6.870135 25 C 7.385025 5.646665 5.353196 5.238648 5.560271 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397954 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581326 4.878674 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879526 4.951718 5.673791 37 H 8.603129 6.560174 6.823103 6.313137 7.049169 38 H 10.077557 8.354334 8.563914 8.277698 8.864932 39 H 8.611893 7.306334 6.952716 7.077460 7.211555 40 H 6.837014 5.159997 4.636955 4.613524 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133885 5.437069 6.177025 6.063775 43 H 5.053263 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720302 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557759 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896111 7.011024 8.851190 7.099614 33 H 5.736687 7.635839 7.223042 11.285562 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584179 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392241 5.150888 5.019919 9.901028 6.141738 45 H 2.548462 3.918942 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622835 9.383105 8.163018 7.075887 28 C 10.095526 11.006742 10.743113 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378074 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863277 8.312581 8.054175 7.301123 6.793853 33 H 9.097797 10.059913 10.117579 9.212749 8.157650 34 H 5.122234 6.015257 5.862930 4.746648 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419072 6.433224 42 H 11.932223 12.932251 12.766460 11.558674 10.435727 43 H 11.063353 12.226198 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581044 7.804155 6.566969 45 H 5.426137 6.531035 6.836352 6.118678 4.925836 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777244 7.931297 8.083842 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144004 3.636079 4.050617 4.069369 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522671 11.167965 10.523655 38 H 10.065110 10.645775 12.031844 12.861322 12.395016 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488864 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127972 4.160725 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695371 8.562202 5.242910 5.204745 37 H 9.145790 8.313522 9.276272 5.649034 6.816195 38 H 11.047808 9.062167 10.901324 7.037901 8.943670 39 H 9.458339 7.363673 9.485190 5.033743 8.086503 40 H 7.138370 6.440994 7.567632 2.774480 5.629786 41 H 3.369232 5.303930 4.179185 3.168276 4.521699 42 H 3.390745 8.052874 4.836592 6.932970 6.062349 43 H 2.135914 8.060523 4.146365 6.558652 4.573265 44 H 2.800123 5.152983 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016624 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430939 8.585879 6.843246 3.901285 2.516596 48 H 3.068137 7.892709 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359023 5.454680 42 H 11.094026 12.251212 13.933175 11.597916 9.507665 43 H 9.722772 11.168836 13.144501 11.562311 9.247862 44 H 6.042572 7.113366 9.072077 8.320279 6.123820 45 H 4.824905 5.522106 7.348624 6.693073 4.614345 46 H 5.813770 6.882159 8.457145 6.374373 4.037620 47 H 5.374000 6.966378 8.862344 7.533021 5.145534 48 H 6.704003 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819584 48 H 3.556894 5.136204 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716062304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000011 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3280 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3521 3443. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000056 -0.000000799 -0.000000637 2 9 0.000000033 0.000000010 -0.000000024 3 9 0.000000746 0.000001230 0.000000504 4 8 0.000000157 0.000000317 0.000000119 5 7 -0.000000448 -0.000000029 0.000000675 6 7 -0.000000593 0.000000346 0.000000536 7 7 -0.000000376 0.000000444 0.000001094 8 7 0.000000088 -0.000000302 -0.000000329 9 7 -0.000000359 -0.000000390 -0.000000108 10 6 -0.000000598 0.000000577 0.000000979 11 6 -0.000000489 0.000000467 0.000000821 12 6 -0.000000263 0.000000092 0.000000229 13 6 0.000000126 -0.000000030 0.000000030 14 6 0.000000229 -0.000000107 -0.000000316 15 6 0.000000574 0.000000024 -0.000000512 16 6 -0.000000010 -0.000000381 -0.000000364 17 6 -0.000000268 -0.000000862 -0.000000587 18 6 -0.000000134 -0.000000542 -0.000000508 19 6 -0.000000280 -0.000000427 -0.000000133 20 6 -0.000000162 -0.000000545 -0.000000383 21 6 -0.000000395 -0.000000829 -0.000000324 22 6 -0.000000500 -0.000000740 -0.000000337 23 6 -0.000000217 -0.000000492 -0.000000235 24 6 0.000000005 -0.000000224 -0.000000122 25 6 -0.000000002 -0.000000203 -0.000000268 26 6 0.000000231 0.000000391 0.000000127 27 6 0.000000451 0.000000698 0.000000263 28 6 0.000000655 0.000000906 0.000000296 29 6 0.000000557 0.000000838 0.000000325 30 6 0.000000373 0.000000529 0.000000161 31 6 0.000000247 0.000000265 0.000000077 32 1 -0.000000746 0.000000537 0.000001116 33 1 -0.000000444 0.000000426 0.000000664 34 1 0.000000108 0.000000142 0.000000009 35 1 0.000000160 -0.000000243 -0.000000359 36 1 -0.000000362 -0.000001073 -0.000000759 37 1 -0.000000544 -0.000001042 -0.000000497 38 1 -0.000000619 -0.000000967 -0.000000384 39 1 0.000000109 0.000000032 -0.000000084 40 1 0.000000193 -0.000000047 -0.000000197 41 1 0.000000484 0.000000758 0.000000309 42 1 0.000000681 0.000001024 0.000000372 43 1 0.000000341 0.000000450 0.000000119 44 1 -0.000000368 -0.000000121 0.000000190 45 1 -0.000000388 -0.000000237 0.000000118 46 1 0.000000680 0.000000136 -0.000000444 47 1 0.000000677 -0.000000180 -0.000000755 48 1 0.000000713 0.000000172 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000031 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.82D-12 DEPred=-9.57D-12 R=-1.90D-01 Trust test=-1.90D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.69112710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.375427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976558 6.690076 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371011 9.380272 -0.060161 4 8 0 1.086111 8.435270 4.457241 5 7 0 1.114041 11.201012 5.099613 6 7 0 2.097948 10.929543 5.983442 7 7 0 2.721437 12.601896 4.591108 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759694 4.203458 11.983766 10 6 0 3.035325 11.794270 5.636920 11 6 0 1.504555 12.195387 4.278945 12 6 0 -0.112844 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280770 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978834 4.687717 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106634 6.377035 10.065283 22 6 0 0.822415 5.801235 10.916235 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265171 5.349604 9.018680 25 6 0 1.326807 5.924773 8.175837 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959862 28 6 0 1.284509 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978300 11.847461 6.164138 33 1 0 0.877830 12.587125 3.489887 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212018 8.965309 4.135451 36 1 0 -2.731224 7.072862 8.956077 37 1 0 -1.014804 6.796867 10.485658 38 1 0 0.635276 5.758250 11.983826 39 1 0 3.189852 4.949281 8.616831 40 1 0 1.514945 5.971735 7.109119 41 1 0 1.957079 8.698089 2.405424 42 1 0 0.430827 10.827305 -0.992945 43 1 0 -1.601443 11.471651 0.359181 44 1 0 -0.937900 11.093218 4.816799 45 1 0 -0.267783 10.114800 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243985 6.499170 3.635059 48 1 0 -1.360442 7.415299 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435523 3.911132 5.614118 2.839498 0.000000 6 N 5.901496 5.210510 6.244993 3.094269 1.350156 7 N 7.622771 5.378600 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707422 13.182716 9.039074 10.166455 10 C 7.187353 5.883316 6.222976 4.058812 2.081342 11 C 6.600508 4.068698 5.244374 3.787528 1.347138 12 C 4.086389 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333321 9.534109 4.991320 5.910101 18 C 2.544038 6.352750 8.790160 4.090194 5.328088 19 C 8.191613 11.589315 12.279610 8.003520 9.164535 20 C 3.984008 7.639901 9.493463 4.770418 6.039042 21 C 4.701755 8.728521 10.848168 6.091724 7.029842 22 C 6.076025 9.956761 11.648558 6.980421 7.942023 23 C 6.766863 10.229108 11.236554 6.788435 7.994260 24 C 6.296975 9.321826 9.933923 5.631895 7.136047 25 C 4.981518 8.000379 8.992357 4.493160 6.111229 26 C 5.262796 2.376571 3.625742 2.356062 3.029708 27 C 6.423863 3.626120 2.347927 2.645132 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964628 6.958422 6.885659 4.787620 3.123314 33 H 6.800494 3.471066 5.011620 4.268144 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055388 6.833740 37 H 4.426247 8.734610 11.373303 6.590905 7.275848 38 H 6.774121 10.818144 12.696040 8.001198 8.788928 39 H 7.122380 9.764969 9.777237 5.820656 7.467526 40 H 4.923665 7.381797 7.984331 3.644909 5.616420 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161943 2.314434 6.137411 3.360147 2.074142 45 H 3.484481 3.837615 6.773776 2.732959 2.039983 46 H 4.214184 4.653053 5.476694 2.616752 5.173927 47 H 3.468728 4.393656 6.576745 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165452 11.236687 7.634363 0.000000 10 C 1.321554 1.358126 5.708947 9.921068 0.000000 11 C 2.204493 1.320416 5.658968 11.327880 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468597 13 C 3.304730 4.413363 2.976944 10.026384 4.294694 14 C 4.604097 5.899598 2.479499 10.055602 5.724804 15 C 5.738566 6.934629 3.173099 10.363784 6.782665 16 C 4.688477 6.419887 1.304078 8.895240 5.961913 17 C 5.991107 8.019427 2.306489 7.761469 7.307836 18 C 5.207076 7.343682 1.378452 6.864030 6.510032 19 C 8.227790 10.359723 6.488553 1.162767 9.069244 20 C 5.596137 7.837620 2.462670 5.394484 6.811143 21 C 6.499764 8.758623 3.732142 4.832547 7.669989 22 C 7.229037 9.479584 4.877441 3.510003 8.287618 23 C 7.167878 9.369245 5.090806 2.592461 8.130405 24 C 6.354239 8.509249 4.251786 3.512689 7.318686 25 C 5.518059 7.705793 2.870712 4.835513 6.619375 26 C 4.054986 4.392936 4.434674 11.366152 4.686272 27 C 4.436881 4.494139 5.194003 11.538952 4.815106 28 C 5.530644 5.086086 6.543593 12.854688 5.677277 29 C 6.223361 5.561150 7.216237 13.942408 6.358499 30 C 5.958091 5.475224 6.695391 13.809965 6.260968 31 C 4.942631 4.912750 5.369342 12.587755 5.475561 32 H 2.100226 2.150186 6.322116 9.609716 1.081661 33 H 3.233278 2.147509 6.161333 12.277500 3.145338 34 H 3.209970 4.980007 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857948 8.908125 3.349940 7.715724 8.158528 37 H 6.858439 9.077642 4.072215 5.636127 8.055299 38 H 8.055202 10.287849 5.836286 3.489895 9.081684 39 H 6.624992 8.659583 4.892237 3.495314 7.467103 40 H 5.117314 7.194098 2.523077 5.650477 6.195227 41 H 4.219175 4.538851 4.937980 10.732929 4.603424 42 H 7.173543 6.291082 8.289605 14.944957 7.188430 43 H 6.753642 6.154182 7.454869 14.720713 7.032654 44 H 3.256411 3.964567 4.097184 10.995526 4.117109 45 H 2.506689 4.183898 2.765154 9.239665 3.738894 46 H 5.634496 6.952883 2.992054 9.638429 6.658671 47 H 6.632909 7.925448 3.468262 10.536383 7.740584 48 H 6.093633 6.953549 4.180966 11.328252 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664432 4.388021 4.275554 3.671817 4.348053 19 C 10.364843 8.981353 8.941569 8.924031 9.262674 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362467 6.411688 6.534262 6.147633 6.770245 22 C 9.241435 7.494047 7.602559 7.346153 7.885110 23 C 9.245742 7.690042 7.640430 7.546369 7.933469 24 C 8.361123 6.846784 6.609623 6.600960 6.870147 25 C 7.384982 5.646642 5.353182 5.238646 5.560283 26 C 3.315801 2.517401 1.524938 2.537701 2.999464 27 C 3.722366 3.583840 2.533580 3.623593 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660694 29 C 4.718086 5.085876 4.353233 5.125937 5.099411 30 C 4.397961 4.398237 3.851348 4.424174 4.640329 31 C 3.703087 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581321 4.878675 5.915728 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127586 5.746483 5.879531 4.951717 5.673785 37 H 8.603167 6.560208 6.823123 6.313143 7.049166 38 H 10.077577 8.354355 8.563926 8.277703 8.864932 39 H 8.611825 7.306299 6.952695 7.077457 7.211571 40 H 6.836947 5.159957 4.636928 4.613520 4.786610 41 H 3.993238 3.821020 2.723372 3.863664 3.820092 42 H 5.551339 6.133884 5.437069 6.177025 6.063773 43 H 5.053273 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741472 7.896107 7.011011 8.851144 7.099590 33 H 5.736691 7.635853 7.223044 11.285539 8.081088 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408406 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640837 9.878353 44 H 3.392248 5.150905 5.019928 9.901024 6.141742 45 H 2.548463 3.918953 3.537077 8.146966 4.487901 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691465 4.483705 4.393809 9.427065 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334805 11.445418 11.470922 10.378062 9.144921 31 C 8.979955 10.114075 10.200401 9.159574 7.895180 32 H 7.863280 8.312574 8.054135 7.301053 6.793790 33 H 9.097814 10.059922 10.117561 9.212708 8.157613 34 H 5.122242 6.015263 5.862927 4.746634 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171941 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419058 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287918 10.022107 44 H 7.104925 8.264799 8.581042 7.804138 6.566951 45 H 5.426157 6.531049 6.836349 6.118658 4.925814 46 H 6.444850 7.430749 7.308465 6.149040 4.919366 47 H 6.777239 7.931295 8.083851 7.115994 5.805098 48 H 7.833633 8.935939 8.936118 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657092 6.495060 7.264928 7.268812 33 H 3.143997 3.636064 4.050602 4.069362 3.624408 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343106 9.152543 10.522688 11.167983 10.523673 38 H 10.065122 10.645787 12.031856 12.861334 12.395028 39 H 8.165857 8.204617 9.489122 10.621763 10.600061 40 H 5.909446 6.141768 7.481198 8.488843 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918410 4.974904 4.042821 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127975 4.160726 0.000000 34 H 4.436905 4.969698 4.928084 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853701 8.695369 8.562220 5.242912 5.204745 37 H 9.145809 8.313551 9.276313 5.649050 6.816201 38 H 11.047820 9.062178 10.901347 7.037911 8.943673 39 H 9.458319 7.363575 9.485128 5.033722 8.086498 40 H 7.138349 6.440906 7.567572 2.774447 5.629781 41 H 3.369232 5.303943 4.179167 3.168277 4.521699 42 H 3.390745 8.052895 4.836585 6.932971 6.062351 43 H 2.135914 8.060539 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016617 46 H 4.248950 7.402227 6.237021 2.666755 3.062500 47 H 4.430937 8.585878 6.843245 3.901288 2.516596 48 H 3.068134 7.892715 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.358999 5.454652 42 H 11.094028 12.251229 13.933186 11.597895 9.507645 43 H 9.722777 11.168854 13.144513 11.562292 9.247844 44 H 6.042590 7.113404 9.072101 8.320248 6.123786 45 H 4.824918 5.522143 7.348647 6.693041 4.614305 46 H 5.813765 6.882156 8.457146 6.374394 4.037645 47 H 5.373990 6.966364 8.862337 7.533047 5.145564 48 H 6.703998 8.113987 9.926098 8.087171 5.701094 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974717 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717690266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000009 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3521 3443. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000146 -0.000000767 -0.000000628 2 9 0.000000045 -0.000000019 -0.000000064 3 9 0.000000815 0.000001216 0.000000458 4 8 0.000000223 0.000000273 0.000000099 5 7 -0.000000443 0.000000357 0.000000494 6 7 -0.000000461 0.000000110 0.000000761 7 7 -0.000000695 0.000000633 0.000001114 8 7 0.000000002 -0.000000318 -0.000000327 9 7 -0.000000348 -0.000000388 -0.000000108 10 6 -0.000000616 0.000000447 0.000000863 11 6 -0.000000407 0.000000302 0.000000697 12 6 -0.000000276 -0.000000099 0.000000218 13 6 0.000000064 0.000000249 0.000000032 14 6 0.000000207 -0.000000154 -0.000000316 15 6 0.000000598 0.000000006 -0.000000501 16 6 0.000000105 -0.000000374 -0.000000428 17 6 -0.000000196 -0.000000837 -0.000000650 18 6 -0.000000131 -0.000000595 -0.000000357 19 6 -0.000000072 -0.000000585 0.000000063 20 6 -0.000000182 -0.000000536 -0.000000320 21 6 -0.000000430 -0.000000736 -0.000000546 22 6 -0.000000557 -0.000000696 -0.000000287 23 6 -0.000000351 -0.000000413 -0.000000257 24 6 -0.000000041 -0.000000190 -0.000000380 25 6 -0.000000065 -0.000000240 -0.000000239 26 6 0.000000289 0.000000369 0.000000132 27 6 0.000000459 0.000000693 0.000000263 28 6 0.000000552 0.000000932 0.000000388 29 6 0.000000572 0.000000837 0.000000292 30 6 0.000000379 0.000000513 0.000000177 31 6 0.000000220 0.000000332 0.000000088 32 1 -0.000000714 0.000000535 0.000001145 33 1 -0.000000377 0.000000398 0.000000746 34 1 0.000000112 0.000000111 0.000000040 35 1 0.000000135 -0.000000256 -0.000000365 36 1 -0.000000302 -0.000001100 -0.000000747 37 1 -0.000000519 -0.000001003 -0.000000491 38 1 -0.000000585 -0.000000954 -0.000000324 39 1 0.000000140 -0.000000029 -0.000000060 40 1 0.000000167 -0.000000062 -0.000000192 41 1 0.000000495 0.000000768 0.000000300 42 1 0.000000683 0.000001017 0.000000377 43 1 0.000000334 0.000000443 0.000000137 44 1 -0.000000340 -0.000000131 0.000000177 45 1 -0.000000410 -0.000000197 0.000000184 46 1 0.000000673 0.000000139 -0.000000454 47 1 0.000000672 -0.000000173 -0.000000750 48 1 0.000000721 0.000000171 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000484 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 0.000000044 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.59D-11 DEPred=-7.38D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.95197321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 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0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000033 0.000004 NO Predicted change in Energy=-1.734932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962497 7.976573 6.690079 2 9 0 -2.017280 10.804794 2.789885 3 9 0 2.371026 9.380290 -0.060152 4 8 0 1.086117 8.435275 4.457244 5 7 0 1.114027 11.201022 5.099612 6 7 0 2.097944 10.929555 5.983431 7 7 0 2.721403 12.601930 4.591109 8 7 0 -0.484286 7.381150 6.490647 9 7 0 3.759681 4.203426 11.983763 10 6 0 3.035308 11.794296 5.636909 11 6 0 1.504523 12.195409 4.278950 12 6 0 -0.112851 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348767 8.336824 4.372330 15 6 0 -1.355671 7.109363 3.451678 16 6 0 -1.468504 7.891448 5.803966 17 6 0 -2.181125 7.280786 8.049671 18 6 0 -0.860603 7.035205 7.770817 19 6 0 2.978823 4.687692 11.271179 20 6 0 0.126612 6.441835 8.683643 21 6 0 -0.106609 6.377082 10.065288 22 6 0 0.822436 5.801275 10.916240 23 6 0 2.016667 5.281559 10.396189 24 6 0 2.265141 5.349536 9.018671 25 6 0 1.326781 5.924714 8.175829 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176794 9.302227 1.959867 28 6 0 1.284520 9.731909 0.645658 29 6 0 0.311477 10.509843 0.036801 30 6 0 -0.808046 10.865454 0.782488 31 6 0 -0.913193 10.435047 2.095241 32 1 0 3.978287 11.847493 6.164121 33 1 0 0.877788 12.587147 3.489900 34 1 0 0.930485 8.013150 5.323460 35 1 0 -2.212014 8.965295 4.135443 36 1 0 -2.731213 7.072885 8.956085 37 1 0 -1.014755 6.796961 10.485668 38 1 0 0.635317 5.758330 11.983836 39 1 0 3.189800 4.949169 8.616817 40 1 0 1.514900 5.971638 7.109105 41 1 0 1.957091 8.698104 2.405431 42 1 0 0.430835 10.827311 -0.992941 43 1 0 -1.601443 11.471643 0.359179 44 1 0 -0.937912 11.093208 4.816803 45 1 0 -0.267785 10.114796 6.135104 46 1 0 -0.468119 6.498714 3.631736 47 1 0 -2.243964 6.499155 3.635054 48 1 0 -1.360418 7.415286 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909561 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646206 4.245678 4.790711 0.000000 5 N 5.435504 3.911128 5.614114 2.839502 0.000000 6 N 5.901485 5.210506 6.244973 3.094265 1.350156 7 N 7.622751 5.378589 5.668858 4.478068 2.191980 8 N 2.556528 5.269445 7.420400 2.777061 4.368181 9 N 9.351331 12.707428 13.182722 9.039080 10.166482 10 C 7.187339 5.883308 6.222958 4.058815 2.081342 11 C 6.600484 4.068688 5.244381 3.787540 1.347137 12 C 4.086368 3.019577 5.827838 2.423105 1.444258 13 C 4.035694 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879845 2.438353 3.846807 15 C 3.717685 3.812075 5.601636 2.954917 5.055370 16 C 1.739097 4.227698 7.165649 2.938621 4.256625 17 C 1.715562 6.333312 9.534109 4.991317 5.910087 18 C 2.544037 6.352747 8.790161 4.090193 5.328088 19 C 8.191612 11.589320 12.279615 8.003525 9.164560 20 C 3.984007 7.639900 9.493465 4.770419 6.039050 21 C 4.701756 8.728505 10.848155 6.091708 7.029814 22 C 6.076025 9.956749 11.648548 6.980409 7.942006 23 C 6.766862 10.229111 11.236558 6.788439 7.994281 24 C 6.296972 9.321843 9.933943 5.631917 7.136103 25 C 4.981515 8.000396 8.992377 4.493185 6.111285 26 C 5.262790 2.376571 3.625742 2.356062 3.029705 27 C 6.423861 3.626120 2.347927 2.645131 3.669789 28 C 7.592982 4.080524 1.342497 4.030982 4.693087 29 C 7.835973 3.617952 2.350964 4.944110 5.172414 30 C 6.920038 2.344263 3.608636 4.795567 4.737566 31 C 5.599668 1.355821 4.067471 3.684480 3.704401 32 H 7.964618 6.958413 6.885634 4.787621 3.123314 33 H 6.800465 3.471055 5.011643 4.268161 2.137364 34 H 4.126050 4.785562 5.738250 0.976084 3.200988 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450496 7.242850 10.613647 6.055385 6.833723 37 H 4.426249 8.734579 11.373277 6.590874 7.275786 38 H 6.774122 10.818125 12.696020 8.001177 8.788891 39 H 7.122378 9.764998 9.777271 5.820693 7.467612 40 H 4.923660 7.381827 7.984367 3.644960 5.616513 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869623 4.505945 2.593898 5.987967 6.142118 43 H 7.358551 2.554592 4.508891 5.765124 5.469801 44 H 4.161913 2.314436 6.137414 3.360147 2.074141 45 H 3.484461 3.837619 6.773774 2.732957 2.039984 46 H 4.214196 4.653057 5.476701 2.616750 5.173929 47 H 3.468750 4.393657 6.576748 3.938781 5.960585 48 H 4.611254 3.474216 4.883682 3.353689 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417732 6.414143 0.000000 9 N 9.165487 11.236735 7.634363 0.000000 10 C 1.321554 1.358126 5.708964 9.921117 0.000000 11 C 2.204493 1.320416 5.658980 11.327915 2.085245 12 C 2.429163 3.602034 3.377890 10.060030 3.468596 13 C 3.304726 4.413365 2.976946 10.026390 4.294692 14 C 4.604098 5.899600 2.479498 10.055601 5.724805 15 C 5.738562 6.934632 3.173092 10.363771 6.782664 16 C 4.688480 6.419889 1.304078 8.895240 5.961917 17 C 5.991101 8.019414 2.306489 7.761468 7.307829 18 C 5.207083 7.343687 1.378451 6.864030 6.510041 19 C 8.227824 10.359766 6.488553 1.162767 9.069289 20 C 5.596153 7.837637 2.462670 5.394483 6.811163 21 C 6.499740 8.758597 3.732138 4.832547 7.669967 22 C 7.229024 9.479571 4.877438 3.510004 8.287608 23 C 7.167908 9.369282 5.090806 2.592462 8.130444 24 C 6.354310 8.509330 4.251788 3.512689 7.318771 25 C 5.518128 7.705868 2.870716 4.835513 6.619454 26 C 4.054975 4.392933 4.434675 11.366157 4.686262 27 C 4.436866 4.494139 5.194005 11.538958 4.815093 28 C 5.530627 5.086082 6.543595 12.854694 5.677261 29 C 6.223346 5.561141 7.216238 13.942413 6.358482 30 C 5.958078 5.475212 6.695392 13.809971 6.260953 31 C 4.942621 4.912741 5.369343 12.587760 5.475549 32 H 2.100226 2.150186 6.322136 9.609775 1.081661 33 H 3.233278 2.147509 6.161342 12.277531 3.145338 34 H 3.209975 4.980023 1.939929 8.177895 4.338848 35 H 5.084202 6.145840 3.322882 10.951377 6.147523 36 H 6.857939 8.908107 3.349940 7.715720 8.158518 37 H 6.858379 9.077575 4.072207 5.636128 8.055236 38 H 8.055167 10.287810 5.836282 3.489896 9.081648 39 H 6.625096 8.659704 4.892243 3.495313 7.467228 40 H 5.117424 7.194215 2.523085 5.650477 6.195350 41 H 4.219158 4.538856 4.937983 10.732934 4.603413 42 H 7.173526 6.291072 8.289606 14.944962 7.188411 43 H 6.753631 6.154167 7.454869 14.720719 7.032639 44 H 3.256413 3.964564 4.097183 10.995535 4.117108 45 H 2.506693 4.183898 2.765159 9.239674 3.738896 46 H 5.634492 6.952890 2.992043 9.638412 6.658672 47 H 6.632909 7.925450 3.468254 10.536368 7.740585 48 H 6.093626 6.953549 4.180959 11.328239 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381313 1.554404 0.000000 14 C 4.799861 2.546127 1.566521 0.000000 15 C 5.893467 3.919559 2.562852 1.534375 0.000000 16 C 5.448728 2.969393 2.523559 1.504088 2.481461 17 C 7.208041 4.788173 4.820240 3.915466 4.674644 18 C 6.664432 4.388015 4.275552 3.671816 4.348051 19 C 10.364875 8.981363 8.941574 8.924030 9.262663 20 C 7.375878 5.370804 5.290337 4.935094 5.478705 21 C 8.362439 6.411660 6.534246 6.147627 6.770246 22 C 9.241418 7.494027 7.602547 7.346148 7.885108 23 C 9.245768 7.690049 7.640434 7.546368 7.933458 24 C 8.361188 6.846818 6.609644 6.600962 6.870129 25 C 7.385044 5.646678 5.353204 5.238649 5.560265 26 C 3.315802 2.517401 1.524938 2.537702 2.999467 27 C 3.722372 3.583840 2.533580 3.623594 3.667088 28 C 4.395230 4.725832 3.809248 4.771639 4.660698 29 C 4.718085 5.085876 4.353233 5.125937 5.099415 30 C 4.397955 4.398237 3.851348 4.424174 4.640333 31 C 3.703082 3.113825 2.564708 3.126883 3.618824 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581328 4.878676 5.915735 34 H 4.348771 2.649795 1.923949 2.490864 3.089807 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127564 5.746464 5.879524 4.951718 5.673794 37 H 8.603101 6.560153 6.823091 6.313133 7.049172 38 H 10.077538 8.354320 8.563906 8.277696 8.864933 39 H 8.611925 7.306354 6.952728 7.077462 7.211547 40 H 6.837047 5.160021 4.636970 4.613527 4.786582 41 H 3.993249 3.821019 2.723372 3.863665 3.820094 42 H 5.551337 6.133884 5.437069 6.177025 6.063776 43 H 5.053263 5.079350 4.700523 5.098658 5.352891 44 H 2.733061 1.091520 2.188688 2.822058 4.231916 45 H 3.303836 1.091504 2.178040 2.727101 4.173356 46 H 6.063211 4.221516 2.782766 2.168563 1.092273 47 H 6.849311 4.714168 3.515363 2.173011 1.093181 48 H 5.880300 4.242538 2.829615 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723021 3.030348 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424660 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943477 3.764159 2.453808 2.424596 25 C 4.160216 3.763011 2.486338 3.720303 1.402033 26 C 3.865426 6.248509 5.761992 10.309398 6.772738 27 C 4.874935 7.242068 6.561822 10.547121 7.381998 28 C 6.129810 8.534524 7.914648 11.883454 8.762108 29 C 6.579097 8.991439 8.559316 12.931490 9.557758 30 C 5.873343 8.218707 7.969336 12.748245 9.103310 31 C 4.531326 6.856549 6.616181 11.505552 7.773930 32 H 6.741479 7.896105 7.011023 8.851199 7.099615 33 H 5.736687 7.635832 7.223040 11.285567 8.081095 34 H 2.449662 4.201273 3.186523 7.115456 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607066 2.939322 37 H 4.829298 2.743826 2.729641 4.584180 2.162435 38 H 6.867827 5.072264 4.649486 2.673232 3.408406 39 H 6.186189 5.882595 4.633901 2.675540 3.408173 40 H 3.780179 4.032261 2.685526 4.595046 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949760 10.628322 43 H 6.517759 8.777414 8.669672 13.640842 9.878353 44 H 3.392239 5.150881 5.019917 9.901031 6.141737 45 H 2.548461 3.918935 3.537071 8.146974 4.487900 46 H 2.767501 4.802518 4.192119 8.574514 5.087112 47 H 2.691467 4.483719 4.393810 9.427051 5.577738 48 H 3.436176 5.707924 5.404757 10.243018 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043722 9.087557 9.047084 7.940004 6.727513 27 C 8.712143 9.622830 9.383106 8.163025 7.075894 28 C 10.095520 11.006737 10.743114 9.501271 8.438009 29 C 10.854726 11.865660 11.728578 10.541326 9.396703 30 C 10.334790 11.445406 11.470926 10.378080 9.144939 31 C 8.979940 10.114064 10.200405 9.159591 7.895198 32 H 7.863261 8.312568 8.054182 7.301149 6.793878 33 H 9.097784 10.059903 10.117583 9.212766 8.157668 34 H 5.122227 6.015252 5.862931 4.746654 3.557334 35 H 6.804017 8.074536 8.405271 7.547486 6.171947 36 H 2.933091 4.252955 5.274951 5.285584 4.288871 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873852 39 H 3.873412 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265555 9.061618 8.690715 7.419079 6.433232 42 H 11.932218 12.932246 12.766460 11.558680 10.435733 43 H 11.063347 12.226194 12.334887 11.287935 10.022123 44 H 7.104893 8.264776 8.581046 7.804166 6.566980 45 H 5.426125 6.531027 6.836354 6.118690 4.925849 46 H 6.444849 7.430744 7.308451 6.149015 4.919342 47 H 6.777248 7.931300 8.083839 7.115966 5.805070 48 H 7.833632 8.935935 8.936107 7.821995 6.540056 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661078 5.657074 6.495037 7.264906 7.268794 33 H 3.144007 3.636083 4.050621 4.069373 3.624410 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302303 8.318025 9.605192 10.031165 9.213568 37 H 8.343076 9.152514 10.522660 11.167954 10.523643 38 H 10.065102 10.645767 12.031836 12.861314 12.395008 39 H 8.165890 8.204651 9.489155 10.621795 10.600091 40 H 5.909484 6.141807 7.481234 8.488876 8.328962 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492179 5.717540 6.138478 5.431931 46 H 3.323533 3.655211 4.737293 5.442470 5.225149 47 H 4.009437 4.729170 5.642462 5.963499 5.409580 48 H 2.667163 3.192813 3.930584 4.238962 3.851458 31 32 33 34 35 31 C 0.000000 32 H 6.517466 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969708 4.928100 0.000000 35 H 2.830111 7.123372 4.804312 3.491885 0.000000 36 H 7.853694 8.695363 8.562193 5.242909 5.204746 37 H 9.145778 8.313490 9.276246 5.649023 6.816191 38 H 11.047800 9.062144 10.901306 7.037894 8.943668 39 H 9.458349 7.363716 9.485219 5.033755 8.086506 40 H 7.138382 6.441037 7.567663 2.774499 5.629790 41 H 3.369232 5.303927 4.179190 3.168276 4.521699 42 H 3.390745 8.052871 4.836596 6.932970 6.062349 43 H 2.135914 8.060521 4.146366 6.558652 4.573264 44 H 2.800123 5.152983 2.699869 3.637907 2.572081 45 H 4.103609 4.586089 3.797626 2.551770 3.016624 46 H 4.248956 7.402225 6.237034 2.666747 3.062500 47 H 4.430939 8.585878 6.843248 3.901284 2.516595 48 H 3.068138 7.892707 5.739321 3.759887 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315596 0.000000 38 H 4.714749 2.458861 0.000000 39 H 6.299498 4.958349 4.303132 0.000000 40 H 4.759575 4.299010 4.958041 2.474658 0.000000 41 H 8.217822 8.816827 10.106196 7.359035 5.454695 42 H 11.094025 12.251201 13.933167 11.597927 9.507677 43 H 9.722770 11.168824 13.144493 11.562321 9.247873 44 H 6.042564 7.113345 9.072064 8.320297 6.123840 45 H 4.824897 5.522083 7.348609 6.693093 4.614369 46 H 5.813774 6.882161 8.457146 6.374363 4.037607 47 H 5.374007 6.966387 8.862349 7.533008 5.145518 48 H 6.704007 8.113990 9.926097 8.087149 5.701070 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522599 0.000000 45 H 4.568101 7.197553 6.081200 1.773212 0.000000 46 H 3.496109 6.397852 6.060039 4.768067 4.402616 47 H 4.898592 6.877923 5.989142 4.920124 4.819584 48 H 3.556894 5.136205 4.548399 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715713254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 0.000011 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2795 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 -0.000000785 -0.000000672 2 9 0.000000050 0.000000009 -0.000000030 3 9 0.000000744 0.000001229 0.000000505 4 8 0.000000126 0.000000333 0.000000132 5 7 -0.000000283 0.000000043 0.000000651 6 7 -0.000000640 0.000000332 0.000000544 7 7 -0.000000453 0.000000478 0.000000918 8 7 0.000000052 -0.000000318 -0.000000239 9 7 -0.000000325 -0.000000417 -0.000000074 10 6 -0.000000627 0.000000473 0.000001123 11 6 -0.000000590 0.000000501 0.000000794 12 6 -0.000000295 0.000000124 0.000000245 13 6 0.000000148 -0.000000083 0.000000027 14 6 0.000000232 -0.000000111 -0.000000318 15 6 0.000000576 0.000000022 -0.000000517 16 6 -0.000000016 -0.000000368 -0.000000376 17 6 -0.000000186 -0.000000887 -0.000000579 18 6 -0.000000089 -0.000000543 -0.000000533 19 6 -0.000000441 -0.000000319 -0.000000278 20 6 -0.000000161 -0.000000537 -0.000000443 21 6 -0.000000351 -0.000000858 -0.000000297 22 6 -0.000000411 -0.000000782 -0.000000359 23 6 -0.000000198 -0.000000498 -0.000000263 24 6 -0.000000015 -0.000000225 -0.000000008 25 6 0.000000008 -0.000000211 -0.000000212 26 6 0.000000235 0.000000395 0.000000124 27 6 0.000000447 0.000000700 0.000000270 28 6 0.000000669 0.000000897 0.000000295 29 6 0.000000555 0.000000839 0.000000326 30 6 0.000000360 0.000000537 0.000000172 31 6 0.000000237 0.000000257 0.000000080 32 1 -0.000000689 0.000000548 0.000001137 33 1 -0.000000391 0.000000402 0.000000723 34 1 0.000000112 0.000000149 -0.000000012 35 1 0.000000163 -0.000000239 -0.000000358 36 1 -0.000000391 -0.000001071 -0.000000747 37 1 -0.000000564 -0.000001050 -0.000000488 38 1 -0.000000628 -0.000000969 -0.000000415 39 1 0.000000076 0.000000056 -0.000000079 40 1 0.000000202 -0.000000046 -0.000000184 41 1 0.000000473 0.000000759 0.000000303 42 1 0.000000680 0.000001026 0.000000367 43 1 0.000000346 0.000000450 0.000000116 44 1 -0.000000359 -0.000000134 0.000000205 45 1 -0.000000380 -0.000000235 0.000000089 46 1 0.000000674 0.000000139 -0.000000444 47 1 0.000000677 -0.000000182 -0.000000755 48 1 0.000000709 0.000000171 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000040 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= 6.82D-12 DEPred=-1.73D-11 R=-3.93D-01 Trust test=-3.93D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.60618020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 -0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.625889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976559 6.690076 2 9 0 -2.017277 10.804806 2.789888 3 9 0 2.371012 9.380272 -0.060160 4 8 0 1.086111 8.435271 4.457241 5 7 0 1.114041 11.201012 5.099612 6 7 0 2.097947 10.929544 5.983442 7 7 0 2.721436 12.601897 4.591108 8 7 0 -0.484288 7.381160 6.490650 9 7 0 3.759693 4.203456 11.983765 10 6 0 3.035324 11.794272 5.636920 11 6 0 1.504554 12.195388 4.278945 12 6 0 -0.112845 10.439033 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336832 4.372333 15 6 0 -1.355690 7.109373 3.451679 16 6 0 -1.468508 7.891453 5.803969 17 6 0 -2.181132 7.280771 8.049667 18 6 0 -0.860607 7.035204 7.770817 19 6 0 2.978833 4.687716 11.271181 20 6 0 0.126610 6.441838 8.683644 21 6 0 -0.106633 6.377037 10.065283 22 6 0 0.822416 5.801236 10.916235 23 6 0 2.016673 5.281576 10.396190 24 6 0 2.265170 5.349601 9.018679 25 6 0 1.326806 5.924771 8.175837 26 6 0 0.059175 9.650888 2.719800 27 6 0 1.176785 9.302219 1.959863 28 6 0 1.284510 9.731898 0.645653 29 6 0 0.311470 10.509839 0.036798 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913195 10.435051 2.095241 32 1 0 3.978299 11.847464 6.164139 33 1 0 0.877829 12.587125 3.489886 34 1 0 0.930479 8.013150 5.323459 35 1 0 -2.212017 8.965309 4.135451 36 1 0 -2.731223 7.072864 8.956078 37 1 0 -1.014802 6.796870 10.485659 38 1 0 0.635278 5.758253 11.983826 39 1 0 3.189850 4.949276 8.616830 40 1 0 1.514943 5.971731 7.109118 41 1 0 1.957079 8.698090 2.405425 42 1 0 0.430827 10.827305 -0.992945 43 1 0 -1.601443 11.471650 0.359180 44 1 0 -0.937900 11.093218 4.816799 45 1 0 -0.267783 10.114800 6.135102 46 1 0 -0.468140 6.498720 3.631730 47 1 0 -2.243984 6.499169 3.635059 48 1 0 -1.360441 7.415298 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435522 3.911133 5.614118 2.839498 0.000000 6 N 5.901494 5.210510 6.244993 3.094269 1.350156 7 N 7.622770 5.378600 5.668859 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368171 9 N 9.351332 12.707423 13.182717 9.039075 10.166457 10 C 7.187352 5.883316 6.222976 4.058813 2.081342 11 C 6.600507 4.068698 5.244374 3.787528 1.347138 12 C 4.086388 3.019576 5.827838 2.423105 1.444259 13 C 4.035701 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717672 3.812072 5.601634 2.954920 5.055370 16 C 1.739097 4.227701 7.165648 2.938621 4.256625 17 C 1.715562 6.333321 9.534108 4.991320 5.910100 18 C 2.544038 6.352751 8.790160 4.090194 5.328088 19 C 8.191613 11.589316 12.279610 8.003520 9.164537 20 C 3.984007 7.639902 9.493463 4.770418 6.039042 21 C 4.701755 8.728521 10.848168 6.091723 7.029841 22 C 6.076025 9.956761 11.648558 6.980421 7.942023 23 C 6.766863 10.229109 11.236554 6.788435 7.994261 24 C 6.296975 9.321827 9.933924 5.631896 7.136049 25 C 4.981517 8.000380 8.992358 4.493161 6.111231 26 C 5.262796 2.376571 3.625742 2.356062 3.029709 27 C 6.423863 3.626120 2.347927 2.645131 3.669793 28 C 7.592984 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599676 1.355821 4.067471 3.684480 3.704406 32 H 7.964627 6.958422 6.885659 4.787621 3.123314 33 H 6.800493 3.471066 5.011619 4.268144 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242859 10.613646 6.055388 6.833739 37 H 4.426247 8.734609 11.373302 6.590904 7.275846 38 H 6.774121 10.818144 12.696039 8.001197 8.788927 39 H 7.122380 9.764971 9.777238 5.820658 7.467530 40 H 4.923665 7.381798 7.984332 3.644911 5.616424 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869626 4.505945 2.593898 5.987967 6.142124 43 H 7.358560 2.554592 4.508891 5.765124 5.469807 44 H 4.161941 2.314434 6.137411 3.360147 2.074142 45 H 3.484480 3.837615 6.773776 2.732959 2.039983 46 H 4.214184 4.653053 5.476694 2.616752 5.173928 47 H 3.468729 4.393656 6.576746 3.938782 5.960585 48 H 4.611242 3.474211 4.883682 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417718 6.414127 0.000000 9 N 9.165454 11.236689 7.634363 0.000000 10 C 1.321554 1.358127 5.708947 9.921071 0.000000 11 C 2.204493 1.320416 5.658969 11.327882 2.085245 12 C 2.429163 3.602034 3.377887 10.060019 3.468596 13 C 3.304730 4.413363 2.976944 10.026385 4.294694 14 C 4.604097 5.899598 2.479499 10.055603 5.724804 15 C 5.738566 6.934629 3.173099 10.363783 6.782666 16 C 4.688476 6.419887 1.304078 8.895240 5.961912 17 C 5.991106 8.019426 2.306489 7.761469 7.307835 18 C 5.207076 7.343682 1.378451 6.864030 6.510032 19 C 8.227792 10.359725 6.488553 1.162767 9.069246 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499763 8.758622 3.732142 4.832547 7.669988 22 C 7.229036 9.479583 4.877441 3.510003 8.287617 23 C 7.167880 9.369247 5.090806 2.592462 8.130407 24 C 6.354243 8.509252 4.251786 3.512689 7.318690 25 C 5.518062 7.705796 2.870712 4.835513 6.619378 26 C 4.054986 4.392936 4.434674 11.366152 4.686272 27 C 4.436882 4.494139 5.194003 11.538953 4.815106 28 C 5.530645 5.086086 6.543594 12.854688 5.677278 29 C 6.223362 5.561150 7.216237 13.942408 6.358499 30 C 5.958091 5.475224 6.695392 13.809966 6.260968 31 C 4.942631 4.912750 5.369342 12.587755 5.475561 32 H 2.100226 2.150186 6.322117 9.609719 1.081661 33 H 3.233278 2.147509 6.161333 12.277501 3.145338 34 H 3.209971 4.980007 1.939926 8.177891 4.338838 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857947 8.908124 3.349940 7.715724 8.158527 37 H 6.858437 9.077640 4.072215 5.636127 8.055297 38 H 8.055201 10.287847 5.836286 3.489895 9.081682 39 H 6.624997 8.659588 4.892238 3.495314 7.467108 40 H 5.117319 7.194102 2.523077 5.650477 6.195232 41 H 4.219175 4.538851 4.937980 10.732929 4.603424 42 H 7.173543 6.291082 8.289605 14.944957 7.188431 43 H 6.753642 6.154182 7.454869 14.720714 7.032654 44 H 3.256411 3.964567 4.097184 10.995527 4.117109 45 H 2.506689 4.183898 2.765154 9.239666 3.738894 46 H 5.634497 6.952883 2.992054 9.638428 6.658672 47 H 6.632910 7.925448 3.468262 10.536382 7.740584 48 H 6.093634 6.953549 4.180965 11.328252 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208058 4.788189 4.820246 3.915466 4.674637 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364845 8.981354 8.941569 8.924031 9.262674 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362466 6.411687 6.534262 6.147633 6.770245 22 C 9.241435 7.494047 7.602558 7.346153 7.885110 23 C 9.245743 7.690042 7.640430 7.546369 7.933468 24 C 8.361126 6.846786 6.609625 6.600960 6.870147 25 C 7.384985 5.646644 5.353183 5.238646 5.560282 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623594 3.667085 28 C 4.395226 4.725833 3.809248 4.771639 4.660695 29 C 4.718086 5.085876 4.353233 5.125937 5.099412 30 C 4.397961 4.398237 3.851348 4.424174 4.640330 31 C 3.703087 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626674 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915728 34 H 4.348757 2.649793 1.923948 2.490864 3.089812 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127585 5.746482 5.879530 4.951717 5.673785 37 H 8.603165 6.560206 6.823122 6.313143 7.049166 38 H 10.077576 8.354354 8.563926 8.277702 8.864932 39 H 8.611830 7.306302 6.952697 7.077457 7.211570 40 H 6.836951 5.159960 4.636930 4.613521 4.786609 41 H 3.993238 3.821020 2.723372 3.863664 3.820093 42 H 5.551338 6.133884 5.437069 6.177025 6.063773 43 H 5.053273 5.079349 4.700523 5.098659 5.352888 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802028 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579098 8.991442 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741472 7.896106 7.011011 8.851147 7.099591 33 H 5.736690 7.635853 7.223044 11.285541 8.081089 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607070 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669675 13.640838 9.878354 44 H 3.392248 5.150904 5.019927 9.901025 6.141742 45 H 2.548462 3.918952 3.537077 8.146967 4.487901 46 H 2.767501 4.802512 4.192122 8.574530 5.087120 47 H 2.691466 4.483706 4.393809 9.427064 5.577743 48 H 3.436175 5.707917 5.404758 10.243030 6.527610 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043737 9.087569 9.047080 7.939985 6.727494 27 C 8.712157 9.622841 9.383102 8.163006 7.075874 28 C 10.095534 11.006748 10.743110 9.501253 8.437990 29 C 10.854740 11.865671 11.728575 10.541309 9.396686 30 C 10.334805 11.445417 11.470923 10.378063 9.144922 31 C 8.979955 10.114075 10.200402 9.159574 7.895181 32 H 7.863279 8.312574 8.054137 7.301057 6.793793 33 H 9.097813 10.059921 10.117562 9.212710 8.157615 34 H 5.122242 6.015262 5.862927 4.746635 3.557311 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285593 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265568 9.061629 8.690711 7.419059 6.433211 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063362 12.226205 12.334884 11.287919 10.022107 44 H 7.104924 8.264799 8.581043 7.804139 6.566953 45 H 5.426156 6.531049 6.836350 6.118660 4.925816 46 H 6.444850 7.430749 7.308465 6.149039 4.919365 47 H 6.777239 7.931295 8.083850 7.115992 5.805096 48 H 7.833633 8.935939 8.936117 7.822012 6.540072 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661091 5.657092 6.495060 7.264928 7.268812 33 H 3.143997 3.636063 4.050601 4.069361 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302307 8.318028 9.605194 10.031168 9.213574 37 H 8.343105 9.152542 10.522687 11.167982 10.523672 38 H 10.065122 10.645786 12.031855 12.861333 12.395027 39 H 8.165859 8.204618 9.489124 10.621764 10.600062 40 H 5.909448 6.141769 7.481199 8.488845 8.328932 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492180 5.717541 6.138477 5.431929 46 H 3.323529 3.655205 4.737286 5.442463 5.225143 47 H 4.009435 4.729168 5.642460 5.963497 5.409579 48 H 2.667161 3.192813 3.930583 4.238959 3.851454 31 32 33 34 35 31 C 0.000000 32 H 6.517480 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969699 4.928084 0.000000 35 H 2.830113 7.123370 4.804317 3.491884 0.000000 36 H 7.853701 8.695368 8.562219 5.242912 5.204745 37 H 9.145808 8.313548 9.276311 5.649049 6.816201 38 H 11.047820 9.062176 10.901346 7.037911 8.943673 39 H 9.458321 7.363582 9.485132 5.033724 8.086498 40 H 7.138350 6.440912 7.567575 2.774449 5.629782 41 H 3.369232 5.303943 4.179166 3.168277 4.521699 42 H 3.390745 8.052895 4.836584 6.932971 6.062351 43 H 2.135914 8.060539 4.146371 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586085 3.797629 2.551770 3.016617 46 H 4.248950 7.402227 6.237021 2.666754 3.062500 47 H 4.430937 8.585878 6.843245 3.901288 2.516596 48 H 3.068134 7.892716 5.739313 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714742 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816853 10.106215 7.359000 5.454654 42 H 11.094028 12.251228 13.933186 11.597897 9.507646 43 H 9.722777 11.168854 13.144513 11.562294 9.247845 44 H 6.042589 7.113402 9.072100 8.320251 6.123789 45 H 4.824917 5.522141 7.348646 6.693044 4.614308 46 H 5.813766 6.882156 8.457146 6.374393 4.037643 47 H 5.373990 6.966365 8.862337 7.533045 5.145562 48 H 6.703998 8.113987 9.926098 8.087170 5.701093 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568103 7.197553 6.081197 1.773212 0.000000 46 H 3.496104 6.397844 6.060033 4.768068 4.402618 47 H 4.898590 6.877921 5.989141 4.920127 4.819582 48 H 3.556896 5.136202 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717400694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000017 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000185 -0.000000760 -0.000000646 2 9 0.000000055 -0.000000022 -0.000000061 3 9 0.000000825 0.000001211 0.000000448 4 8 0.000000226 0.000000253 0.000000105 5 7 -0.000000460 0.000000415 0.000000467 6 7 -0.000000427 0.000000147 0.000000750 7 7 -0.000000748 0.000000756 0.000001027 8 7 -0.000000058 -0.000000297 -0.000000331 9 7 -0.000000319 -0.000000406 -0.000000083 10 6 -0.000000632 0.000000297 0.000000952 11 6 -0.000000385 0.000000214 0.000000726 12 6 -0.000000288 -0.000000159 0.000000215 13 6 0.000000069 0.000000347 0.000000053 14 6 0.000000202 -0.000000164 -0.000000313 15 6 0.000000625 -0.000000007 -0.000000496 16 6 0.000000164 -0.000000392 -0.000000418 17 6 -0.000000176 -0.000000838 -0.000000652 18 6 -0.000000108 -0.000000601 -0.000000377 19 6 -0.000000270 -0.000000467 -0.000000115 20 6 -0.000000188 -0.000000532 -0.000000330 21 6 -0.000000408 -0.000000751 -0.000000508 22 6 -0.000000408 -0.000000765 -0.000000326 23 6 -0.000000299 -0.000000439 -0.000000188 24 6 -0.000000075 -0.000000191 -0.000000262 25 6 0.000000001 -0.000000282 -0.000000213 26 6 0.000000299 0.000000348 0.000000133 27 6 0.000000455 0.000000690 0.000000268 28 6 0.000000533 0.000000936 0.000000403 29 6 0.000000579 0.000000834 0.000000277 30 6 0.000000377 0.000000514 0.000000177 31 6 0.000000213 0.000000341 0.000000096 32 1 -0.000000699 0.000000555 0.000001137 33 1 -0.000000357 0.000000395 0.000000755 34 1 0.000000120 0.000000111 0.000000045 35 1 0.000000126 -0.000000255 -0.000000368 36 1 -0.000000306 -0.000001110 -0.000000730 37 1 -0.000000541 -0.000001002 -0.000000498 38 1 -0.000000602 -0.000000956 -0.000000369 39 1 0.000000107 0.000000007 -0.000000054 40 1 0.000000158 -0.000000040 -0.000000192 41 1 0.000000493 0.000000772 0.000000296 42 1 0.000000685 0.000001015 0.000000380 43 1 0.000000334 0.000000443 0.000000141 44 1 -0.000000334 -0.000000128 0.000000171 45 1 -0.000000412 -0.000000185 0.000000167 46 1 0.000000658 0.000000150 -0.000000459 47 1 0.000000660 -0.000000177 -0.000000748 48 1 0.000000721 0.000000174 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001211 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000030 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 4.55D-13 DEPred=-1.63D-11 R=-2.80D-02 Trust test=-2.80D-02 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.86328793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 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 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.507182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690078 2 9 0 -2.017278 10.804799 2.789886 3 9 0 2.371021 9.380283 -0.060155 4 8 0 1.086115 8.435274 4.457244 5 7 0 1.114032 11.201019 5.099611 6 7 0 2.097946 10.929553 5.983432 7 7 0 2.721412 12.601922 4.591106 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759683 4.203433 11.983764 10 6 0 3.035313 11.794290 5.636910 11 6 0 1.504532 12.195403 4.278947 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197291 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860604 7.035205 7.770817 19 6 0 2.978825 4.687698 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106617 6.377066 10.065287 22 6 0 0.822428 5.801260 10.916239 23 6 0 2.016668 5.281563 10.396190 24 6 0 2.265150 5.349557 9.018674 25 6 0 1.326790 5.924733 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978292 11.847487 6.164123 33 1 0 0.877799 12.587141 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965299 4.135446 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014771 6.796929 10.485665 38 1 0 0.635302 5.758302 11.983833 39 1 0 3.189817 4.949205 8.616822 40 1 0 1.514915 5.971670 7.109110 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471645 0.359179 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267783 10.114797 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635056 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435511 3.911128 5.614115 2.839501 0.000000 6 N 5.901489 5.210506 6.244978 3.094266 1.350156 7 N 7.622757 5.378590 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707427 13.182721 9.039078 10.166476 10 C 7.187345 5.883309 6.222962 4.058815 2.081342 11 C 6.600492 4.068689 5.244378 3.787537 1.347137 12 C 4.086374 3.019577 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846806 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910092 18 C 2.544038 6.352748 8.790161 4.090193 5.328090 19 C 8.191612 11.589319 12.279614 8.003524 9.164555 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728511 10.848160 6.091714 7.029826 22 C 6.076025 9.956753 11.648552 6.980414 7.942014 23 C 6.766862 10.229111 11.236557 6.788438 7.994277 24 C 6.296973 9.321837 9.933937 5.631911 7.136087 25 C 4.981516 8.000391 8.992371 4.493177 6.111268 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964623 6.958415 6.885640 4.787621 3.123314 33 H 6.800474 3.471056 5.011636 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833729 37 H 4.426248 8.734589 11.373286 6.590885 7.275809 38 H 6.774122 10.818132 12.696027 8.001185 8.788906 39 H 7.122378 9.764989 9.777260 5.820681 7.467586 40 H 4.923662 7.381817 7.984355 3.644943 5.616484 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161921 2.314436 6.137414 3.360147 2.074141 45 H 3.484468 3.837619 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616751 5.173929 47 H 3.468743 4.393657 6.576747 3.938781 5.960585 48 H 4.611250 3.474215 4.883682 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414140 0.000000 9 N 9.165480 11.236725 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921107 0.000000 11 C 2.204493 1.320416 5.658977 11.327908 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782665 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991105 8.019420 2.306489 7.761468 7.307833 18 C 5.207083 7.343687 1.378451 6.864030 6.510041 19 C 8.227817 10.359758 6.488553 1.162767 9.069280 20 C 5.596151 7.837635 2.462669 5.394483 6.811160 21 C 6.499752 8.758609 3.732139 4.832547 7.669979 22 C 7.229032 9.479580 4.877439 3.510004 8.287616 23 C 7.167902 9.369275 5.090806 2.592462 8.130436 24 C 6.354290 8.509308 4.251787 3.512689 7.318748 25 C 5.518109 7.705847 2.870714 4.835513 6.619432 26 C 4.054977 4.392933 4.434675 11.366156 4.686264 27 C 4.436869 4.494138 5.194004 11.538957 4.815096 28 C 5.530631 5.086083 6.543594 12.854692 5.677265 29 C 6.223349 5.561142 7.216237 13.942412 6.358485 30 C 5.958081 5.475214 6.695392 13.809970 6.260956 31 C 4.942623 4.912742 5.369343 12.587759 5.475551 32 H 2.100226 2.150186 6.322132 9.609764 1.081661 33 H 3.233278 2.147509 6.161339 12.277524 3.145338 34 H 3.209975 4.980019 1.939928 8.177894 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857945 8.908114 3.349940 7.715721 8.158524 37 H 6.858403 9.077601 4.072209 5.636128 8.055261 38 H 8.055183 10.287828 5.836283 3.489896 9.081665 39 H 6.625065 8.659669 4.892241 3.495314 7.467191 40 H 5.117390 7.194180 2.523082 5.650477 6.195313 41 H 4.219163 4.538855 4.937982 10.732933 4.603416 42 H 7.173530 6.291073 8.289605 14.944961 7.188415 43 H 6.753633 6.154169 7.454869 14.720718 7.032641 44 H 3.256413 3.964565 4.097183 10.995532 4.117108 45 H 2.506692 4.183898 2.765158 9.239672 3.738895 46 H 5.634493 6.952888 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536371 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364868 8.981361 8.941573 8.924031 9.262666 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411670 6.534251 6.147629 6.770245 22 C 9.241427 7.494035 7.602551 7.346150 7.885108 23 C 9.245763 7.690048 7.640433 7.546368 7.933461 24 C 8.361170 6.846808 6.609637 6.600961 6.870135 25 C 7.385026 5.646666 5.353197 5.238648 5.560270 26 C 3.315800 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718084 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878674 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603125 6.560172 6.823102 6.313136 7.049170 38 H 10.077554 8.354333 8.563913 8.277698 8.864932 39 H 8.611895 7.306337 6.952718 7.077460 7.211554 40 H 6.837016 5.160000 4.636956 4.613525 4.786591 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133885 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091503 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505551 7.773930 32 H 6.741478 7.896108 7.011023 8.851188 7.099612 33 H 5.736687 7.635839 7.223042 11.285561 8.081094 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392241 5.150888 5.019920 9.901029 6.141739 45 H 2.548462 3.918941 3.537073 8.146972 4.487900 46 H 2.767501 4.802516 4.192120 8.574519 5.087114 47 H 2.691467 4.483715 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087561 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383105 8.163019 7.075887 28 C 10.095525 11.006741 10.743113 9.501265 8.438003 29 C 10.854731 11.865664 11.728577 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378074 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895192 32 H 7.863273 8.312577 8.054173 7.301123 6.793854 33 H 9.097795 10.059911 10.117578 9.212750 8.157651 34 H 5.122233 6.015256 5.862930 4.746648 3.557326 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265560 9.061622 8.690714 7.419073 6.433225 42 H 11.932223 12.932250 12.766460 11.558674 10.435728 43 H 11.063352 12.226198 12.334886 11.287929 10.022118 44 H 7.104904 8.264784 8.581045 7.804157 6.566971 45 H 5.426136 6.531035 6.836353 6.118680 4.925838 46 H 6.444849 7.430745 7.308455 6.149022 4.919349 47 H 6.777244 7.931297 8.083842 7.115974 5.805078 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661081 5.657079 6.495043 7.264911 7.268797 33 H 3.144003 3.636078 4.050615 4.069369 3.624408 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343086 9.152524 10.522670 11.167964 10.523654 38 H 10.065110 10.645774 12.031843 12.861321 12.395015 39 H 8.165879 8.204640 9.489145 10.621785 10.600081 40 H 5.909472 6.141794 7.481222 8.488866 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517469 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695368 8.562201 5.242910 5.204745 37 H 9.145788 8.313516 9.276269 5.649033 6.816195 38 H 11.047807 9.062162 10.901322 7.037900 8.943670 39 H 9.458340 7.363676 9.485192 5.033744 8.086503 40 H 7.138371 6.440998 7.567634 2.774482 5.629787 41 H 3.369232 5.303931 4.179184 3.168276 4.521699 42 H 3.390745 8.052876 4.836592 6.932970 6.062349 43 H 2.135914 8.060525 4.146366 6.558652 4.573265 44 H 2.800122 5.152982 2.699871 3.637907 2.572081 45 H 4.103609 4.586088 3.797626 2.551770 3.016623 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430939 8.585879 6.843246 3.901285 2.516596 48 H 3.068137 7.892710 5.739317 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359024 5.454681 42 H 11.094026 12.251210 13.933174 11.597917 9.507666 43 H 9.722772 11.168835 13.144500 11.562312 9.247863 44 H 6.042571 7.113364 9.072076 8.320281 6.123822 45 H 4.824904 5.522104 7.348622 6.693076 4.614348 46 H 5.813771 6.882159 8.457145 6.374372 4.037619 47 H 5.374001 6.966379 8.862344 7.533020 5.145533 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819583 48 H 3.556894 5.136204 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716105681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000000814 -0.000000636 2 9 0.000000042 0.000000009 -0.000000025 3 9 0.000000748 0.000001227 0.000000504 4 8 0.000000173 0.000000313 0.000000097 5 7 -0.000000460 0.000000031 0.000000484 6 7 -0.000000503 0.000000327 0.000000745 7 7 -0.000000544 0.000000355 0.000000987 8 7 0.000000134 -0.000000301 -0.000000345 9 7 -0.000000324 -0.000000411 -0.000000076 10 6 -0.000000589 0.000000562 0.000000972 11 6 -0.000000402 0.000000637 0.000000851 12 6 -0.000000312 -0.000000006 0.000000195 13 6 0.000000119 0.000000002 0.000000056 14 6 0.000000236 -0.000000119 -0.000000312 15 6 0.000000580 0.000000020 -0.000000510 16 6 -0.000000089 -0.000000334 -0.000000433 17 6 -0.000000271 -0.000000849 -0.000000614 18 6 -0.000000197 -0.000000564 -0.000000410 19 6 -0.000000527 -0.000000278 -0.000000360 20 6 -0.000000164 -0.000000537 -0.000000389 21 6 -0.000000367 -0.000000856 -0.000000246 22 6 -0.000000311 -0.000000830 -0.000000403 23 6 -0.000000172 -0.000000515 -0.000000178 24 6 -0.000000020 -0.000000232 0.000000072 25 6 0.000000097 -0.000000259 -0.000000232 26 6 0.000000230 0.000000392 0.000000132 27 6 0.000000470 0.000000691 0.000000247 28 6 0.000000642 0.000000912 0.000000297 29 6 0.000000555 0.000000837 0.000000329 30 6 0.000000381 0.000000526 0.000000160 31 6 0.000000219 0.000000286 0.000000063 32 1 -0.000000736 0.000000530 0.000001126 33 1 -0.000000415 0.000000393 0.000000716 34 1 0.000000108 0.000000135 0.000000027 35 1 0.000000159 -0.000000241 -0.000000360 36 1 -0.000000348 -0.000001080 -0.000000760 37 1 -0.000000567 -0.000001040 -0.000000506 38 1 -0.000000639 -0.000000964 -0.000000435 39 1 0.000000070 0.000000067 -0.000000086 40 1 0.000000189 -0.000000027 -0.000000227 41 1 0.000000485 0.000000756 0.000000311 42 1 0.000000682 0.000001021 0.000000377 43 1 0.000000345 0.000000447 0.000000126 44 1 -0.000000363 -0.000000115 0.000000188 45 1 -0.000000389 -0.000000234 0.000000144 46 1 0.000000681 0.000000135 -0.000000445 47 1 0.000000673 -0.000000179 -0.000000752 48 1 0.000000713 0.000000174 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000047 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= 2.05D-11 DEPred=-7.51D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.22232443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.734858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976555 6.690076 2 9 0 -2.017275 10.804810 2.789890 3 9 0 2.371007 9.380265 -0.060163 4 8 0 1.086110 8.435269 4.457241 5 7 0 1.114045 11.201011 5.099611 6 7 0 2.097951 10.929542 5.983442 7 7 0 2.721445 12.601890 4.591103 8 7 0 -0.484289 7.381164 6.490652 9 7 0 3.759696 4.203462 11.983766 10 6 0 3.035330 11.794266 5.636917 11 6 0 1.504561 12.195383 4.278941 12 6 0 -0.112842 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348775 8.336835 4.372335 15 6 0 -1.355695 7.109376 3.451680 16 6 0 -1.468509 7.891455 5.803970 17 6 0 -2.181135 7.280766 8.049667 18 6 0 -0.860609 7.035204 7.770818 19 6 0 2.978835 4.687721 11.271182 20 6 0 0.126609 6.441839 8.683645 21 6 0 -0.106643 6.377018 10.065281 22 6 0 0.822407 5.801219 10.916233 23 6 0 2.016674 5.281579 10.396191 24 6 0 2.265180 5.349623 9.018683 25 6 0 1.326815 5.924792 8.175841 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176782 9.302215 1.959861 28 6 0 1.284507 9.731894 0.645651 29 6 0 0.311468 10.509836 0.036797 30 6 0 -0.808049 10.865458 0.782488 31 6 0 -0.913195 10.435053 2.095242 32 1 0 3.978305 11.847457 6.164136 33 1 0 0.877838 12.587120 3.489881 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212018 8.965314 4.135454 36 1 0 -2.731227 7.072857 8.956076 37 1 0 -1.014820 6.796835 10.485656 38 1 0 0.635261 5.758221 11.983822 39 1 0 3.189868 4.949315 8.616836 40 1 0 1.514959 5.971767 7.109124 41 1 0 1.957076 8.698085 2.405423 42 1 0 0.430825 10.827302 -0.992946 43 1 0 -1.601442 11.471653 0.359181 44 1 0 -0.937896 11.093220 4.816800 45 1 0 -0.267780 10.114802 6.135102 46 1 0 -0.468146 6.498722 3.631730 47 1 0 -2.243990 6.499174 3.635062 48 1 0 -1.360448 7.415302 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909577 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435529 3.911132 5.614119 2.839497 0.000000 6 N 5.901501 5.210511 6.244996 3.094271 1.350156 7 N 7.622777 5.378600 5.668858 4.478054 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368169 9 N 9.351332 12.707422 13.182715 9.039073 10.166452 10 C 7.187359 5.883316 6.222978 4.058813 2.081342 11 C 6.600515 4.068698 5.244372 3.787526 1.347138 12 C 4.086394 3.019576 5.827839 2.423105 1.444259 13 C 4.035704 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717668 3.812071 5.601632 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256626 17 C 1.715562 6.333324 9.534109 4.991321 5.910106 18 C 2.544038 6.352752 8.790160 4.090194 5.328091 19 C 8.191613 11.589315 12.279609 8.003519 9.164533 20 C 3.984008 7.639902 9.493463 4.770418 6.039043 21 C 4.701755 8.728527 10.848173 6.091730 7.029855 22 C 6.076025 9.956766 11.648563 6.980426 7.942034 23 C 6.766864 10.229108 11.236553 6.788435 7.994259 24 C 6.296976 9.321821 9.933918 5.631889 7.136033 25 C 4.981518 8.000374 8.992351 4.493152 6.111214 26 C 5.262798 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645132 3.669794 28 C 7.592985 4.080524 1.342497 4.030982 4.693093 29 C 7.835978 3.617952 2.350964 4.944110 5.172421 30 C 6.920047 2.344263 3.608636 4.795567 4.737572 31 C 5.599678 1.355821 4.067471 3.684480 3.704406 32 H 7.964633 6.958422 6.885663 4.787621 3.123314 33 H 6.800501 3.471066 5.011615 4.268141 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200978 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613646 6.055390 6.833747 37 H 4.426247 8.734621 11.373313 6.590915 7.275872 38 H 6.774120 10.818152 12.696047 8.001205 8.788946 39 H 7.122381 9.764961 9.777226 5.820645 7.467503 40 H 4.923667 7.381787 7.984319 3.644892 5.616393 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869627 4.505945 2.593898 5.987967 6.142125 43 H 7.358562 2.554592 4.508891 5.765124 5.469807 44 H 4.161949 2.314434 6.137412 3.360147 2.074142 45 H 3.484488 3.837615 6.773776 2.732959 2.039983 46 H 4.214181 4.653053 5.476692 2.616753 5.173928 47 H 3.468722 4.393656 6.576744 3.938782 5.960585 48 H 4.611238 3.474210 4.883681 3.353695 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417716 6.414125 0.000000 9 N 9.165449 11.236682 7.634363 0.000000 10 C 1.321554 1.358127 5.708945 9.921064 0.000000 11 C 2.204493 1.320416 5.658967 11.327876 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468597 13 C 3.304731 4.413362 2.976943 10.026383 4.294695 14 C 4.604098 5.899597 2.479499 10.055603 5.724804 15 C 5.738567 6.934628 3.173101 10.363786 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961913 17 C 5.991112 8.019433 2.306489 7.761470 7.307841 18 C 5.207078 7.343684 1.378452 6.864030 6.510034 19 C 8.227787 10.359719 6.488553 1.162767 9.069240 20 C 5.596138 7.837620 2.462670 5.394484 6.811144 21 C 6.499779 8.758638 3.732144 4.832546 7.670005 22 C 7.229049 9.479596 4.877442 3.510003 8.287631 23 C 7.167876 9.369242 5.090806 2.592461 8.130402 24 C 6.354223 8.509231 4.251784 3.512689 7.318667 25 C 5.518042 7.705775 2.870710 4.835513 6.619357 26 C 4.054988 4.392935 4.434673 11.366151 4.686273 27 C 4.436884 4.494137 5.194003 11.538951 4.815107 28 C 5.530647 5.086085 6.543593 12.854687 5.677279 29 C 6.223364 5.561149 7.216237 13.942407 6.358501 30 C 5.958092 5.475223 6.695392 13.809964 6.260969 31 C 4.942632 4.912750 5.369342 12.587754 5.475561 32 H 2.100226 2.150186 6.322115 9.609711 1.081661 33 H 3.233278 2.147509 6.161331 12.277496 3.145338 34 H 3.209971 4.980005 1.939925 8.177890 4.338836 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857954 8.908133 3.349940 7.715725 8.158536 37 H 6.858466 9.077670 4.072218 5.636126 8.055328 38 H 8.055222 10.287870 5.836288 3.489895 9.081706 39 H 6.624965 8.659552 4.892236 3.495314 7.467071 40 H 5.117282 7.194065 2.523074 5.650476 6.195194 41 H 4.219178 4.538849 4.937980 10.732928 4.603426 42 H 7.173545 6.291081 8.289605 14.944956 7.188432 43 H 6.753643 6.154181 7.454869 14.720712 7.032655 44 H 3.256411 3.964568 4.097183 10.995524 4.117109 45 H 2.506688 4.183898 2.765153 9.239663 3.738893 46 H 5.634499 6.952881 2.992057 9.638432 6.658672 47 H 6.632911 7.925447 3.468264 10.536385 7.740585 48 H 6.093636 6.953548 4.180967 11.328255 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381308 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208064 4.788194 4.820248 3.915466 4.674634 18 C 6.664435 4.388023 4.275555 3.671817 4.348053 19 C 10.364840 8.981351 8.941568 8.924031 9.262676 20 C 7.375869 5.370806 5.290337 4.935095 5.478712 21 C 8.362481 6.411699 6.534268 6.147635 6.770244 22 C 9.241446 7.494056 7.602564 7.346155 7.885110 23 C 9.245740 7.690041 7.640429 7.546369 7.933470 24 C 8.361108 6.846775 6.609618 6.600959 6.870152 25 C 7.384967 5.646632 5.353175 5.238644 5.560287 26 C 3.315799 2.517402 1.524938 2.537701 2.999464 27 C 3.722363 3.583841 2.533580 3.623593 3.667084 28 C 4.395224 4.725833 3.809248 4.771639 4.660693 29 C 4.718085 5.085876 4.353233 5.125937 5.099410 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221579 6.626674 7.632718 33 H 1.081136 2.864008 3.581318 4.878673 5.915725 34 H 4.348755 2.649792 1.923947 2.490864 3.089814 35 H 4.926145 2.741777 2.169480 1.093748 2.155305 36 H 8.127594 5.746489 5.879533 4.951717 5.673782 37 H 8.603193 6.560228 6.823134 6.313147 7.049163 38 H 10.077596 8.354368 8.563934 8.277705 8.864930 39 H 8.611800 7.306283 6.952685 7.077454 7.211577 40 H 6.836918 5.159936 4.636915 4.613517 4.786617 41 H 3.993236 3.821021 2.723372 3.863663 3.820091 42 H 5.551337 6.133884 5.437069 6.177025 6.063771 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063201 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880296 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536023 1.469671 4.231722 0.000000 21 C 4.723026 3.030344 2.503245 3.718614 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802029 24 C 5.543980 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720302 1.402033 26 C 3.865427 6.248515 5.761995 10.309393 6.772738 27 C 4.874934 7.242071 6.561823 10.547115 7.381997 28 C 6.129810 8.534527 7.914649 11.883448 8.762107 29 C 6.579098 8.991443 8.559317 12.931483 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856557 6.616185 11.505546 7.773931 32 H 6.741473 7.896113 7.011013 8.851140 7.099591 33 H 5.736691 7.635859 7.223046 11.285536 8.081089 34 H 2.449661 4.201276 3.186524 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829308 2.743816 2.729642 4.584178 2.162436 38 H 6.867832 5.072259 4.649486 2.673231 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032272 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058285 9.635941 13.949754 10.628322 43 H 6.517762 8.777422 8.669676 13.640837 9.878354 44 H 3.392249 5.150910 5.019930 9.901023 6.141743 45 H 2.548464 3.918959 3.537080 8.146964 4.487902 46 H 2.767502 4.802509 4.192123 8.574533 5.087122 47 H 2.691465 4.483701 4.393809 9.427067 5.577743 48 H 3.436175 5.707915 5.404759 10.243033 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043744 9.087574 9.047080 7.939979 6.727487 27 C 8.712163 9.622845 9.383102 8.162999 7.075867 28 C 10.095540 11.006753 10.743110 9.501246 8.437984 29 C 10.854745 11.865676 11.728574 10.541303 9.396680 30 C 10.334811 11.445422 11.470922 10.378057 9.144916 31 C 8.979961 10.114080 10.200401 9.159568 7.895174 32 H 7.863297 8.312588 8.054132 7.301033 6.793770 33 H 9.097827 10.059932 10.117559 9.212694 8.157598 34 H 5.122248 6.015267 5.862927 4.746628 3.557302 35 H 6.804023 8.074540 8.405270 7.547479 6.171940 36 H 2.933083 4.252951 5.274957 5.285597 4.288885 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265574 9.061633 8.690710 7.419052 6.433203 42 H 11.932237 12.932262 12.766456 11.558656 10.435710 43 H 11.063368 12.226210 12.334883 11.287913 10.022102 44 H 7.104935 8.264807 8.581041 7.804129 6.566942 45 H 5.426168 6.531058 6.836348 6.118647 4.925802 46 H 6.444849 7.430749 7.308468 6.149046 4.919372 47 H 6.777234 7.931292 8.083853 7.116000 5.805105 48 H 7.833633 8.935940 8.936120 7.822016 6.540076 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657094 6.495062 7.264930 7.268813 33 H 3.143993 3.636059 4.050597 4.069357 3.624405 34 H 3.196936 3.610561 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302309 8.318028 9.605195 10.031169 9.213576 37 H 8.343117 9.152553 10.522698 11.167993 10.523684 38 H 10.065130 10.645794 12.031863 12.861341 12.395036 39 H 8.165847 8.204606 9.489112 10.621753 10.600051 40 H 5.909434 6.141755 7.481186 8.488832 8.328920 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323527 3.655203 4.737284 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127972 4.160726 0.000000 34 H 4.436905 4.969698 4.928081 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853703 8.695376 8.562227 5.242913 5.204745 37 H 9.145820 8.313581 9.276337 5.649060 6.816205 38 H 11.047828 9.062201 10.901364 7.037918 8.943676 39 H 9.458310 7.363541 9.485104 5.033712 8.086495 40 H 7.138338 6.440871 7.567545 2.774430 5.629778 41 H 3.369232 5.303946 4.179162 3.168277 4.521699 42 H 3.390745 8.052897 4.836581 6.932971 6.062351 43 H 2.135914 8.060540 4.146369 6.558652 4.573267 44 H 2.800120 5.152982 2.699878 3.637906 2.572082 45 H 4.103607 4.586085 3.797630 2.551769 3.016617 46 H 4.248949 7.402228 6.237018 2.666757 3.062500 47 H 4.430937 8.585879 6.843243 3.901289 2.516597 48 H 3.068133 7.892717 5.739309 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315569 0.000000 38 H 4.714739 2.458859 0.000000 39 H 6.299514 4.958348 4.303132 0.000000 40 H 4.759594 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816864 10.106223 7.358988 5.454639 42 H 11.094028 12.251239 13.933194 11.597886 9.507634 43 H 9.722779 11.168865 13.144521 11.562283 9.247834 44 H 6.042596 7.113423 9.072114 8.320233 6.123768 45 H 4.824924 5.522164 7.348661 6.693025 4.614284 46 H 5.813763 6.882153 8.457145 6.374402 4.037655 47 H 5.373984 6.966356 8.862331 7.533057 5.145578 48 H 6.703995 8.113986 9.926098 8.087176 5.701100 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496102 6.397842 6.060031 4.768068 4.402619 47 H 4.898589 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136201 4.548393 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717419128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000019 -0.000011 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2647 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000203 -0.000000756 -0.000000642 2 9 0.000000052 -0.000000024 -0.000000062 3 9 0.000000830 0.000001213 0.000000443 4 8 0.000000233 0.000000240 0.000000121 5 7 -0.000000500 0.000000404 0.000000515 6 7 -0.000000440 0.000000136 0.000000688 7 7 -0.000000685 0.000000763 0.000001122 8 7 -0.000000047 -0.000000300 -0.000000347 9 7 -0.000000332 -0.000000394 -0.000000096 10 6 -0.000000619 0.000000346 0.000000907 11 6 -0.000000410 0.000000141 0.000000719 12 6 -0.000000251 -0.000000134 0.000000220 13 6 0.000000052 0.000000371 0.000000040 14 6 0.000000199 -0.000000147 -0.000000312 15 6 0.000000617 -0.000000008 -0.000000496 16 6 0.000000186 -0.000000420 -0.000000384 17 6 -0.000000200 -0.000000833 -0.000000660 18 6 -0.000000085 -0.000000601 -0.000000399 19 6 -0.000000153 -0.000000542 -0.000000008 20 6 -0.000000183 -0.000000538 -0.000000294 21 6 -0.000000446 -0.000000724 -0.000000575 22 6 -0.000000483 -0.000000732 -0.000000308 23 6 -0.000000315 -0.000000434 -0.000000188 24 6 -0.000000075 -0.000000178 -0.000000363 25 6 -0.000000041 -0.000000260 -0.000000248 26 6 0.000000301 0.000000350 0.000000117 27 6 0.000000438 0.000000694 0.000000281 28 6 0.000000535 0.000000930 0.000000423 29 6 0.000000578 0.000000841 0.000000271 30 6 0.000000376 0.000000511 0.000000178 31 6 0.000000234 0.000000323 0.000000116 32 1 -0.000000705 0.000000551 0.000001140 33 1 -0.000000381 0.000000412 0.000000723 34 1 0.000000123 0.000000113 0.000000035 35 1 0.000000127 -0.000000262 -0.000000371 36 1 -0.000000294 -0.000001113 -0.000000724 37 1 -0.000000525 -0.000000996 -0.000000500 38 1 -0.000000595 -0.000000953 -0.000000331 39 1 0.000000131 -0.000000016 -0.000000057 40 1 0.000000150 -0.000000047 -0.000000176 41 1 0.000000493 0.000000777 0.000000293 42 1 0.000000686 0.000001016 0.000000374 43 1 0.000000327 0.000000446 0.000000140 44 1 -0.000000340 -0.000000130 0.000000167 45 1 -0.000000413 -0.000000183 0.000000166 46 1 0.000000660 0.000000149 -0.000000459 47 1 0.000000666 -0.000000174 -0.000000750 48 1 0.000000724 0.000000171 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000485 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 0.000000042 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.86D-11 DEPred=-1.73D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.74520021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 -0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 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2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00001 0.00001 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86516 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.566307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976567 6.690078 2 9 0 -2.017278 10.804800 2.789887 3 9 0 2.371020 9.380282 -0.060155 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114033 11.201019 5.099611 6 7 0 2.097948 10.929551 5.983431 7 7 0 2.721413 12.601921 4.591105 8 7 0 -0.484286 7.381154 6.490649 9 7 0 3.759684 4.203435 11.983764 10 6 0 3.035315 11.794289 5.636908 11 6 0 1.504533 12.195403 4.278947 12 6 0 -0.112847 10.439031 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355677 7.109367 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978826 4.687700 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106619 6.377063 10.065286 22 6 0 0.822427 5.801257 10.916238 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265152 5.349562 9.018675 25 6 0 1.326791 5.924737 8.175833 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731904 0.645656 29 6 0 0.311474 10.509841 0.036800 30 6 0 -0.808047 10.865456 0.782489 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847485 6.164121 33 1 0 0.877800 12.587140 3.489895 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072877 8.956082 37 1 0 -1.014775 6.796923 10.485664 38 1 0 0.635299 5.758297 11.983832 39 1 0 3.189820 4.949212 8.616823 40 1 0 1.514917 5.971676 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267782 10.114797 6.135104 46 1 0 -0.468126 6.498716 3.631735 47 1 0 -2.243971 6.499161 3.635056 48 1 0 -1.360425 7.415291 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911128 5.614115 2.839501 0.000000 6 N 5.901492 5.210506 6.244977 3.094266 1.350156 7 N 7.622759 5.378589 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166475 10 C 7.187347 5.883308 6.222961 4.058815 2.081342 11 C 6.600493 4.068688 5.244379 3.787537 1.347137 12 C 4.086376 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717680 3.812074 5.601634 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534108 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003524 9.164554 20 C 3.984007 7.639900 9.493464 4.770419 6.039049 21 C 4.701756 8.728511 10.848161 6.091715 7.029828 22 C 6.076025 9.956753 11.648553 6.980414 7.942016 23 C 6.766863 10.229110 11.236557 6.788438 7.994276 24 C 6.296973 9.321836 9.933936 5.631909 7.136084 25 C 4.981516 8.000389 8.992370 4.493175 6.111265 26 C 5.262793 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599671 1.355821 4.067471 3.684480 3.704401 32 H 7.964625 6.958414 6.885639 4.787621 3.123314 33 H 6.800475 3.471055 5.011637 4.268157 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227318 3.355911 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833731 37 H 4.426248 8.734591 11.373287 6.590887 7.275813 38 H 6.774122 10.818132 12.696029 8.001186 8.788909 39 H 7.122379 9.764987 9.777258 5.820679 7.467581 40 H 4.923662 7.381815 7.984353 3.644940 5.616478 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161923 2.314435 6.137414 3.360147 2.074141 45 H 3.484470 3.837619 6.773775 2.732957 2.039984 46 H 4.214191 4.653056 5.476698 2.616750 5.173928 47 H 3.468742 4.393658 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417729 6.414139 0.000000 9 N 9.165479 11.236724 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921106 0.000000 11 C 2.204493 1.320416 5.658977 11.327906 2.085245 12 C 2.429163 3.602034 3.377888 10.060026 3.468596 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173094 10.363775 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991107 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227815 10.359757 6.488553 1.162767 9.069279 20 C 5.596151 7.837635 2.462670 5.394483 6.811161 21 C 6.499755 8.758612 3.732140 4.832547 7.669982 22 C 7.229035 9.479582 4.877439 3.510004 8.287619 23 C 7.167901 9.369274 5.090806 2.592462 8.130436 24 C 6.354286 8.509304 4.251787 3.512689 7.318744 25 C 5.518105 7.705844 2.870714 4.835513 6.619429 26 C 4.054977 4.392933 4.434675 11.366155 4.686263 27 C 4.436869 4.494138 5.194004 11.538956 4.815095 28 C 5.530630 5.086082 6.543594 12.854692 5.677264 29 C 6.223348 5.561142 7.216237 13.942412 6.358484 30 C 5.958080 5.475213 6.695392 13.809969 6.260955 31 C 4.942623 4.912741 5.369343 12.587758 5.475550 32 H 2.100226 2.150186 6.322132 9.609762 1.081661 33 H 3.233278 2.147509 6.161339 12.277523 3.145338 34 H 3.209974 4.980019 1.939928 8.177894 4.338846 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857947 8.908116 3.349940 7.715721 8.158526 37 H 6.858408 9.077606 4.072210 5.636128 8.055267 38 H 8.055187 10.287832 5.836283 3.489896 9.081670 39 H 6.625058 8.659663 4.892241 3.495313 7.467184 40 H 5.117383 7.194174 2.523081 5.650477 6.195306 41 H 4.219162 4.538855 4.937982 10.732933 4.603415 42 H 7.173529 6.291073 8.289605 14.944961 7.188415 43 H 6.753633 6.154168 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995531 4.117108 45 H 2.506692 4.183898 2.765157 9.239670 3.738895 46 H 5.634493 6.952888 2.992047 9.638417 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328243 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208049 4.788179 4.820242 3.915466 4.674641 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364867 8.981359 8.941572 8.924030 9.262666 20 C 7.375877 5.370804 5.290337 4.935094 5.478707 21 C 8.362453 6.411671 6.534252 6.147629 6.770245 22 C 9.241429 7.494035 7.602552 7.346150 7.885108 23 C 9.245762 7.690046 7.640432 7.546368 7.933461 24 C 8.361167 6.846805 6.609636 6.600961 6.870136 25 C 7.385023 5.646664 5.353196 5.238647 5.560271 26 C 3.315800 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718083 5.085876 4.353233 5.125937 5.099413 30 C 4.397954 4.398237 3.851348 4.424174 4.640332 31 C 3.703081 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626675 7.632716 33 H 1.081136 2.864008 3.581325 4.878674 5.915732 34 H 4.348768 2.649794 1.923948 2.490864 3.089809 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127574 5.746471 5.879527 4.951718 5.673791 37 H 8.603130 6.560175 6.823104 6.313137 7.049169 38 H 10.077557 8.354334 8.563914 8.277698 8.864932 39 H 8.611890 7.306333 6.952716 7.077460 7.211555 40 H 6.837011 5.159995 4.636954 4.613524 4.786592 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551336 6.133885 5.437069 6.177025 6.063774 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030346 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896111 7.011024 8.851187 7.099613 33 H 5.736687 7.635839 7.223042 11.285560 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743823 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633900 2.675540 3.408173 40 H 3.780177 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392241 5.150889 5.019919 9.901028 6.141738 45 H 2.548462 3.918943 3.537073 8.146970 4.487900 46 H 2.767501 4.802515 4.192120 8.574520 5.087115 47 H 2.691467 4.483714 4.393810 9.427056 5.577739 48 H 3.436175 5.707921 5.404757 10.243022 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043729 9.087562 9.047083 7.939996 6.727506 27 C 8.712149 9.622835 9.383105 8.163018 7.075886 28 C 10.095526 11.006742 10.743113 9.501264 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334796 11.445411 11.470925 10.378073 9.144932 31 C 8.979946 10.114069 10.200404 9.159585 7.895191 32 H 7.863277 8.312580 8.054173 7.301119 6.793850 33 H 9.097797 10.059913 10.117577 9.212747 8.157649 34 H 5.122234 6.015257 5.862930 4.746647 3.557325 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274953 5.285588 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419072 6.433224 42 H 11.932224 12.932251 12.766460 11.558673 10.435727 43 H 11.063353 12.226198 12.334886 11.287928 10.022116 44 H 7.104904 8.264784 8.581044 7.804154 6.566968 45 H 5.426137 6.531035 6.836352 6.118677 4.925834 46 H 6.444849 7.430745 7.308455 6.149024 4.919351 47 H 6.777244 7.931297 8.083843 7.115976 5.805080 48 H 7.833632 8.935936 8.936110 7.822001 6.540062 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657078 6.495042 7.264909 7.268796 33 H 3.144003 3.636078 4.050616 4.069369 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213570 37 H 8.343088 9.152526 10.522671 11.167966 10.523655 38 H 10.065111 10.645775 12.031844 12.861322 12.395016 39 H 8.165877 8.204638 9.489143 10.621783 10.600079 40 H 5.909469 6.141792 7.481220 8.488864 8.328949 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974908 4.042825 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442467 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238960 3.851456 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127972 4.160725 0.000000 34 H 4.436906 4.969707 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695371 8.562202 5.242910 5.204745 37 H 9.145790 8.313522 9.276273 5.649034 6.816195 38 H 11.047808 9.062167 10.901325 7.037901 8.943670 39 H 9.458338 7.363668 9.485188 5.033742 8.086503 40 H 7.138369 6.440991 7.567629 2.774478 5.629786 41 H 3.369232 5.303930 4.179184 3.168277 4.521699 42 H 3.390745 8.052875 4.836592 6.932970 6.062349 43 H 2.135914 8.060524 4.146365 6.558652 4.573265 44 H 2.800122 5.152982 2.699871 3.637906 2.572081 45 H 4.103609 4.586088 3.797626 2.551769 3.016624 46 H 4.248954 7.402226 6.237030 2.666749 3.062500 47 H 4.430938 8.585878 6.843246 3.901285 2.516596 48 H 3.068137 7.892709 5.739317 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315588 0.000000 38 H 4.714745 2.458861 0.000000 39 H 6.299503 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816838 10.106204 7.359022 5.454679 42 H 11.094026 12.251212 13.933175 11.597915 9.507664 43 H 9.722772 11.168836 13.144501 11.562310 9.247861 44 H 6.042572 7.113367 9.072078 8.320277 6.123818 45 H 4.824906 5.522107 7.348624 6.693072 4.614343 46 H 5.813770 6.882158 8.457145 6.374374 4.037621 47 H 5.374000 6.966377 8.862344 7.533022 5.145536 48 H 6.704003 8.113988 9.926097 8.087157 5.701079 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716442136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3250 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000087 -0.000000799 -0.000000630 2 9 0.000000010 0.000000022 -0.000000015 3 9 0.000000726 0.000001233 0.000000520 4 8 0.000000131 0.000000319 0.000000148 5 7 -0.000000245 -0.000000198 0.000000780 6 7 -0.000000682 0.000000476 0.000000485 7 7 -0.000000233 0.000000446 0.000000994 8 7 0.000000033 -0.000000267 -0.000000344 9 7 -0.000000441 -0.000000339 -0.000000181 10 6 -0.000000702 0.000000461 0.000001065 11 6 -0.000000665 0.000000575 0.000000846 12 6 -0.000000230 0.000000131 0.000000234 13 6 0.000000137 -0.000000094 0.000000060 14 6 0.000000219 -0.000000115 -0.000000323 15 6 0.000000581 0.000000024 -0.000000510 16 6 0.000000108 -0.000000418 -0.000000309 17 6 -0.000000302 -0.000000867 -0.000000538 18 6 -0.000000142 -0.000000491 -0.000000668 19 6 -0.000000153 -0.000000505 -0.000000028 20 6 -0.000000207 -0.000000540 -0.000000345 21 6 -0.000000370 -0.000000863 -0.000000204 22 6 -0.000000487 -0.000000750 -0.000000365 23 6 -0.000000308 -0.000000439 -0.000000272 24 6 0.000000035 -0.000000233 -0.000000067 25 6 0.000000068 -0.000000223 -0.000000324 26 6 0.000000222 0.000000389 0.000000163 27 6 0.000000485 0.000000687 0.000000236 28 6 0.000000675 0.000000907 0.000000263 29 6 0.000000549 0.000000838 0.000000342 30 6 0.000000383 0.000000534 0.000000139 31 6 0.000000236 0.000000280 0.000000039 32 1 -0.000000716 0.000000549 0.000001117 33 1 -0.000000456 0.000000450 0.000000631 34 1 0.000000113 0.000000159 -0.000000026 35 1 0.000000151 -0.000000234 -0.000000365 36 1 -0.000000370 -0.000001079 -0.000000753 37 1 -0.000000558 -0.000001053 -0.000000506 38 1 -0.000000623 -0.000000980 -0.000000402 39 1 0.000000119 0.000000043 -0.000000090 40 1 0.000000197 -0.000000033 -0.000000210 41 1 0.000000483 0.000000752 0.000000314 42 1 0.000000680 0.000001022 0.000000376 43 1 0.000000343 0.000000450 0.000000122 44 1 -0.000000378 -0.000000120 0.000000188 45 1 -0.000000391 -0.000000234 0.000000090 46 1 0.000000678 0.000000136 -0.000000444 47 1 0.000000673 -0.000000181 -0.000000754 48 1 0.000000710 0.000000173 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001233 RMS 0.000000490 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 0.000000054 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -6.82D-12 DEPred=-1.57D-11 R= 4.35D-01 Trust test= 4.35D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.54194975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.369193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962511 7.976551 6.690075 2 9 0 -2.017276 10.804813 2.789889 3 9 0 2.371004 9.380261 -0.060165 4 8 0 1.086107 8.435268 4.457240 5 7 0 1.114048 11.201007 5.099613 6 7 0 2.097950 10.929536 5.983447 7 7 0 2.721455 12.601879 4.591108 8 7 0 -0.484290 7.381166 6.490652 9 7 0 3.759701 4.203472 11.983766 10 6 0 3.035333 11.794256 5.636924 11 6 0 1.504571 12.195377 4.278942 12 6 0 -0.112842 10.439035 5.104447 13 6 0 -0.055274 9.197292 4.171209 14 6 0 -1.348778 8.336837 4.372335 15 6 0 -1.355700 7.109379 3.451679 16 6 0 -1.468511 7.891456 5.803970 17 6 0 -2.181137 7.280762 8.049665 18 6 0 -0.860610 7.035203 7.770817 19 6 0 2.978840 4.687729 11.271182 20 6 0 0.126609 6.441841 8.683644 21 6 0 -0.106647 6.377009 10.065280 22 6 0 0.822403 5.801212 10.916231 23 6 0 2.016677 5.281585 10.396191 24 6 0 2.265187 5.349640 9.018684 25 6 0 1.326821 5.924806 8.175841 26 6 0 0.059172 9.650888 2.719799 27 6 0 1.176780 9.302213 1.959860 28 6 0 1.284505 9.731892 0.645650 29 6 0 0.311467 10.509835 0.036796 30 6 0 -0.808050 10.865458 0.782487 31 6 0 -0.913195 10.435054 2.095241 32 1 0 3.978307 11.847444 6.164146 33 1 0 0.877851 12.587115 3.489880 34 1 0 0.930475 8.013150 5.323459 35 1 0 -2.212020 8.965317 4.135455 36 1 0 -2.731230 7.072851 8.956074 37 1 0 -1.014830 6.796816 10.485654 38 1 0 0.635254 5.758206 11.983820 39 1 0 3.189880 4.949341 8.616838 40 1 0 1.514969 5.971788 7.109126 41 1 0 1.957073 8.698082 2.405422 42 1 0 0.430823 10.827301 -0.992947 43 1 0 -1.601442 11.471655 0.359181 44 1 0 -0.937893 11.093224 4.816797 45 1 0 -0.267783 10.114803 6.135100 46 1 0 -0.468152 6.498723 3.631727 47 1 0 -2.243996 6.499178 3.635062 48 1 0 -1.360455 7.415305 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909580 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646212 4.245678 4.790711 0.000000 5 N 5.435533 3.911136 5.614121 2.839495 0.000000 6 N 5.901501 5.210513 6.245002 3.094270 1.350156 7 N 7.622781 5.378606 5.668860 4.478050 2.191980 8 N 2.556527 5.269445 7.420397 2.777057 4.368164 9 N 9.351333 12.707420 13.182712 9.039071 10.166442 10 C 7.187359 5.883321 6.222984 4.058810 2.081342 11 C 6.600521 4.068704 5.244371 3.787522 1.347138 12 C 4.086399 3.019576 5.827839 2.423105 1.444259 13 C 4.035706 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717665 3.812070 5.601632 2.954921 5.055370 16 C 1.739097 4.227703 7.165647 2.938620 4.256625 17 C 1.715562 6.333326 9.534108 4.991321 5.910108 18 C 2.544038 6.352753 8.790159 4.090194 5.328088 19 C 8.191614 11.589314 12.279606 8.003517 9.164523 20 C 3.984008 7.639902 9.493461 4.770417 6.039038 21 C 4.701755 8.728531 10.848175 6.091732 7.029857 22 C 6.076025 9.956768 11.648563 6.980427 7.942033 23 C 6.766864 10.229108 11.236550 6.788433 7.994250 24 C 6.296976 9.321818 9.933912 5.631883 7.136017 25 C 4.981519 8.000371 8.992346 4.493146 6.111199 26 C 5.262800 2.376571 3.625742 2.356062 3.029711 27 C 6.423865 3.626120 2.347927 2.645131 3.669795 28 C 7.592986 4.080524 1.342497 4.030982 4.693095 29 C 7.835980 3.617952 2.350964 4.944109 5.172424 30 C 6.920049 2.344263 3.608636 4.795567 4.737576 31 C 5.599681 1.355821 4.067471 3.684480 3.704409 32 H 7.964633 6.958427 6.885670 4.787619 3.123314 33 H 6.800509 3.471073 5.011610 4.268136 2.137364 34 H 4.126054 4.785561 5.738251 0.976084 3.200974 35 H 2.840242 2.287404 6.227320 3.355911 4.121970 36 H 2.450493 7.242866 10.613646 6.055390 6.833749 37 H 4.426247 8.734628 11.373317 6.590921 7.275882 38 H 6.774120 10.818156 12.696049 8.001208 8.788949 39 H 7.122382 9.764955 9.777217 5.820636 7.467481 40 H 4.923668 7.381780 7.984310 3.644881 5.616370 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869629 4.505945 2.593898 5.987967 6.142128 43 H 7.358565 2.554592 4.508891 5.765124 5.469811 44 H 4.161958 2.314433 6.137409 3.360147 2.074142 45 H 3.484491 3.837613 6.773777 2.732960 2.039983 46 H 4.214178 4.653051 5.476690 2.616753 5.173927 47 H 3.468717 4.393656 6.576744 3.938783 5.960585 48 H 4.611236 3.474208 4.883682 3.353697 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417709 6.414119 0.000000 9 N 9.165434 11.236663 7.634363 0.000000 10 C 1.321554 1.358127 5.708937 9.921044 0.000000 11 C 2.204493 1.320416 5.658962 11.327862 2.085245 12 C 2.429163 3.602034 3.377884 10.060013 3.468596 13 C 3.304732 4.413361 2.976942 10.026381 4.294694 14 C 4.604096 5.899597 2.479499 10.055603 5.724802 15 C 5.738567 6.934627 3.173103 10.363790 6.782665 16 C 4.688474 6.419886 1.304078 8.895241 5.961910 17 C 5.991110 8.019433 2.306489 7.761471 7.307839 18 C 5.207072 7.343679 1.378452 6.864031 6.510027 19 C 8.227773 10.359701 6.488554 1.162767 9.069221 20 C 5.596129 7.837611 2.462670 5.394484 6.811132 21 C 6.499777 8.758637 3.732145 4.832547 7.670002 22 C 7.229045 9.479592 4.877443 3.510003 8.287624 23 C 7.167863 9.369227 5.090806 2.592461 8.130385 24 C 6.354201 8.509206 4.251784 3.512689 7.318641 25 C 5.518021 7.705753 2.870709 4.835513 6.619332 26 C 4.054991 4.392937 4.434673 11.366149 4.686276 27 C 4.436889 4.494138 5.194002 11.538949 4.815111 28 C 5.530653 5.086088 6.543592 12.854684 5.677285 29 C 6.223369 5.561155 7.216236 13.942404 6.358508 30 C 5.958097 5.475231 6.695391 13.809963 6.260976 31 C 4.942636 4.912755 5.369342 12.587752 5.475567 32 H 2.100226 2.150186 6.322106 9.609686 1.081661 33 H 3.233278 2.147509 6.161328 12.277485 3.145338 34 H 3.209967 4.979998 1.939924 8.177889 4.338830 35 H 5.084198 6.145842 3.322881 10.951375 6.147522 36 H 6.857952 8.908134 3.349940 7.715727 8.158533 37 H 6.858472 9.077679 4.072220 5.636126 8.055334 38 H 8.055222 10.287871 5.836289 3.489895 9.081705 39 H 6.624937 8.659518 4.892235 3.495315 7.467036 40 H 5.117254 7.194034 2.523072 5.650477 6.195161 41 H 4.219182 4.538847 4.937978 10.732925 4.603428 42 H 7.173551 6.291088 8.289604 14.944953 7.188440 43 H 6.753648 6.154190 7.454869 14.720711 7.032662 44 H 3.256410 3.964569 4.097184 10.995523 4.117109 45 H 2.506687 4.183898 2.765151 9.239662 3.738893 46 H 5.634498 6.952878 2.992060 9.638438 6.658670 47 H 6.632909 7.925446 3.468266 10.536390 7.740583 48 H 6.093637 6.953548 4.180969 11.328259 6.997044 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799859 2.546127 1.566520 0.000000 15 C 5.893462 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969399 2.523560 1.504088 2.481460 17 C 7.208067 4.788198 4.820249 3.915466 4.674633 18 C 6.664432 4.388024 4.275555 3.671817 4.348054 19 C 10.364828 8.981349 8.941566 8.924032 9.262680 20 C 7.375863 5.370805 5.290337 4.935095 5.478714 21 C 8.362483 6.411704 6.534271 6.147636 6.770244 22 C 9.241445 7.494059 7.602566 7.346156 7.885111 23 C 9.245729 7.690038 7.640428 7.546370 7.933474 24 C 8.361089 6.846767 6.609613 6.600958 6.870157 25 C 7.384949 5.646623 5.353170 5.238644 5.560292 26 C 3.315800 2.517402 1.524938 2.537701 2.999463 27 C 3.722363 3.583841 2.533580 3.623593 3.667084 28 C 4.395225 4.725833 3.809248 4.771639 4.660693 29 C 4.718088 5.085876 4.353233 5.125937 5.099409 30 C 4.397965 4.398237 3.851349 4.424174 4.640328 31 C 3.703091 3.113824 2.564708 3.126884 3.618819 32 H 3.129604 4.454669 5.221579 6.626672 7.632717 33 H 1.081136 2.864009 3.581317 4.878674 5.915725 34 H 4.348749 2.649791 1.923947 2.490864 3.089816 35 H 4.926147 2.741777 2.169480 1.093748 2.155305 36 H 8.127597 5.746493 5.879534 4.951717 5.673780 37 H 8.603203 6.560238 6.823141 6.313149 7.049162 38 H 10.077600 8.354375 8.563938 8.277706 8.864930 39 H 8.611773 7.306271 6.952677 7.077454 7.211583 40 H 6.836893 5.159922 4.636905 4.613516 4.786624 41 H 3.993233 3.821021 2.723372 3.863663 3.820092 42 H 5.551341 6.133884 5.437069 6.177025 6.063770 43 H 5.053278 5.079349 4.700524 5.098659 5.352886 44 H 2.733068 1.091520 2.188689 2.822063 4.231918 45 H 3.303838 1.091503 2.178040 2.727096 4.173354 46 H 6.063199 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612666 5.701277 0.000000 20 C 3.596987 2.536023 1.469671 4.231723 0.000000 21 C 4.723026 3.030343 2.503245 3.718615 1.402686 22 C 5.979350 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208122 4.271597 1.429696 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763019 2.486339 3.720303 1.402033 26 C 3.865427 6.248516 5.761995 10.309391 6.772738 27 C 4.874934 7.242071 6.561822 10.547113 7.381995 28 C 6.129810 8.534527 7.914648 11.883445 8.762106 29 C 6.579098 8.991444 8.559317 12.931481 9.557757 30 C 5.873346 8.218716 7.969339 12.748238 9.103310 31 C 4.531329 6.856559 6.616186 11.505545 7.773931 32 H 6.741469 7.896108 7.011003 8.851116 7.099577 33 H 5.736693 7.635865 7.223046 11.285526 8.081085 34 H 2.449660 4.201276 3.186523 7.115450 3.795531 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607073 2.939326 37 H 4.829309 2.743814 2.729643 4.584178 2.162436 38 H 6.867832 5.072258 4.649486 2.673232 3.408407 39 H 6.186184 5.882604 4.633901 2.675541 3.408173 40 H 3.780173 4.032273 2.685529 4.595044 2.151186 41 H 4.892382 7.140802 6.284264 9.784101 6.917897 42 H 7.643608 10.058285 9.635941 13.949752 10.628321 43 H 6.517763 8.777424 8.669676 13.640835 9.878354 44 H 3.392254 5.150918 5.019934 9.901022 6.141745 45 H 2.548464 3.918963 3.537082 8.146963 4.487903 46 H 2.767502 4.802508 4.192124 8.574539 5.087125 47 H 2.691464 4.483698 4.393809 9.427072 5.577745 48 H 3.436175 5.707913 5.404759 10.243037 6.527613 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043746 9.087575 9.047078 7.939974 6.727482 27 C 8.712165 9.622847 9.383099 8.162993 7.075861 28 C 10.095542 11.006754 10.743108 9.501241 8.437978 29 C 10.854748 11.865677 11.728572 10.541297 9.396675 30 C 10.334814 11.445424 11.470921 10.378053 9.144912 31 C 8.979964 10.114082 10.200400 9.159564 7.895170 32 H 7.863291 8.312578 8.054110 7.301002 6.793742 33 H 9.097831 10.059933 10.117550 9.212677 8.157584 34 H 5.122250 6.015268 5.862925 4.746623 3.557296 35 H 6.804024 8.074541 8.405270 7.547478 6.171939 36 H 2.933081 4.252951 5.274959 5.285599 4.288887 37 H 1.085240 2.133553 3.390274 3.873606 3.402788 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143900 1.084200 41 H 8.265576 9.061634 8.690708 7.419046 6.433197 42 H 11.932240 12.932263 12.766454 11.558651 10.435705 43 H 11.063371 12.226212 12.334882 11.287909 10.022098 44 H 7.104943 8.264813 8.581041 7.804123 6.566936 45 H 5.426175 6.531063 6.836347 6.118641 4.925795 46 H 6.444851 7.430751 7.308473 6.149052 4.919378 47 H 6.777233 7.931292 8.083857 7.116007 5.805112 48 H 7.833633 8.935941 8.936123 7.822021 6.540080 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661096 5.657099 6.495070 7.264938 7.268821 33 H 3.143993 3.636055 4.050594 4.069358 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054951 4.101715 36 H 7.302311 8.318029 9.605195 10.031170 9.213578 37 H 8.343123 9.152558 10.522703 11.167999 10.523690 38 H 10.065134 10.645797 12.031866 12.861345 12.395039 39 H 8.165839 8.204597 9.489103 10.621745 10.600044 40 H 5.909425 6.141746 7.481177 8.488824 8.328912 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323526 3.655201 4.737282 5.442458 5.225139 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238957 3.851451 31 32 33 34 35 31 C 0.000000 32 H 6.517486 0.000000 33 H 3.127976 4.160726 0.000000 34 H 4.436905 4.969692 4.928076 0.000000 35 H 2.830114 7.123369 4.804320 3.491883 0.000000 36 H 7.853705 8.695371 8.562234 5.242913 5.204745 37 H 9.145826 8.313585 9.276349 5.649065 6.816207 38 H 11.047832 9.062198 10.901370 7.037921 8.943677 39 H 9.458303 7.363500 9.485081 5.033704 8.086493 40 H 7.138330 6.440835 7.567523 2.774418 5.629776 41 H 3.369232 5.303949 4.179156 3.168277 4.521699 42 H 3.390745 8.052907 4.836581 6.932971 6.062352 43 H 2.135915 8.060548 4.146375 6.558652 4.573268 44 H 2.800119 5.152982 2.699879 3.637906 2.572083 45 H 4.103606 4.586085 3.797630 2.551769 3.016613 46 H 4.248947 7.402226 6.237015 2.666759 3.062500 47 H 4.430937 8.585877 6.843244 3.901290 2.516597 48 H 3.068131 7.892718 5.739310 3.759899 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315564 0.000000 38 H 4.714737 2.458859 0.000000 39 H 6.299517 4.958348 4.303132 0.000000 40 H 4.759597 4.299011 4.958040 2.474655 0.000000 41 H 8.217822 8.816868 10.106225 7.358978 5.454628 42 H 11.094029 12.251245 13.933197 11.597877 9.507626 43 H 9.722781 11.168872 13.144525 11.562276 9.247827 44 H 6.042604 7.113436 9.072123 8.320223 6.123758 45 H 4.824928 5.522176 7.348668 6.693015 4.614271 46 H 5.813761 6.882153 8.457146 6.374410 4.037664 47 H 5.373981 6.966351 8.862329 7.533067 5.145588 48 H 6.703993 8.113985 9.926098 8.087182 5.701106 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464556 5.974715 4.522593 0.000000 45 H 4.568105 7.197553 6.081196 1.773212 0.000000 46 H 3.496100 6.397840 6.060029 4.768069 4.402620 47 H 4.898589 6.877919 5.989140 4.920128 4.819581 48 H 3.556897 5.136200 4.548391 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301467 0.0722047 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718464866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000019 -0.000012 0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2718 2651. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000000746 -0.000000672 2 9 0.000000073 -0.000000033 -0.000000074 3 9 0.000000848 0.000001209 0.000000431 4 8 0.000000220 0.000000244 0.000000113 5 7 -0.000000481 0.000000594 0.000000397 6 7 -0.000000407 0.000000020 0.000000782 7 7 -0.000000905 0.000000781 0.000001068 8 7 -0.000000050 -0.000000334 -0.000000258 9 7 -0.000000255 -0.000000443 -0.000000028 10 6 -0.000000564 0.000000339 0.000000914 11 6 -0.000000347 0.000000133 0.000000660 12 6 -0.000000310 -0.000000168 0.000000227 13 6 0.000000064 0.000000393 0.000000017 14 6 0.000000201 -0.000000147 -0.000000312 15 6 0.000000617 -0.000000008 -0.000000501 16 6 0.000000117 -0.000000361 -0.000000490 17 6 -0.000000122 -0.000000846 -0.000000671 18 6 -0.000000064 -0.000000649 -0.000000275 19 6 -0.000000281 -0.000000463 -0.000000119 20 6 -0.000000159 -0.000000544 -0.000000312 21 6 -0.000000429 -0.000000705 -0.000000682 22 6 -0.000000459 -0.000000745 -0.000000296 23 6 -0.000000302 -0.000000436 -0.000000219 24 6 -0.000000105 -0.000000163 -0.000000379 25 6 -0.000000091 -0.000000266 -0.000000152 26 6 0.000000313 0.000000360 0.000000101 27 6 0.000000425 0.000000701 0.000000283 28 6 0.000000515 0.000000926 0.000000455 29 6 0.000000578 0.000000847 0.000000263 30 6 0.000000372 0.000000509 0.000000192 31 6 0.000000231 0.000000318 0.000000129 32 1 -0.000000694 0.000000551 0.000001150 33 1 -0.000000311 0.000000364 0.000000813 34 1 0.000000132 0.000000102 0.000000042 35 1 0.000000132 -0.000000271 -0.000000365 36 1 -0.000000281 -0.000001116 -0.000000732 37 1 -0.000000524 -0.000000989 -0.000000489 38 1 -0.000000588 -0.000000951 -0.000000325 39 1 0.000000116 -0.000000018 -0.000000040 40 1 0.000000153 -0.000000053 -0.000000172 41 1 0.000000491 0.000000781 0.000000286 42 1 0.000000686 0.000001016 0.000000373 43 1 0.000000329 0.000000444 0.000000142 44 1 -0.000000320 -0.000000143 0.000000170 45 1 -0.000000420 -0.000000178 0.000000199 46 1 0.000000663 0.000000145 -0.000000460 47 1 0.000000667 -0.000000172 -0.000000748 48 1 0.000000725 0.000000171 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000488 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 0.000000056 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.14D-11 DEPred=-2.37D-11 R=-4.80D-01 Trust test=-4.80D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.46702065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 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0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.762850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371021 9.380284 -0.060154 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201020 5.099611 6 7 0 2.097948 10.929552 5.983429 7 7 0 2.721410 12.601924 4.591104 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759682 4.203433 11.983764 10 6 0 3.035314 11.794291 5.636906 11 6 0 1.504530 12.195405 4.278947 12 6 0 -0.112848 10.439031 5.104451 13 6 0 -0.055269 9.197291 4.171211 14 6 0 -1.348768 8.336827 4.372331 15 6 0 -1.355675 7.109366 3.451679 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181127 7.280780 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978825 4.687697 11.271180 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106617 6.377067 10.065287 22 6 0 0.822428 5.801261 10.916239 23 6 0 2.016667 5.281563 10.396190 24 6 0 2.265149 5.349556 9.018675 25 6 0 1.326789 5.924731 8.175832 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176792 9.302225 1.959867 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509842 0.036801 30 6 0 -0.808047 10.865455 0.782489 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978294 11.847487 6.164117 33 1 0 0.877795 12.587143 3.489897 34 1 0 0.930484 8.013150 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731217 7.072877 8.956083 37 1 0 -1.014771 6.796931 10.485665 38 1 0 0.635302 5.758303 11.983833 39 1 0 3.189816 4.949203 8.616823 40 1 0 1.514913 5.971668 7.109110 41 1 0 1.957088 8.698099 2.405430 42 1 0 0.430832 10.827309 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093210 4.816804 45 1 0 -0.267781 10.114797 6.135104 46 1 0 -0.468124 6.498716 3.631735 47 1 0 -2.243969 6.499160 3.635056 48 1 0 -1.360423 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435511 3.911127 5.614114 2.839501 0.000000 6 N 5.901492 5.210505 6.244974 3.094265 1.350156 7 N 7.622758 5.378588 5.668858 4.478067 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368179 9 N 9.351331 12.707426 13.182721 9.039079 10.166477 10 C 7.187347 5.883307 6.222959 4.058815 2.081342 11 C 6.600492 4.068687 5.244379 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715563 6.333314 9.534108 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328091 19 C 8.191612 11.589319 12.279615 8.003524 9.164556 20 C 3.984007 7.639900 9.493464 4.770420 6.039050 21 C 4.701756 8.728510 10.848160 6.091714 7.029826 22 C 6.076025 9.956753 11.648552 6.980413 7.942015 23 C 6.766862 10.229110 11.236557 6.788439 7.994278 24 C 6.296973 9.321837 9.933938 5.631911 7.136089 25 C 4.981516 8.000391 8.992371 4.493178 6.111270 26 C 5.262792 2.376571 3.625742 2.356061 3.029704 27 C 6.423862 3.626120 2.347927 2.645131 3.669790 28 C 7.592983 4.080524 1.342497 4.030981 4.693087 29 C 7.835974 3.617952 2.350964 4.944110 5.172414 30 C 6.920040 2.344263 3.608636 4.795567 4.737566 31 C 5.599670 1.355821 4.067471 3.684480 3.704400 32 H 7.964626 6.958413 6.885635 4.787621 3.123314 33 H 6.800472 3.471053 5.011640 4.268159 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200987 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833730 37 H 4.426248 8.734588 11.373285 6.590884 7.275808 38 H 6.774122 10.818131 12.696027 8.001184 8.788906 39 H 7.122378 9.764989 9.777261 5.820682 7.467589 40 H 4.923662 7.381817 7.984356 3.644944 5.616486 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869623 4.505945 2.593898 5.987967 6.142118 43 H 7.358553 2.554592 4.508891 5.765123 5.469800 44 H 4.161921 2.314436 6.137414 3.360147 2.074141 45 H 3.484469 3.837619 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468743 4.393658 6.576746 3.938781 5.960585 48 H 4.611251 3.474216 4.883681 3.353690 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417731 6.414141 0.000000 9 N 9.165482 11.236729 7.634363 0.000000 10 C 1.321554 1.358127 5.708962 9.921111 0.000000 11 C 2.204493 1.320416 5.658978 11.327910 2.085245 12 C 2.429163 3.602034 3.377889 10.060027 3.468596 13 C 3.304726 4.413365 2.976945 10.026388 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738562 6.934631 3.173094 10.363774 6.782664 16 C 4.688482 6.419890 1.304078 8.895240 5.961918 17 C 5.991108 8.019421 2.306489 7.761468 7.307836 18 C 5.207085 7.343689 1.378451 6.864030 6.510043 19 C 8.227819 10.359761 6.488553 1.162767 9.069284 20 C 5.596153 7.837637 2.462670 5.394483 6.811163 21 C 6.499754 8.758611 3.732139 4.832547 7.669981 22 C 7.229034 9.479582 4.877439 3.510004 8.287619 23 C 7.167904 9.369278 5.090806 2.592462 8.130440 24 C 6.354292 8.509312 4.251787 3.512689 7.318751 25 C 5.518111 7.705851 2.870714 4.835513 6.619436 26 C 4.054975 4.392932 4.434675 11.366156 4.686262 27 C 4.436866 4.494138 5.194004 11.538957 4.815093 28 C 5.530628 5.086081 6.543594 12.854693 5.677261 29 C 6.223346 5.561140 7.216237 13.942412 6.358482 30 C 5.958078 5.475211 6.695392 13.809970 6.260952 31 C 4.942621 4.912740 5.369343 12.587759 5.475548 32 H 2.100226 2.150186 6.322134 9.609768 1.081661 33 H 3.233278 2.147509 6.161340 12.277526 3.145338 34 H 3.209975 4.980021 1.939928 8.177894 4.338847 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857948 8.908116 3.349940 7.715720 8.158527 37 H 6.858404 9.077601 4.072209 5.636128 8.055263 38 H 8.055185 10.287829 5.836283 3.489896 9.081668 39 H 6.625067 8.659674 4.892241 3.495313 7.467195 40 H 5.117392 7.194184 2.523082 5.650477 6.195316 41 H 4.219159 4.538856 4.937982 10.732934 4.603414 42 H 7.173526 6.291071 8.289605 14.944962 7.188412 43 H 6.753631 6.154166 7.454869 14.720718 7.032638 44 H 3.256413 3.964564 4.097182 10.995531 4.117108 45 H 2.506693 4.183898 2.765157 9.239671 3.738896 46 H 5.634492 6.952889 2.992046 9.638416 6.658671 47 H 6.632909 7.925449 3.468257 10.536371 7.740584 48 H 6.093626 6.953548 4.180960 11.328242 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364871 8.981360 8.941573 8.924031 9.262665 20 C 7.375878 5.370804 5.290337 4.935094 5.478707 21 C 8.362451 6.411669 6.534251 6.147629 6.770245 22 C 9.241428 7.494034 7.602551 7.346150 7.885108 23 C 9.245764 7.690047 7.640433 7.546368 7.933460 24 C 8.361172 6.846808 6.609638 6.600961 6.870134 25 C 7.385029 5.646667 5.353197 5.238648 5.560270 26 C 3.315800 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667086 28 C 4.395228 4.725833 3.809248 4.771639 4.660696 29 C 4.718083 5.085877 4.353233 5.125937 5.099414 30 C 4.397953 4.398238 3.851348 4.424174 4.640332 31 C 3.703080 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878674 5.915732 34 H 4.348769 2.649794 1.923948 2.490864 3.089808 35 H 4.926142 2.741780 2.169481 1.093748 2.155305 36 H 8.127572 5.746470 5.879526 4.951718 5.673791 37 H 8.603124 6.560170 6.823101 6.313136 7.049170 38 H 10.077555 8.354331 8.563913 8.277698 8.864932 39 H 8.611899 7.306337 6.952718 7.077461 7.211553 40 H 6.837019 5.160000 4.636957 4.613525 4.786590 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551335 6.133885 5.437069 6.177025 6.063775 43 H 5.053262 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727101 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557758 30 C 5.873344 8.218709 7.969336 12.748244 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741480 7.896112 7.011026 8.851193 7.099616 33 H 5.736687 7.635838 7.223042 11.285563 8.081095 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058281 9.635940 13.949759 10.628322 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392240 5.150887 5.019918 9.901028 6.141737 45 H 2.548462 3.918942 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574518 5.087114 47 H 2.691467 4.483715 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.939998 6.727507 27 C 8.712148 9.622834 9.383105 8.163019 7.075888 28 C 10.095525 11.006741 10.743114 9.501266 8.438003 29 C 10.854730 11.865664 11.728577 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144933 31 C 8.979944 10.114068 10.200404 9.159586 7.895192 32 H 7.863277 8.312581 8.054178 7.301128 6.793858 33 H 9.097795 10.059911 10.117580 9.212752 8.157654 34 H 5.122233 6.015256 5.862930 4.746649 3.557327 35 H 6.804018 8.074536 8.405271 7.547484 6.171945 36 H 2.933088 4.252953 5.274952 5.285586 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061623 8.690715 7.419074 6.433226 42 H 11.932222 12.932250 12.766460 11.558675 10.435728 43 H 11.063351 12.226197 12.334886 11.287929 10.022118 44 H 7.104902 8.264782 8.581044 7.804156 6.566970 45 H 5.426134 6.531033 6.836352 6.118679 4.925837 46 H 6.444849 7.430745 7.308454 6.149022 4.919349 47 H 6.777245 7.931297 8.083842 7.115974 5.805078 48 H 7.833631 8.935936 8.936109 7.822000 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661078 5.657075 6.495038 7.264906 7.268794 33 H 3.144004 3.636080 4.050618 4.069370 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605192 10.031166 9.213570 37 H 8.343085 9.152523 10.522669 11.167963 10.523652 38 H 10.065109 10.645774 12.031843 12.861321 12.395014 39 H 8.165880 8.204641 9.489146 10.621786 10.600082 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980160 4.918414 4.974908 4.042825 45 H 3.462139 4.492180 5.717541 6.138478 5.431931 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517466 0.000000 33 H 3.127972 4.160725 0.000000 34 H 4.436906 4.969708 4.928098 0.000000 35 H 2.830112 7.123372 4.804311 3.491885 0.000000 36 H 7.853696 8.695372 8.562201 5.242910 5.204746 37 H 9.145787 8.313519 9.276267 5.649032 6.816194 38 H 11.047807 9.062166 10.901322 7.037900 8.943670 39 H 9.458340 7.363681 9.485196 5.033745 8.086503 40 H 7.138372 6.441002 7.567638 2.774482 5.629787 41 H 3.369232 5.303928 4.179187 3.168276 4.521699 42 H 3.390745 8.052871 4.836593 6.932970 6.062349 43 H 2.135914 8.060521 4.146364 6.558652 4.573265 44 H 2.800123 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551769 3.016625 46 H 4.248954 7.402225 6.237031 2.666748 3.062500 47 H 4.430939 8.585878 6.843246 3.901285 2.516595 48 H 3.068137 7.892707 5.739318 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359025 5.454682 42 H 11.094025 12.251209 13.933173 11.597918 9.507667 43 H 9.722771 11.168833 13.144499 11.562313 9.247864 44 H 6.042571 7.113361 9.072074 8.320281 6.123822 45 H 4.824905 5.522102 7.348621 6.693076 4.614348 46 H 5.813770 6.882159 8.457145 6.374372 4.037618 47 H 5.374001 6.966379 8.862345 7.533019 5.145532 48 H 6.704004 8.113989 9.926097 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974722 4.522599 0.000000 45 H 4.568102 7.197554 6.081200 1.773211 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716237456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000021 0.000013 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2871 33. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 0.000000001 -0.000000818 -0.000000616 2 9 0.000000024 0.000000020 -0.000000015 3 9 0.000000722 0.000001237 0.000000523 4 8 0.000000146 0.000000338 0.000000113 5 7 -0.000000422 -0.000000229 0.000000608 6 7 -0.000000648 0.000000432 0.000000620 7 7 -0.000000290 0.000000226 0.000001060 8 7 0.000000145 -0.000000301 -0.000000342 9 7 -0.000000374 -0.000000381 -0.000000118 10 6 -0.000000564 0.000000715 0.000000932 11 6 -0.000000517 0.000000726 0.000000934 12 6 -0.000000265 0.000000119 0.000000202 13 6 0.000000133 -0.000000161 0.000000031 14 6 0.000000241 -0.000000093 -0.000000318 15 6 0.000000554 0.000000030 -0.000000520 16 6 -0.000000074 -0.000000362 -0.000000380 17 6 -0.000000306 -0.000000866 -0.000000562 18 6 -0.000000190 -0.000000518 -0.000000529 19 6 -0.000000315 -0.000000401 -0.000000170 20 6 -0.000000172 -0.000000543 -0.000000387 21 6 -0.000000383 -0.000000860 -0.000000231 22 6 -0.000000499 -0.000000742 -0.000000347 23 6 -0.000000197 -0.000000506 -0.000000227 24 6 0.000000043 -0.000000246 -0.000000046 25 6 0.000000029 -0.000000195 -0.000000290 26 6 0.000000203 0.000000412 0.000000128 27 6 0.000000459 0.000000699 0.000000257 28 6 0.000000699 0.000000898 0.000000254 29 6 0.000000545 0.000000840 0.000000340 30 6 0.000000369 0.000000536 0.000000158 31 6 0.000000252 0.000000254 0.000000062 32 1 -0.000000766 0.000000519 0.000001112 33 1 -0.000000467 0.000000428 0.000000656 34 1 0.000000099 0.000000152 0.000000008 35 1 0.000000170 -0.000000239 -0.000000355 36 1 -0.000000370 -0.000001062 -0.000000778 37 1 -0.000000542 -0.000001053 -0.000000498 38 1 -0.000000621 -0.000000969 -0.000000406 39 1 0.000000105 0.000000038 -0.000000094 40 1 0.000000206 -0.000000050 -0.000000218 41 1 0.000000485 0.000000751 0.000000315 42 1 0.000000681 0.000001025 0.000000370 43 1 0.000000345 0.000000450 0.000000114 44 1 -0.000000374 -0.000000115 0.000000195 45 1 -0.000000383 -0.000000254 0.000000119 46 1 0.000000691 0.000000129 -0.000000440 47 1 0.000000682 -0.000000180 -0.000000757 48 1 0.000000710 0.000000170 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001237 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000049 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -3.64D-12 DEPred=-2.76D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.60394617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 -0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 -0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00268 D9 3.11226 -0.00000 0.00000 -0.00000 -0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00001 0.00001 -0.00410 D11 -3.13705 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0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.669210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962508 7.976554 6.690075 2 9 0 -2.017277 10.804809 2.789889 3 9 0 2.371007 9.380268 -0.060163 4 8 0 1.086109 8.435269 4.457240 5 7 0 1.114044 11.201009 5.099613 6 7 0 2.097948 10.929539 5.983445 7 7 0 2.721446 12.601887 4.591109 8 7 0 -0.484289 7.381163 6.490651 9 7 0 3.759698 4.203465 11.983766 10 6 0 3.035329 11.794262 5.636923 11 6 0 1.504562 12.195383 4.278945 12 6 0 -0.112843 10.439034 5.104448 13 6 0 -0.055273 9.197291 4.171209 14 6 0 -1.348776 8.336834 4.372333 15 6 0 -1.355695 7.109376 3.451678 16 6 0 -1.468510 7.891454 5.803969 17 6 0 -2.181135 7.280766 8.049666 18 6 0 -0.860609 7.035203 7.770817 19 6 0 2.978837 4.687724 11.271181 20 6 0 0.126610 6.441840 8.683643 21 6 0 -0.106639 6.377025 10.065281 22 6 0 0.822410 5.801227 10.916233 23 6 0 2.016675 5.281581 10.396191 24 6 0 2.265178 5.349619 9.018681 25 6 0 1.326813 5.924787 8.175839 26 6 0 0.059173 9.650888 2.719799 27 6 0 1.176782 9.302216 1.959861 28 6 0 1.284507 9.731896 0.645651 29 6 0 0.311468 10.509838 0.036797 30 6 0 -0.808050 10.865458 0.782488 31 6 0 -0.913195 10.435053 2.095241 32 1 0 3.978303 11.847452 6.164143 33 1 0 0.877841 12.587121 3.489885 34 1 0 0.930477 8.013150 5.323459 35 1 0 -2.212019 8.965312 4.135453 36 1 0 -2.731226 7.072857 8.956076 37 1 0 -1.014814 6.796847 10.485656 38 1 0 0.635267 5.758234 11.983823 39 1 0 3.189864 4.949306 8.616834 40 1 0 1.514955 5.971757 7.109121 41 1 0 1.957076 8.698087 2.405423 42 1 0 0.430825 10.827304 -0.992946 43 1 0 -1.601443 11.471653 0.359181 44 1 0 -0.937897 11.093221 4.816798 45 1 0 -0.267784 10.114801 6.135101 46 1 0 -0.468145 6.498721 3.631728 47 1 0 -2.243990 6.499173 3.635059 48 1 0 -1.360448 7.415301 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909576 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646211 4.245678 4.790711 0.000000 5 N 5.435527 3.911134 5.614120 2.839496 0.000000 6 N 5.901497 5.210512 6.244998 3.094270 1.350156 7 N 7.622775 5.378604 5.668860 4.478053 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368167 9 N 9.351333 12.707421 13.182715 9.039073 10.166448 10 C 7.187355 5.883319 6.222980 4.058811 2.081342 11 C 6.600514 4.068702 5.244374 3.787525 1.347138 12 C 4.086393 3.019576 5.827838 2.423105 1.444259 13 C 4.035703 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717669 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256625 17 C 1.715562 6.333323 9.534109 4.991321 5.910103 18 C 2.544038 6.352751 8.790160 4.090194 5.328088 19 C 8.191613 11.589314 12.279609 8.003519 9.164529 20 C 3.984008 7.639901 9.493463 4.770418 6.039039 21 C 4.701755 8.728524 10.848171 6.091727 7.029847 22 C 6.076025 9.956763 11.648561 6.980423 7.942026 23 C 6.766864 10.229108 11.236553 6.788434 7.994254 24 C 6.296975 9.321822 9.933919 5.631890 7.136033 25 C 4.981518 8.000375 8.992353 4.493154 6.111215 26 C 5.262798 2.376571 3.625742 2.356062 3.029710 27 C 6.423864 3.626120 2.347927 2.645132 3.669795 28 C 7.592985 4.080524 1.342497 4.030982 4.693094 29 C 7.835978 3.617952 2.350964 4.944110 5.172423 30 C 6.920046 2.344263 3.608636 4.795567 4.737575 31 C 5.599678 1.355821 4.067471 3.684480 3.704408 32 H 7.964629 6.958425 6.885665 4.787619 3.123314 33 H 6.800501 3.471071 5.011616 4.268141 2.137364 34 H 4.126053 4.785561 5.738251 0.976084 3.200976 35 H 2.840242 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242862 10.613646 6.055389 6.833743 37 H 4.426247 8.734617 11.373309 6.590911 7.275860 38 H 6.774121 10.818149 12.696044 8.001202 8.788935 39 H 7.122381 9.764963 9.777230 5.820648 7.467507 40 H 4.923666 7.381790 7.984323 3.644897 5.616399 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869627 4.505946 2.593898 5.987968 6.142127 43 H 7.358562 2.554592 4.508891 5.765124 5.469810 44 H 4.161950 2.314433 6.137410 3.360147 2.074142 45 H 3.484485 3.837614 6.773777 2.732960 2.039983 46 H 4.214181 4.653052 5.476692 2.616753 5.173927 47 H 3.468724 4.393656 6.576745 3.938782 5.960585 48 H 4.611239 3.474210 4.883682 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414122 0.000000 9 N 9.165442 11.236674 7.634363 0.000000 10 C 1.321554 1.358126 5.708941 9.921055 0.000000 11 C 2.204493 1.320416 5.658965 11.327870 2.085245 12 C 2.429163 3.602034 3.377885 10.060016 3.468597 13 C 3.304731 4.413362 2.976943 10.026383 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173101 10.363787 6.782665 16 C 4.688475 6.419887 1.304078 8.895241 5.961911 17 C 5.991107 8.019429 2.306489 7.761470 7.307836 18 C 5.207073 7.343679 1.378452 6.864031 6.510028 19 C 8.227781 10.359711 6.488554 1.162767 9.069231 20 C 5.596132 7.837614 2.462670 5.394484 6.811136 21 C 6.499767 8.758626 3.732143 4.832547 7.669992 22 C 7.229038 9.479584 4.877442 3.510004 8.287617 23 C 7.167870 9.369235 5.090806 2.592462 8.130394 24 C 6.354222 8.509229 4.251785 3.512689 7.318665 25 C 5.518042 7.705774 2.870711 4.835513 6.619355 26 C 4.054989 4.392937 4.434673 11.366151 4.686274 27 C 4.436886 4.494139 5.194003 11.538951 4.815109 28 C 5.530650 5.086087 6.543593 12.854687 5.677282 29 C 6.223366 5.561153 7.216236 13.942406 6.358504 30 C 5.958095 5.475228 6.695391 13.809964 6.260973 31 C 4.942634 4.912754 5.369342 12.587754 5.475564 32 H 2.100226 2.150186 6.322110 9.609700 1.081661 33 H 3.233277 2.147509 6.161331 12.277492 3.145338 34 H 3.209968 4.980002 1.939925 8.177890 4.338833 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857948 8.908128 3.349940 7.715725 8.158529 37 H 6.858450 9.077655 4.072217 5.636127 8.055311 38 H 8.055208 10.287855 5.836287 3.489895 9.081689 39 H 6.624968 8.659554 4.892237 3.495315 7.467073 40 H 5.117288 7.194070 2.523075 5.650477 6.195198 41 H 4.219179 4.538849 4.937980 10.732927 4.603426 42 H 7.173548 6.291086 8.289605 14.944955 7.188436 43 H 6.753646 6.154187 7.454869 14.720712 7.032659 44 H 3.256411 3.964568 4.097184 10.995525 4.117109 45 H 2.506688 4.183898 2.765153 9.239664 3.738894 46 H 5.634497 6.952880 2.992057 9.638433 6.658671 47 H 6.632909 7.925447 3.468264 10.536387 7.740583 48 H 6.093635 6.953549 4.180967 11.328256 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208062 4.788193 4.820247 3.915466 4.674635 18 C 6.664432 4.388022 4.275555 3.671817 4.348053 19 C 10.364835 8.981351 8.941568 8.924032 9.262677 20 C 7.375865 5.370805 5.290337 4.935095 5.478712 21 C 8.362472 6.411694 6.534266 6.147634 6.770245 22 C 9.241437 7.494052 7.602561 7.346154 7.885111 23 C 9.245735 7.690040 7.640429 7.546369 7.933471 24 C 8.361107 6.846777 6.609619 6.600959 6.870152 25 C 7.384968 5.646634 5.353177 5.238645 5.560287 26 C 3.315801 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395227 4.725833 3.809248 4.771639 4.660694 29 C 4.718088 5.085876 4.353233 5.125937 5.099411 30 C 4.397964 4.398237 3.851348 4.424174 4.640329 31 C 3.703090 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626672 7.632717 33 H 1.081136 2.864009 3.581320 4.878675 5.915728 34 H 4.348753 2.649792 1.923947 2.490864 3.089814 35 H 4.926146 2.741777 2.169480 1.093748 2.155305 36 H 8.127590 5.746487 5.879532 4.951717 5.673783 37 H 8.603180 6.560220 6.823130 6.313146 7.049164 38 H 10.077585 8.354362 8.563931 8.277704 8.864932 39 H 8.611803 7.306288 6.952688 7.077456 7.211576 40 H 6.836924 5.159943 4.636919 4.613519 4.786616 41 H 3.993236 3.821021 2.723372 3.863664 3.820092 42 H 5.551341 6.133884 5.437069 6.177025 6.063772 43 H 5.053277 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063202 4.221517 2.782765 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701277 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979349 4.407667 3.774771 2.452764 2.424661 23 C 6.328227 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943482 3.764160 2.453807 2.424597 25 C 4.160213 3.763017 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761995 10.309392 6.772738 27 C 4.874935 7.242071 6.561823 10.547115 7.381996 28 C 6.129810 8.534527 7.914648 11.883447 8.762107 29 C 6.579098 8.991442 8.559317 12.931483 9.557758 30 C 5.873345 8.218714 7.969339 12.748240 9.103310 31 C 4.531328 6.856556 6.616185 11.505546 7.773930 32 H 6.741470 7.896106 7.011006 8.851129 7.099582 33 H 5.736692 7.635858 7.223044 11.285532 8.081086 34 H 2.449661 4.201276 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829306 2.743817 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882602 4.633901 2.675541 3.408173 40 H 3.780175 4.032271 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949754 10.628322 43 H 6.517762 8.777422 8.669675 13.640836 9.878354 44 H 3.392251 5.150911 5.019931 9.901023 6.141744 45 H 2.548463 3.918957 3.537079 8.146965 4.487902 46 H 2.767502 4.802510 4.192123 8.574535 5.087123 47 H 2.691465 4.483702 4.393809 9.427069 5.577744 48 H 3.436175 5.707915 5.404759 10.243034 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043741 9.087571 9.047079 7.939980 6.727489 27 C 8.712161 9.622843 9.383101 8.163000 7.075869 28 C 10.095537 11.006750 10.743109 9.501248 8.437985 29 C 10.854743 11.865674 11.728574 10.541304 9.396681 30 C 10.334808 11.445420 11.470922 10.378058 9.144917 31 C 8.979959 10.114078 10.200401 9.159570 7.895176 32 H 7.863281 8.312572 8.054121 7.301028 6.793767 33 H 9.097820 10.059925 10.117555 9.212694 8.157600 34 H 5.122245 6.015265 5.862926 4.746630 3.557304 35 H 6.804022 8.074539 8.405271 7.547480 6.171940 36 H 2.933083 4.252951 5.274957 5.285596 4.288883 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265572 9.061631 8.690710 7.419053 6.433205 42 H 11.932235 12.932260 12.766456 11.558658 10.435712 43 H 11.063365 12.226208 12.334883 11.287914 10.022103 44 H 7.104933 8.264805 8.581042 7.804132 6.566946 45 H 5.426164 6.531055 6.836348 6.118651 4.925806 46 H 6.444851 7.430750 7.308469 6.149045 4.919372 47 H 6.777237 7.931294 8.083854 7.116000 5.805104 48 H 7.833633 8.935941 8.936121 7.822016 6.540076 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657096 6.495065 7.264934 7.268817 33 H 3.143996 3.636060 4.050599 4.069361 3.624410 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999206 5.054950 4.101714 36 H 7.302309 8.318028 9.605194 10.031169 9.213575 37 H 8.343113 9.152549 10.522694 11.167989 10.523680 38 H 10.065127 10.645791 12.031860 12.861338 12.395032 39 H 8.165850 8.204609 9.489115 10.621756 10.600054 40 H 5.909438 6.141759 7.481190 8.488836 8.328923 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323527 3.655203 4.737285 5.442461 5.225141 47 H 4.009435 4.729167 5.642459 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517484 0.000000 33 H 3.127977 4.160726 0.000000 34 H 4.436905 4.969694 4.928080 0.000000 35 H 2.830113 7.123370 4.804319 3.491884 0.000000 36 H 7.853703 8.695368 8.562226 5.242912 5.204745 37 H 9.145815 8.313561 9.276327 5.649056 6.816204 38 H 11.047825 9.062182 10.901355 7.037915 8.943675 39 H 9.458313 7.363541 9.485108 5.033715 8.086496 40 H 7.138341 6.440874 7.567551 2.774435 5.629779 41 H 3.369232 5.303946 4.179162 3.168277 4.521699 42 H 3.390745 8.052902 4.836584 6.932971 6.062351 43 H 2.135914 8.060545 4.146375 6.558652 4.573267 44 H 2.800119 5.152982 2.699877 3.637906 2.572083 45 H 4.103606 4.586085 3.797629 2.551770 3.016615 46 H 4.248949 7.402226 6.237019 2.666757 3.062500 47 H 4.430937 8.585877 6.843245 3.901289 2.516597 48 H 3.068133 7.892716 5.739312 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315571 0.000000 38 H 4.714740 2.458859 0.000000 39 H 6.299513 4.958348 4.303132 0.000000 40 H 4.759592 4.299011 4.958040 2.474656 0.000000 41 H 8.217822 8.816860 10.106219 7.358991 5.454643 42 H 11.094028 12.251235 13.933191 11.597889 9.507638 43 H 9.722778 11.168861 13.144518 11.562286 9.247837 44 H 6.042597 7.113417 9.072110 8.320238 6.123775 45 H 4.824922 5.522156 7.348655 6.693031 4.614292 46 H 5.813763 6.882155 8.457147 6.374401 4.037653 47 H 5.373986 6.966359 8.862334 7.533056 5.145575 48 H 6.703996 8.113986 9.926099 8.087176 5.701100 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974716 4.522594 0.000000 45 H 4.568105 7.197553 6.081196 1.773212 0.000000 46 H 3.496102 6.397842 6.060031 4.768069 4.402619 47 H 4.898590 6.877920 5.989140 4.920128 4.819581 48 H 3.556896 5.136201 4.548393 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717892044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000014 -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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2654 424. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3099. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2434 609. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000175 -0.000000756 -0.000000667 2 9 0.000000055 -0.000000025 -0.000000075 3 9 0.000000829 0.000001213 0.000000447 4 8 0.000000214 0.000000269 0.000000089 5 7 -0.000000448 0.000000672 0.000000493 6 7 -0.000000344 -0.000000082 0.000000767 7 7 -0.000000962 0.000000832 0.000001060 8 7 -0.000000020 -0.000000338 -0.000000278 9 7 -0.000000290 -0.000000430 -0.000000055 10 6 -0.000000667 0.000000305 0.000000950 11 6 -0.000000290 0.000000111 0.000000519 12 6 -0.000000339 -0.000000134 0.000000264 13 6 0.000000087 0.000000345 0.000000040 14 6 0.000000214 -0.000000166 -0.000000306 15 6 0.000000621 -0.000000004 -0.000000503 16 6 0.000000089 -0.000000353 -0.000000441 17 6 -0.000000129 -0.000000839 -0.000000684 18 6 -0.000000096 -0.000000618 -0.000000312 19 6 -0.000000316 -0.000000428 -0.000000155 20 6 -0.000000168 -0.000000532 -0.000000363 21 6 -0.000000398 -0.000000743 -0.000000551 22 6 -0.000000385 -0.000000775 -0.000000332 23 6 -0.000000302 -0.000000438 -0.000000224 24 6 -0.000000102 -0.000000181 -0.000000250 25 6 -0.000000022 -0.000000288 -0.000000170 26 6 0.000000319 0.000000354 0.000000135 27 6 0.000000461 0.000000689 0.000000262 28 6 0.000000520 0.000000935 0.000000419 29 6 0.000000578 0.000000837 0.000000283 30 6 0.000000384 0.000000511 0.000000176 31 6 0.000000207 0.000000347 0.000000095 32 1 -0.000000670 0.000000550 0.000001170 33 1 -0.000000321 0.000000363 0.000000803 34 1 0.000000120 0.000000101 0.000000045 35 1 0.000000129 -0.000000260 -0.000000366 36 1 -0.000000309 -0.000001113 -0.000000721 37 1 -0.000000547 -0.000000993 -0.000000491 38 1 -0.000000601 -0.000000949 -0.000000363 39 1 0.000000093 0.000000002 -0.000000051 40 1 0.000000156 -0.000000048 -0.000000186 41 1 0.000000490 0.000000774 0.000000294 42 1 0.000000682 0.000001015 0.000000382 43 1 0.000000336 0.000000440 0.000000141 44 1 -0.000000325 -0.000000139 0.000000179 45 1 -0.000000406 -0.000000181 0.000000182 46 1 0.000000662 0.000000148 -0.000000457 47 1 0.000000664 -0.000000175 -0.000000747 48 1 0.000000723 0.000000173 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000488 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 0.000000051 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= 5.91D-12 DEPred=-1.67D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.14550555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 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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=-1.804034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371022 9.380284 -0.060154 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114031 11.201021 5.099610 6 7 0 2.097949 10.929554 5.983427 7 7 0 2.721408 12.601927 4.591102 8 7 0 -0.484286 7.381153 6.490649 9 7 0 3.759681 4.203430 11.983764 10 6 0 3.035314 11.794294 5.636904 11 6 0 1.504528 12.195406 4.278945 12 6 0 -0.112847 10.439031 5.104451 13 6 0 -0.055269 9.197290 4.171211 14 6 0 -1.348768 8.336827 4.372332 15 6 0 -1.355675 7.109366 3.451680 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049671 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978824 4.687695 11.271180 20 6 0 0.126611 6.441835 8.683644 21 6 0 -0.106617 6.377067 10.065287 22 6 0 0.822428 5.801260 10.916239 23 6 0 2.016667 5.281561 10.396190 24 6 0 2.265148 5.349554 9.018675 25 6 0 1.326788 5.924730 8.175832 26 6 0 0.059179 9.650889 2.719802 27 6 0 1.176792 9.302225 1.959867 28 6 0 1.284518 9.731905 0.645657 29 6 0 0.311476 10.509841 0.036801 30 6 0 -0.808046 10.865455 0.782489 31 6 0 -0.913192 10.435049 2.095242 32 1 0 3.978293 11.847491 6.164114 33 1 0 0.877792 12.587143 3.489896 34 1 0 0.930484 8.013149 5.323460 35 1 0 -2.212014 8.965299 4.135445 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014770 6.796932 10.485666 38 1 0 0.635303 5.758303 11.983834 39 1 0 3.189814 4.949199 8.616822 40 1 0 1.514912 5.971666 7.109110 41 1 0 1.957089 8.698099 2.405430 42 1 0 0.430833 10.827309 -0.992942 43 1 0 -1.601442 11.471645 0.359180 44 1 0 -0.937909 11.093210 4.816805 45 1 0 -0.267780 10.114797 6.135105 46 1 0 -0.468124 6.498716 3.631736 47 1 0 -2.243968 6.499160 3.635057 48 1 0 -1.360423 7.415289 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909564 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435511 3.911126 5.614113 2.839502 0.000000 6 N 5.901493 5.210505 6.244972 3.094265 1.350156 7 N 7.622758 5.378586 5.668857 4.478068 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368180 9 N 9.351331 12.707427 13.182722 9.039079 10.166480 10 C 7.187347 5.883306 6.222957 4.058816 2.081342 11 C 6.600491 4.068685 5.244378 3.787539 1.347137 12 C 4.086374 3.019578 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333314 9.534109 4.991318 5.910094 18 C 2.544038 6.352748 8.790161 4.090194 5.328092 19 C 8.191612 11.589319 12.279615 8.003525 9.164559 20 C 3.984007 7.639901 9.493465 4.770420 6.039052 21 C 4.701756 8.728510 10.848160 6.091714 7.029827 22 C 6.076025 9.956753 11.648552 6.980414 7.942016 23 C 6.766862 10.229111 11.236558 6.788439 7.994280 24 C 6.296973 9.321838 9.933938 5.631912 7.136092 25 C 4.981516 8.000391 8.992372 4.493178 6.111273 26 C 5.262792 2.376571 3.625742 2.356061 3.029704 27 C 6.423862 3.626120 2.347927 2.645131 3.669789 28 C 7.592983 4.080524 1.342497 4.030981 4.693086 29 C 7.835974 3.617952 2.350964 4.944109 5.172413 30 C 6.920040 2.344263 3.608636 4.795567 4.737565 31 C 5.599670 1.355821 4.067471 3.684480 3.704399 32 H 7.964627 6.958412 6.885633 4.787622 3.123314 33 H 6.800471 3.471051 5.011640 4.268159 2.137364 34 H 4.126052 4.785562 5.738250 0.976084 3.200988 35 H 2.840240 2.287402 6.227318 3.355911 4.121970 36 H 2.450495 7.242853 10.613647 6.055386 6.833731 37 H 4.426248 8.734588 11.373285 6.590884 7.275809 38 H 6.774122 10.818131 12.696027 8.001184 8.788907 39 H 7.122378 9.764990 9.777262 5.820683 7.467592 40 H 4.923661 7.381818 7.984357 3.644945 5.616489 41 H 6.563624 4.514596 2.591490 2.244462 3.772793 42 H 8.869623 4.505945 2.593898 5.987967 6.142117 43 H 7.358553 2.554592 4.508891 5.765123 5.469799 44 H 4.161919 2.314437 6.137415 3.360147 2.074141 45 H 3.484469 3.837621 6.773774 2.732956 2.039984 46 H 4.214192 4.653057 5.476699 2.616750 5.173929 47 H 3.468744 4.393658 6.576747 3.938781 5.960585 48 H 4.611251 3.474216 4.883681 3.353689 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417733 6.414143 0.000000 9 N 9.165486 11.236734 7.634363 0.000000 10 C 1.321554 1.358127 5.708965 9.921117 0.000000 11 C 2.204493 1.320416 5.658979 11.327913 2.085245 12 C 2.429163 3.602033 3.377889 10.060027 3.468596 13 C 3.304726 4.413365 2.976946 10.026389 4.294692 14 C 4.604098 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173093 10.363773 6.782664 16 C 4.688483 6.419891 1.304078 8.895240 5.961919 17 C 5.991110 8.019422 2.306489 7.761468 7.307838 18 C 5.207087 7.343691 1.378451 6.864030 6.510046 19 C 8.227823 10.359766 6.488553 1.162767 9.069289 20 C 5.596156 7.837640 2.462669 5.394483 6.811167 21 C 6.499756 8.758613 3.732139 4.832547 7.669984 22 C 7.229037 9.479585 4.877439 3.510004 8.287623 23 C 7.167908 9.369282 5.090806 2.592462 8.130445 24 C 6.354296 8.509317 4.251787 3.512689 7.318757 25 C 5.518115 7.705855 2.870714 4.835513 6.619441 26 C 4.054974 4.392932 4.434675 11.366156 4.686261 27 C 4.436865 4.494137 5.194005 11.538957 4.815092 28 C 5.530626 5.086080 6.543595 12.854693 5.677259 29 C 6.223344 5.561138 7.216238 13.942413 6.358480 30 C 5.958077 5.475209 6.695392 13.809970 6.260950 31 C 4.942620 4.912738 5.369343 12.587759 5.475547 32 H 2.100226 2.150186 6.322137 9.609775 1.081661 33 H 3.233278 2.147509 6.161340 12.277529 3.145338 34 H 3.209976 4.980023 1.939929 8.177895 4.338849 35 H 5.084202 6.145839 3.322882 10.951376 6.147523 36 H 6.857949 8.908117 3.349940 7.715720 8.158528 37 H 6.858406 9.077603 4.072209 5.636128 8.055265 38 H 8.055187 10.287832 5.836283 3.489896 9.081671 39 H 6.625072 8.659680 4.892241 3.495313 7.467202 40 H 5.117397 7.194189 2.523082 5.650477 6.195322 41 H 4.219158 4.538856 4.937982 10.732934 4.603413 42 H 7.173524 6.291069 8.289606 14.944962 7.188409 43 H 6.753630 6.154164 7.454869 14.720718 7.032636 44 H 3.256413 3.964564 4.097181 10.995532 4.117108 45 H 2.506693 4.183898 2.765158 9.239670 3.738896 46 H 5.634493 6.952890 2.992046 9.638415 6.658672 47 H 6.632909 7.925449 3.468256 10.536370 7.740585 48 H 6.093626 6.953548 4.180960 11.328241 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893465 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664435 4.388017 4.275553 3.671816 4.348051 19 C 10.364874 8.981361 8.941573 8.924030 9.262665 20 C 7.375880 5.370805 5.290337 4.935094 5.478706 21 C 8.362452 6.411669 6.534251 6.147629 6.770245 22 C 9.241430 7.494034 7.602551 7.346150 7.885108 23 C 9.245767 7.690048 7.640433 7.546368 7.933460 24 C 8.361176 6.846809 6.609638 6.600961 6.870133 25 C 7.385032 5.646667 5.353198 5.238648 5.560269 26 C 3.315799 2.517401 1.524938 2.537701 2.999466 27 C 3.722369 3.583840 2.533580 3.623594 3.667087 28 C 4.395227 4.725833 3.809248 4.771639 4.660696 29 C 4.718081 5.085877 4.353233 5.125937 5.099414 30 C 4.397951 4.398238 3.851348 4.424174 4.640332 31 C 3.703078 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626676 7.632716 33 H 1.081136 2.864008 3.581326 4.878673 5.915732 34 H 4.348771 2.649794 1.923948 2.490864 3.089807 35 H 4.926141 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746470 5.879526 4.951718 5.673791 37 H 8.603125 6.560170 6.823101 6.313136 7.049170 38 H 10.077557 8.354331 8.563912 8.277698 8.864932 39 H 8.611903 7.306338 6.952719 7.077461 7.211553 40 H 6.837023 5.160002 4.636958 4.613525 4.786589 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551333 6.133885 5.437069 6.177025 6.063775 43 H 5.053260 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231915 45 H 3.303837 1.091504 2.178040 2.727102 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173011 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772738 27 C 4.874935 7.242069 6.561823 10.547121 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991439 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531326 6.856550 6.616182 11.505551 7.773930 32 H 6.741481 7.896114 7.011029 8.851200 7.099620 33 H 5.736687 7.635837 7.223042 11.285566 8.081096 34 H 2.449662 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777415 8.669672 13.640841 9.878353 44 H 3.392239 5.150885 5.019917 9.901028 6.141737 45 H 2.548463 3.918942 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574517 5.087113 47 H 2.691467 4.483715 4.393810 9.427054 5.577739 48 H 3.436175 5.707922 5.404757 10.243020 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047083 7.939999 6.727508 27 C 8.712148 9.622834 9.383106 8.163020 7.075888 28 C 10.095525 11.006741 10.743114 9.501266 8.438004 29 C 10.854730 11.865664 11.728578 10.541322 9.396698 30 C 10.334795 11.445410 11.470925 10.378075 9.144934 31 C 8.979945 10.114068 10.200404 9.159587 7.895193 32 H 7.863281 8.312586 8.054184 7.301135 6.793864 33 H 9.097796 10.059913 10.117582 9.212755 8.157656 34 H 5.122233 6.015256 5.862930 4.746649 3.557328 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061622 8.690715 7.419074 6.433226 42 H 11.932222 12.932250 12.766460 11.558675 10.435729 43 H 11.063351 12.226198 12.334886 11.287930 10.022118 44 H 7.104901 8.264781 8.581044 7.804157 6.566970 45 H 5.426134 6.531033 6.836352 6.118679 4.925838 46 H 6.444848 7.430744 7.308453 6.149021 4.919348 47 H 6.777245 7.931297 8.083841 7.115973 5.805077 48 H 7.833631 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661078 5.657074 6.495036 7.264904 7.268792 33 H 3.144004 3.636080 4.050617 4.069369 3.624405 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343085 9.152523 10.522669 11.167963 10.523652 38 H 10.065109 10.645774 12.031843 12.861321 12.395014 39 H 8.165881 8.204642 9.489147 10.621786 10.600083 40 H 5.909473 6.141796 7.481224 8.488867 8.328953 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733476 3.980161 4.918415 4.974909 4.042826 45 H 3.462139 4.492179 5.717540 6.138478 5.431931 46 H 3.323533 3.655209 4.737292 5.442468 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517465 0.000000 33 H 3.127970 4.160725 0.000000 34 H 4.436906 4.969710 4.928099 0.000000 35 H 2.830112 7.123372 4.804310 3.491885 0.000000 36 H 7.853696 8.695374 8.562200 5.242910 5.204746 37 H 9.145787 8.313521 9.276267 5.649032 6.816194 38 H 11.047807 9.062170 10.901323 7.037900 8.943670 39 H 9.458341 7.363688 9.485199 5.033746 8.086503 40 H 7.138372 6.441008 7.567640 2.774484 5.629787 41 H 3.369232 5.303927 4.179188 3.168276 4.521699 42 H 3.390745 8.052869 4.836592 6.932970 6.062349 43 H 2.135914 8.060519 4.146362 6.558652 4.573265 44 H 2.800124 5.152982 2.699870 3.637906 2.572081 45 H 4.103610 4.586088 3.797626 2.551769 3.016626 46 H 4.248955 7.402227 6.237031 2.666748 3.062500 47 H 4.430939 8.585879 6.843245 3.901284 2.516595 48 H 3.068138 7.892708 5.739317 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299501 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359025 5.454683 42 H 11.094026 12.251209 13.933173 11.597918 9.507668 43 H 9.722771 11.168833 13.144500 11.562313 9.247864 44 H 6.042569 7.113360 9.072073 8.320282 6.123823 45 H 4.824905 5.522101 7.348620 6.693077 4.614349 46 H 5.813770 6.882159 8.457145 6.374370 4.037616 47 H 5.374001 6.966379 8.862344 7.533018 5.145531 48 H 6.704004 8.113989 9.926097 8.087154 5.701076 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974723 4.522600 0.000000 45 H 4.568101 7.197554 6.081200 1.773212 0.000000 46 H 3.496107 6.397850 6.060038 4.768067 4.402617 47 H 4.898591 6.877922 5.989142 4.920124 4.819585 48 H 3.556893 5.136204 4.548398 4.419696 4.734168 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715786416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000013 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3501 3360. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2427 564. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000027 -0.000000803 -0.000000633 2 9 0.000000052 0.000000009 -0.000000015 3 9 0.000000742 0.000001230 0.000000507 4 8 0.000000166 0.000000314 0.000000130 5 7 -0.000000391 -0.000000294 0.000000527 6 7 -0.000000705 0.000000571 0.000000626 7 7 -0.000000206 0.000000245 0.000000976 8 7 0.000000093 -0.000000287 -0.000000329 9 7 -0.000000354 -0.000000388 -0.000000103 10 6 -0.000000530 0.000000629 0.000000985 11 6 -0.000000640 0.000000729 0.000001076 12 6 -0.000000237 0.000000072 0.000000163 13 6 0.000000098 -0.000000095 0.000000033 14 6 0.000000229 -0.000000095 -0.000000323 15 6 0.000000561 0.000000020 -0.000000511 16 6 -0.000000033 -0.000000386 -0.000000387 17 6 -0.000000267 -0.000000869 -0.000000576 18 6 -0.000000152 -0.000000548 -0.000000503 19 6 -0.000000311 -0.000000416 -0.000000160 20 6 -0.000000168 -0.000000540 -0.000000390 21 6 -0.000000396 -0.000000843 -0.000000293 22 6 -0.000000506 -0.000000734 -0.000000336 23 6 -0.000000193 -0.000000503 -0.000000226 24 6 0.000000020 -0.000000234 -0.000000098 25 6 0.000000006 -0.000000191 -0.000000276 26 6 0.000000201 0.000000402 0.000000114 27 6 0.000000445 0.000000703 0.000000273 28 6 0.000000681 0.000000899 0.000000284 29 6 0.000000554 0.000000840 0.000000322 30 6 0.000000361 0.000000536 0.000000171 31 6 0.000000239 0.000000246 0.000000089 32 1 -0.000000750 0.000000531 0.000001104 33 1 -0.000000455 0.000000435 0.000000664 34 1 0.000000106 0.000000154 0.000000009 35 1 0.000000166 -0.000000236 -0.000000360 36 1 -0.000000365 -0.000001064 -0.000000770 37 1 -0.000000538 -0.000001052 -0.000000498 38 1 -0.000000622 -0.000000968 -0.000000389 39 1 0.000000110 0.000000036 -0.000000090 40 1 0.000000200 -0.000000051 -0.000000197 41 1 0.000000480 0.000000757 0.000000309 42 1 0.000000683 0.000001027 0.000000364 43 1 0.000000341 0.000000452 0.000000116 44 1 -0.000000374 -0.000000118 0.000000189 45 1 -0.000000387 -0.000000248 0.000000100 46 1 0.000000682 0.000000134 -0.000000445 47 1 0.000000680 -0.000000181 -0.000000757 48 1 0.000000711 0.000000172 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000050 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -6.37D-12 DEPred=-1.80D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.20457355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 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2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 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0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.557652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976556 6.690075 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371009 9.380270 -0.060162 4 8 0 1.086110 8.435270 4.457240 5 7 0 1.114042 11.201010 5.099614 6 7 0 2.097946 10.929541 5.983446 7 7 0 2.721443 12.601890 4.591111 8 7 0 -0.484289 7.381161 6.490650 9 7 0 3.759696 4.203462 11.983766 10 6 0 3.035326 11.794265 5.636924 11 6 0 1.504560 12.195385 4.278947 12 6 0 -0.112844 10.439034 5.104447 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348775 8.336833 4.372333 15 6 0 -1.355692 7.109374 3.451678 16 6 0 -1.468509 7.891453 5.803968 17 6 0 -2.181133 7.280768 8.049666 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978836 4.687721 11.271181 20 6 0 0.126610 6.441839 8.683643 21 6 0 -0.106636 6.377032 10.065282 22 6 0 0.822413 5.801232 10.916234 23 6 0 2.016675 5.281579 10.396191 24 6 0 2.265174 5.349611 9.018680 25 6 0 1.326810 5.924780 8.175838 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176783 9.302217 1.959861 28 6 0 1.284508 9.731897 0.645651 29 6 0 0.311468 10.509838 0.036797 30 6 0 -0.808050 10.865458 0.782488 31 6 0 -0.913195 10.435052 2.095241 32 1 0 3.978301 11.847454 6.164145 33 1 0 0.877838 12.587123 3.489887 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212018 8.965311 4.135451 36 1 0 -2.731225 7.072860 8.956076 37 1 0 -1.014808 6.796859 10.485657 38 1 0 0.635273 5.758244 11.983824 39 1 0 3.189857 4.949292 8.616832 40 1 0 1.514949 5.971744 7.109120 41 1 0 1.957077 8.698088 2.405423 42 1 0 0.430825 10.827305 -0.992946 43 1 0 -1.601443 11.471652 0.359180 44 1 0 -0.937898 11.093220 4.816797 45 1 0 -0.267785 10.114800 6.135100 46 1 0 -0.468143 6.498720 3.631728 47 1 0 -2.243987 6.499171 3.635059 48 1 0 -1.360445 7.415300 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790712 0.000000 5 N 5.435524 3.911134 5.614120 2.839497 0.000000 6 N 5.901494 5.210512 6.244999 3.094270 1.350156 7 N 7.622772 5.378604 5.668861 4.478053 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368168 9 N 9.351333 12.707422 13.182716 9.039073 10.166450 10 C 7.187352 5.883319 6.222980 4.058811 2.081342 11 C 6.600511 4.068702 5.244375 3.787526 1.347138 12 C 4.086391 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717670 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256625 17 C 1.715562 6.333322 9.534108 4.991320 5.910100 18 C 2.544038 6.352751 8.790160 4.090193 5.328087 19 C 8.191613 11.589315 12.279610 8.003519 9.164531 20 C 3.984008 7.639901 9.493463 4.770418 6.039039 21 C 4.701755 8.728522 10.848170 6.091725 7.029842 22 C 6.076025 9.956761 11.648559 6.980422 7.942022 23 C 6.766864 10.229108 11.236554 6.788435 7.994256 24 C 6.296975 9.321824 9.933922 5.631893 7.136039 25 C 4.981518 8.000377 8.992356 4.493157 6.111222 26 C 5.262797 2.376571 3.625742 2.356062 3.029710 27 C 6.423864 3.626120 2.347927 2.645132 3.669795 28 C 7.592985 4.080524 1.342497 4.030982 4.693094 29 C 7.835977 3.617952 2.350964 4.944110 5.172423 30 C 6.920045 2.344263 3.608636 4.795567 4.737575 31 C 5.599677 1.355821 4.067471 3.684480 3.704408 32 H 7.964626 6.958425 6.885665 4.787619 3.123314 33 H 6.800499 3.471071 5.011618 4.268142 2.137364 34 H 4.126053 4.785560 5.738251 0.976084 3.200977 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242860 10.613646 6.055389 6.833740 37 H 4.426247 8.734612 11.373305 6.590907 7.275851 38 H 6.774121 10.818146 12.696042 8.001199 8.788929 39 H 7.122381 9.764967 9.777234 5.820653 7.467517 40 H 4.923666 7.381794 7.984328 3.644904 5.616410 41 H 6.563624 4.514596 2.591490 2.244463 3.772796 42 H 8.869627 4.505946 2.593898 5.987968 6.142127 43 H 7.358561 2.554592 4.508891 5.765124 5.469810 44 H 4.161947 2.314433 6.137409 3.360147 2.074142 45 H 3.484481 3.837613 6.773777 2.732960 2.039983 46 H 4.214183 4.653053 5.476693 2.616753 5.173927 47 H 3.468726 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474210 4.883682 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414123 0.000000 9 N 9.165445 11.236677 7.634363 0.000000 10 C 1.321554 1.358126 5.708942 9.921058 0.000000 11 C 2.204492 1.320416 5.658966 11.327873 2.085245 12 C 2.429163 3.602034 3.377886 10.060017 3.468597 13 C 3.304731 4.413362 2.976943 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738566 6.934628 3.173100 10.363786 6.782665 16 C 4.688475 6.419886 1.304078 8.895241 5.961910 17 C 5.991104 8.019426 2.306489 7.761470 7.307833 18 C 5.207072 7.343679 1.378452 6.864030 6.510028 19 C 8.227783 10.359713 6.488553 1.162767 9.069234 20 C 5.596132 7.837615 2.462670 5.394484 6.811137 21 C 6.499762 8.758621 3.732143 4.832547 7.669986 22 C 7.229034 9.479580 4.877442 3.510004 8.287613 23 C 7.167872 9.369237 5.090806 2.592462 8.130396 24 C 6.354229 8.509237 4.251785 3.512689 7.318673 25 C 5.518049 7.705782 2.870711 4.835513 6.619363 26 C 4.054989 4.392937 4.434673 11.366151 4.686274 27 C 4.436886 4.494139 5.194003 11.538952 4.815109 28 C 5.530650 5.086088 6.543593 12.854688 5.677282 29 C 6.223366 5.561154 7.216236 13.942407 6.358505 30 C 5.958095 5.475229 6.695391 13.809965 6.260973 31 C 4.942634 4.912754 5.369342 12.587754 5.475564 32 H 2.100226 2.150186 6.322111 9.609703 1.081661 33 H 3.233277 2.147509 6.161332 12.277494 3.145338 34 H 3.209969 4.980002 1.939925 8.177890 4.338833 35 H 5.084199 6.145842 3.322881 10.951375 6.147522 36 H 6.857945 8.908125 3.349940 7.715725 8.158526 37 H 6.858440 9.077645 4.072216 5.636127 8.055300 38 H 8.055201 10.287848 5.836287 3.489896 9.081681 39 H 6.624980 8.659567 4.892237 3.495315 7.467086 40 H 5.117301 7.194083 2.523076 5.650477 6.195212 41 H 4.219180 4.538849 4.937980 10.732928 4.603426 42 H 7.173548 6.291087 8.289605 14.944956 7.188436 43 H 6.753646 6.154187 7.454869 14.720713 7.032659 44 H 3.256411 3.964568 4.097185 10.995526 4.117109 45 H 2.506689 4.183899 2.765153 9.239665 3.738894 46 H 5.634497 6.952881 2.992056 9.638432 6.658671 47 H 6.632909 7.925447 3.468263 10.536385 7.740584 48 H 6.093635 6.953549 4.180966 11.328254 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799860 2.546127 1.566520 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969398 2.523560 1.504088 2.481460 17 C 7.208059 4.788191 4.820247 3.915466 4.674636 18 C 6.664431 4.388022 4.275554 3.671817 4.348053 19 C 10.364837 8.981352 8.941568 8.924032 9.262676 20 C 7.375865 5.370805 5.290337 4.935095 5.478712 21 C 8.362467 6.411691 6.534263 6.147634 6.770245 22 C 9.241433 7.494049 7.602560 7.346154 7.885111 23 C 9.245736 7.690041 7.640429 7.546369 7.933470 24 C 8.361114 6.846781 6.609622 6.600960 6.870150 25 C 7.384974 5.646639 5.353180 5.238646 5.560285 26 C 3.315802 2.517401 1.524938 2.537701 2.999464 27 C 3.722367 3.583840 2.533580 3.623593 3.667085 28 C 4.395228 4.725833 3.809248 4.771639 4.660694 29 C 4.718090 5.085876 4.353233 5.125937 5.099411 30 C 4.397965 4.398237 3.851348 4.424174 4.640329 31 C 3.703091 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626672 7.632717 33 H 1.081136 2.864009 3.581321 4.878676 5.915729 34 H 4.348754 2.649792 1.923947 2.490864 3.089814 35 H 4.926147 2.741777 2.169480 1.093748 2.155305 36 H 8.127587 5.746485 5.879531 4.951717 5.673784 37 H 8.603171 6.560213 6.823126 6.313144 7.049165 38 H 10.077578 8.354358 8.563928 8.277703 8.864932 39 H 8.611814 7.306295 6.952692 7.077457 7.211574 40 H 6.836936 5.159951 4.636924 4.613520 4.786613 41 H 3.993238 3.821021 2.723372 3.863664 3.820092 42 H 5.551342 6.133884 5.437069 6.177025 6.063772 43 H 5.053277 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727097 4.173354 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173012 1.093181 48 H 5.880299 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505546 7.773930 32 H 6.741470 7.896103 7.011005 8.851132 7.099582 33 H 5.736692 7.635856 7.223044 11.285534 8.081087 34 H 2.449661 4.201275 3.186523 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939325 37 H 4.829306 2.743818 2.729642 4.584179 2.162436 38 H 6.867831 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032270 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878353 44 H 3.392251 5.150909 5.019930 9.901025 6.141744 45 H 2.548462 3.918954 3.537078 8.146966 4.487902 46 H 2.767502 4.802511 4.192123 8.574533 5.087122 47 H 2.691465 4.483704 4.393810 9.427067 5.577744 48 H 3.436175 5.707916 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727491 27 C 8.712159 9.622842 9.383102 8.163003 7.075871 28 C 10.095536 11.006749 10.743110 9.501250 8.437988 29 C 10.854741 11.865672 11.728574 10.541306 9.396684 30 C 10.334806 11.445419 11.470922 10.378061 9.144920 31 C 8.979956 10.114076 10.200401 9.159572 7.895178 32 H 7.863276 8.312567 8.054123 7.301037 6.793776 33 H 9.097815 10.059921 10.117556 9.212700 8.157606 34 H 5.122243 6.015263 5.862927 4.746632 3.557307 35 H 6.804022 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285595 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690711 7.419056 6.433208 42 H 11.932233 12.932258 12.766456 11.558660 10.435714 43 H 11.063363 12.226206 12.334883 11.287916 10.022105 44 H 7.104929 8.264802 8.581043 7.804136 6.566950 45 H 5.426160 6.531052 6.836349 6.118656 4.925811 46 H 6.444851 7.430750 7.308468 6.149043 4.919369 47 H 6.777238 7.931295 8.083853 7.115997 5.805101 48 H 7.833633 8.935940 8.936120 7.822015 6.540074 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661093 5.657096 6.495065 7.264934 7.268817 33 H 3.143998 3.636063 4.050601 4.069363 3.624412 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101713 36 H 7.302308 8.318028 9.605194 10.031169 9.213574 37 H 8.343109 9.152545 10.522691 11.167986 10.523676 38 H 10.065124 10.645789 12.031857 12.861336 12.395030 39 H 8.165854 8.204614 9.489119 10.621760 10.600058 40 H 5.909443 6.141764 7.481195 8.488840 8.328927 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733473 3.980157 4.918409 4.974902 4.042820 45 H 3.462138 4.492181 5.717542 6.138477 5.431928 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517484 0.000000 33 H 3.127978 4.160726 0.000000 34 H 4.436905 4.969694 4.928081 0.000000 35 H 2.830113 7.123370 4.804320 3.491884 0.000000 36 H 7.853702 8.695365 8.562223 5.242912 5.204745 37 H 9.145811 8.313550 9.276318 5.649052 6.816202 38 H 11.047822 9.062173 10.901348 7.037913 8.943674 39 H 9.458316 7.363556 9.485118 5.033719 8.086497 40 H 7.138346 6.440889 7.567562 2.774442 5.629781 41 H 3.369232 5.303946 4.179164 3.168277 4.521699 42 H 3.390745 8.052902 4.836586 6.932971 6.062351 43 H 2.135914 8.060545 4.146376 6.558652 4.573267 44 H 2.800118 5.152983 2.699877 3.637906 2.572083 45 H 4.103606 4.586086 3.797629 2.551770 3.016615 46 H 4.248949 7.402226 6.237021 2.666756 3.062500 47 H 4.430937 8.585877 6.843247 3.901289 2.516597 48 H 3.068133 7.892716 5.739314 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816857 10.106217 7.358996 5.454648 42 H 11.094028 12.251231 13.933188 11.597893 9.507642 43 H 9.722777 11.168857 13.144515 11.562290 9.247841 44 H 6.042594 7.113410 9.072106 8.320245 6.123783 45 H 4.824919 5.522148 7.348651 6.693038 4.614301 46 H 5.813765 6.882156 8.457147 6.374398 4.037649 47 H 5.373988 6.966362 8.862336 7.533051 5.145569 48 H 6.703997 8.113987 9.926099 8.087174 5.701097 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974715 4.522593 0.000000 45 H 4.568105 7.197552 6.081196 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402618 47 H 4.898590 6.877920 5.989141 4.920128 4.819581 48 H 3.556896 5.136201 4.548393 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717685175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000011 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3011 2541. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2249 199. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000175 -0.000000764 -0.000000651 2 9 0.000000031 -0.000000018 -0.000000080 3 9 0.000000819 0.000001215 0.000000454 4 8 0.000000199 0.000000279 0.000000088 5 7 -0.000000466 0.000000749 0.000000608 6 7 -0.000000306 -0.000000178 0.000000698 7 7 -0.000000998 0.000000908 0.000001127 8 7 -0.000000017 -0.000000335 -0.000000311 9 7 -0.000000317 -0.000000417 -0.000000077 10 6 -0.000000723 0.000000300 0.000000944 11 6 -0.000000213 0.000000006 0.000000395 12 6 -0.000000341 -0.000000096 0.000000306 13 6 0.000000111 0.000000332 0.000000036 14 6 0.000000210 -0.000000175 -0.000000302 15 6 0.000000624 0.000000006 -0.000000505 16 6 0.000000119 -0.000000352 -0.000000417 17 6 -0.000000170 -0.000000839 -0.000000659 18 6 -0.000000109 -0.000000587 -0.000000359 19 6 -0.000000304 -0.000000428 -0.000000149 20 6 -0.000000178 -0.000000536 -0.000000349 21 6 -0.000000393 -0.000000752 -0.000000501 22 6 -0.000000369 -0.000000788 -0.000000345 23 6 -0.000000307 -0.000000440 -0.000000212 24 6 -0.000000086 -0.000000188 -0.000000206 25 6 -0.000000001 -0.000000291 -0.000000196 26 6 0.000000331 0.000000353 0.000000145 27 6 0.000000463 0.000000686 0.000000256 28 6 0.000000524 0.000000938 0.000000403 29 6 0.000000574 0.000000835 0.000000293 30 6 0.000000387 0.000000509 0.000000172 31 6 0.000000225 0.000000357 0.000000073 32 1 -0.000000681 0.000000552 0.000001168 33 1 -0.000000331 0.000000367 0.000000783 34 1 0.000000118 0.000000100 0.000000036 35 1 0.000000129 -0.000000262 -0.000000364 36 1 -0.000000312 -0.000001114 -0.000000725 37 1 -0.000000550 -0.000000994 -0.000000495 38 1 -0.000000603 -0.000000949 -0.000000374 39 1 0.000000093 0.000000006 -0.000000056 40 1 0.000000157 -0.000000042 -0.000000199 41 1 0.000000494 0.000000770 0.000000298 42 1 0.000000682 0.000001014 0.000000385 43 1 0.000000337 0.000000440 0.000000140 44 1 -0.000000325 -0.000000138 0.000000185 45 1 -0.000000407 -0.000000180 0.000000193 46 1 0.000000664 0.000000146 -0.000000455 47 1 0.000000665 -0.000000174 -0.000000747 48 1 0.000000722 0.000000170 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000054 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= -1.73D-11 DEPred=-1.56D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.26721322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 0.00000 0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 -0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 -0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00001 -0.00001 -0.00411 D11 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0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-1.666973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962499 7.976569 6.690079 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371022 9.380284 -0.060153 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201021 5.099609 6 7 0 2.097950 10.929554 5.983426 7 7 0 2.721407 12.601928 4.591101 8 7 0 -0.484286 7.381153 6.490649 9 7 0 3.759681 4.203430 11.983764 10 6 0 3.035314 11.794295 5.636902 11 6 0 1.504527 12.195406 4.278944 12 6 0 -0.112847 10.439031 5.104451 13 6 0 -0.055269 9.197290 4.171211 14 6 0 -1.348768 8.336827 4.372332 15 6 0 -1.355675 7.109366 3.451680 16 6 0 -1.468504 7.891450 5.803968 17 6 0 -2.181127 7.280781 8.049671 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978824 4.687695 11.271180 20 6 0 0.126610 6.441835 8.683644 21 6 0 -0.106618 6.377065 10.065287 22 6 0 0.822427 5.801259 10.916239 23 6 0 2.016667 5.281561 10.396190 24 6 0 2.265149 5.349555 9.018675 25 6 0 1.326789 5.924731 8.175833 26 6 0 0.059179 9.650889 2.719803 27 6 0 1.176792 9.302225 1.959867 28 6 0 1.284518 9.731905 0.645658 29 6 0 0.311476 10.509841 0.036801 30 6 0 -0.808046 10.865455 0.782489 31 6 0 -0.913192 10.435049 2.095242 32 1 0 3.978293 11.847493 6.164112 33 1 0 0.877791 12.587143 3.489894 34 1 0 0.930484 8.013149 5.323460 35 1 0 -2.212014 8.965299 4.135446 36 1 0 -2.731217 7.072878 8.956084 37 1 0 -1.014772 6.796929 10.485666 38 1 0 0.635301 5.758301 11.983834 39 1 0 3.189815 4.949201 8.616823 40 1 0 1.514913 5.971668 7.109111 41 1 0 1.957089 8.698099 2.405431 42 1 0 0.430834 10.827309 -0.992941 43 1 0 -1.601441 11.471645 0.359180 44 1 0 -0.937909 11.093209 4.816806 45 1 0 -0.267778 10.114797 6.135105 46 1 0 -0.468124 6.498716 3.631736 47 1 0 -2.243969 6.499160 3.635057 48 1 0 -1.360423 7.415289 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435512 3.911126 5.614112 2.839502 0.000000 6 N 5.901494 5.210504 6.244970 3.094265 1.350156 7 N 7.622758 5.378585 5.668856 4.478069 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368181 9 N 9.351331 12.707427 13.182721 9.039079 10.166481 10 C 7.187348 5.883305 6.222955 4.058817 2.081342 11 C 6.600491 4.068684 5.244377 3.787539 1.347137 12 C 4.086374 3.019578 5.827838 2.423105 1.444258 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954917 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256627 17 C 1.715562 6.333315 9.534109 4.991318 5.910094 18 C 2.544037 6.352748 8.790161 4.090194 5.328093 19 C 8.191612 11.589320 12.279614 8.003525 9.164560 20 C 3.984007 7.639901 9.493464 4.770420 6.039053 21 C 4.701756 8.728511 10.848160 6.091714 7.029829 22 C 6.076025 9.956754 11.648552 6.980414 7.942018 23 C 6.766862 10.229111 11.236557 6.788439 7.994281 24 C 6.296973 9.321838 9.933937 5.631911 7.136092 25 C 4.981516 8.000391 8.992371 4.493178 6.111273 26 C 5.262792 2.376571 3.625742 2.356061 3.029703 27 C 6.423862 3.626120 2.347927 2.645131 3.669788 28 C 7.592983 4.080524 1.342497 4.030981 4.693085 29 C 7.835974 3.617952 2.350964 4.944109 5.172412 30 C 6.920040 2.344263 3.608636 4.795567 4.737564 31 C 5.599670 1.355821 4.067471 3.684480 3.704399 32 H 7.964628 6.958411 6.885632 4.787623 3.123314 33 H 6.800470 3.471049 5.011639 4.268159 2.137364 34 H 4.126052 4.785562 5.738249 0.976084 3.200988 35 H 2.840240 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242853 10.613647 6.055386 6.833732 37 H 4.426248 8.734589 11.373286 6.590885 7.275812 38 H 6.774122 10.818132 12.696027 8.001185 8.788910 39 H 7.122378 9.764990 9.777261 5.820682 7.467591 40 H 4.923662 7.381817 7.984356 3.644944 5.616488 41 H 6.563624 4.514596 2.591490 2.244462 3.772792 42 H 8.869624 4.505945 2.593898 5.987967 6.142116 43 H 7.358554 2.554592 4.508891 5.765123 5.469798 44 H 4.161918 2.314437 6.137416 3.360147 2.074141 45 H 3.484470 3.837622 6.773774 2.732956 2.039984 46 H 4.214192 4.653057 5.476699 2.616750 5.173929 47 H 3.468744 4.393658 6.576747 3.938780 5.960585 48 H 4.611251 3.474216 4.883681 3.353689 5.265759 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417734 6.414144 0.000000 9 N 9.165487 11.236737 7.634363 0.000000 10 C 1.321554 1.358127 5.708966 9.921119 0.000000 11 C 2.204493 1.320416 5.658980 11.327915 2.085245 12 C 2.429163 3.602033 3.377889 10.060027 3.468596 13 C 3.304726 4.413365 2.976946 10.026389 4.294692 14 C 4.604099 5.899599 2.479498 10.055602 5.724805 15 C 5.738563 6.934631 3.173093 10.363773 6.782665 16 C 4.688484 6.419891 1.304078 8.895240 5.961920 17 C 5.991112 8.019423 2.306489 7.761468 7.307839 18 C 5.207089 7.343692 1.378451 6.864030 6.510048 19 C 8.227824 10.359769 6.488553 1.162767 9.069291 20 C 5.596158 7.837642 2.462669 5.394483 6.811169 21 C 6.499759 8.758616 3.732139 4.832547 7.669988 22 C 7.229040 9.479588 4.877439 3.510004 8.287626 23 C 7.167909 9.369285 5.090806 2.592462 8.130447 24 C 6.354297 8.509318 4.251787 3.512689 7.318758 25 C 5.518115 7.705856 2.870714 4.835513 6.619442 26 C 4.054973 4.392931 4.434675 11.366156 4.686260 27 C 4.436863 4.494137 5.194005 11.538957 4.815091 28 C 5.530624 5.086079 6.543595 12.854693 5.677258 29 C 6.223343 5.561136 7.216238 13.942413 6.358478 30 C 5.958076 5.475207 6.695392 13.809970 6.260949 31 C 4.942619 4.912737 5.369343 12.587759 5.475546 32 H 2.100226 2.150186 6.322139 9.609779 1.081661 33 H 3.233278 2.147509 6.161340 12.277530 3.145338 34 H 3.209977 4.980025 1.939929 8.177895 4.338850 35 H 5.084203 6.145838 3.322882 10.951376 6.147523 36 H 6.857951 8.908118 3.349940 7.715720 8.158530 37 H 6.858410 9.077606 4.072209 5.636128 8.055269 38 H 8.055191 10.287836 5.836283 3.489896 9.081675 39 H 6.625071 8.659680 4.892241 3.495313 7.467202 40 H 5.117396 7.194189 2.523082 5.650477 6.195322 41 H 4.219157 4.538856 4.937982 10.732934 4.603413 42 H 7.173523 6.291067 8.289606 14.944962 7.188407 43 H 6.753628 6.154162 7.454869 14.720718 7.032634 44 H 3.256413 3.964564 4.097180 10.995531 4.117108 45 H 2.506693 4.183898 2.765158 9.239670 3.738895 46 H 5.634493 6.952890 2.992046 9.638415 6.658673 47 H 6.632909 7.925450 3.468256 10.536370 7.740585 48 H 6.093626 6.953547 4.180960 11.328241 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208049 4.788178 4.820242 3.915466 4.674642 18 C 6.664436 4.388017 4.275553 3.671816 4.348051 19 C 10.364875 8.981361 8.941573 8.924030 9.262665 20 C 7.375881 5.370805 5.290337 4.935094 5.478706 21 C 8.362455 6.411669 6.534251 6.147629 6.770245 22 C 9.241432 7.494034 7.602551 7.346150 7.885108 23 C 9.245769 7.690048 7.640433 7.546368 7.933460 24 C 8.361176 6.846808 6.609638 6.600961 6.870133 25 C 7.385032 5.646667 5.353198 5.238648 5.560269 26 C 3.315798 2.517401 1.524938 2.537701 2.999466 27 C 3.722368 3.583840 2.533580 3.623594 3.667087 28 C 4.395225 4.725833 3.809248 4.771639 4.660697 29 C 4.718079 5.085877 4.353233 5.125937 5.099414 30 C 4.397949 4.398238 3.851348 4.424174 4.640333 31 C 3.703077 3.113825 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626676 7.632716 33 H 1.081136 2.864008 3.581325 4.878672 5.915731 34 H 4.348771 2.649794 1.923948 2.490863 3.089807 35 H 4.926140 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746470 5.879526 4.951718 5.673791 37 H 8.603128 6.560171 6.823102 6.313136 7.049169 38 H 10.077559 8.354332 8.563913 8.277698 8.864932 39 H 8.611902 7.306337 6.952718 7.077460 7.211553 40 H 6.837022 5.160000 4.636957 4.613524 4.786589 41 H 3.993246 3.821020 2.723372 3.863665 3.820093 42 H 5.551331 6.133885 5.437070 6.177025 6.063775 43 H 5.053258 5.079351 4.700523 5.098659 5.352891 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727102 4.173357 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173011 1.093181 48 H 5.880297 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763012 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309398 6.772739 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531326 6.856551 6.616183 11.505551 7.773930 32 H 6.741482 7.896116 7.011031 8.851203 7.099623 33 H 5.736686 7.635838 7.223042 11.285567 8.081096 34 H 2.449662 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806192 5.702907 36 H 3.492897 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633900 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784110 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628323 43 H 6.517759 8.777416 8.669673 13.640841 9.878353 44 H 3.392239 5.150885 5.019917 9.901028 6.141736 45 H 2.548463 3.918942 3.537073 8.146970 4.487900 46 H 2.767501 4.802515 4.192119 8.574517 5.087113 47 H 2.691467 4.483715 4.393809 9.427054 5.577738 48 H 3.436175 5.707921 5.404757 10.243020 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383106 8.163019 7.075888 28 C 10.095525 11.006741 10.743114 9.501266 8.438003 29 C 10.854731 11.865665 11.728578 10.541321 9.396698 30 C 10.334795 11.445411 11.470925 10.378075 9.144933 31 C 8.979945 10.114068 10.200404 9.159586 7.895193 32 H 7.863285 8.312590 8.054187 7.301137 6.793866 33 H 9.097797 10.059915 10.117583 9.212755 8.157656 34 H 5.122233 6.015256 5.862931 4.746649 3.557327 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288874 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061623 8.690715 7.419073 6.433226 42 H 11.932223 12.932251 12.766460 11.558675 10.435728 43 H 11.063352 12.226198 12.334886 11.287930 10.022118 44 H 7.104901 8.264781 8.581043 7.804156 6.566969 45 H 5.426135 6.531034 6.836351 6.118678 4.925836 46 H 6.444848 7.430744 7.308453 6.149021 4.919348 47 H 6.777244 7.931297 8.083841 7.115973 5.805077 48 H 7.833631 8.935936 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661077 5.657073 6.495035 7.264902 7.268790 33 H 3.144002 3.636079 4.050616 4.069367 3.624403 34 H 3.196936 3.610560 4.996129 5.879235 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343086 9.152524 10.522670 11.167964 10.523653 38 H 10.065110 10.645774 12.031843 12.861321 12.395015 39 H 8.165880 8.204641 9.489146 10.621785 10.600082 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918415 4.974910 4.042827 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323533 3.655209 4.737292 5.442468 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192812 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517464 0.000000 33 H 3.127968 4.160725 0.000000 34 H 4.436906 4.969712 4.928099 0.000000 35 H 2.830112 7.123372 4.804309 3.491885 0.000000 36 H 7.853697 8.695377 8.562200 5.242911 5.204745 37 H 9.145788 8.313526 9.276270 5.649033 6.816195 38 H 11.047807 9.062175 10.901325 7.037901 8.943670 39 H 9.458341 7.363689 9.485199 5.033745 8.086503 40 H 7.138372 6.441008 7.567639 2.774482 5.629787 41 H 3.369232 5.303927 4.179187 3.168276 4.521699 42 H 3.390745 8.052867 4.836590 6.932970 6.062349 43 H 2.135914 8.060517 4.146360 6.558652 4.573265 44 H 2.800125 5.152982 2.699870 3.637906 2.572080 45 H 4.103610 4.586088 3.797626 2.551768 3.016626 46 H 4.248955 7.402228 6.237030 2.666747 3.062500 47 H 4.430939 8.585880 6.843244 3.901284 2.516595 48 H 3.068138 7.892708 5.739316 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816836 10.106203 7.359024 5.454682 42 H 11.094026 12.251210 13.933174 11.597917 9.507667 43 H 9.722772 11.168834 13.144500 11.562313 9.247864 44 H 6.042568 7.113361 9.072074 8.320280 6.123821 45 H 4.824906 5.522103 7.348621 6.693075 4.614347 46 H 5.813770 6.882158 8.457144 6.374371 4.037617 47 H 5.374001 6.966379 8.862344 7.533018 5.145531 48 H 6.704004 8.113988 9.926097 8.087154 5.701076 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974724 4.522601 0.000000 45 H 4.568100 7.197554 6.081201 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768066 4.402617 47 H 4.898591 6.877922 5.989142 4.920123 4.819585 48 H 3.556893 5.136204 4.548398 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715733490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000010 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3612 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 752. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000040 -0.000000793 -0.000000643 2 9 0.000000073 0.000000002 -0.000000007 3 9 0.000000751 0.000001226 0.000000501 4 8 0.000000188 0.000000299 0.000000135 5 7 -0.000000360 -0.000000402 0.000000411 6 7 -0.000000746 0.000000701 0.000000703 7 7 -0.000000148 0.000000162 0.000000904 8 7 0.000000083 -0.000000279 -0.000000308 9 7 -0.000000337 -0.000000393 -0.000000091 10 6 -0.000000477 0.000000614 0.000000997 11 6 -0.000000740 0.000000854 0.000001213 12 6 -0.000000225 0.000000023 0.000000109 13 6 0.000000069 -0.000000073 0.000000044 14 6 0.000000227 -0.000000089 -0.000000331 15 6 0.000000559 0.000000011 -0.000000506 16 6 -0.000000038 -0.000000396 -0.000000406 17 6 -0.000000243 -0.000000865 -0.000000594 18 6 -0.000000141 -0.000000575 -0.000000476 19 6 -0.000000315 -0.000000424 -0.000000160 20 6 -0.000000164 -0.000000536 -0.000000390 21 6 -0.000000402 -0.000000837 -0.000000325 22 6 -0.000000509 -0.000000728 -0.000000330 23 6 -0.000000197 -0.000000495 -0.000000231 24 6 0.000000007 -0.000000226 -0.000000130 25 6 0.000000002 -0.000000194 -0.000000261 26 6 0.000000189 0.000000400 0.000000109 27 6 0.000000448 0.000000704 0.000000273 28 6 0.000000674 0.000000900 0.000000298 29 6 0.000000559 0.000000840 0.000000313 30 6 0.000000359 0.000000537 0.000000172 31 6 0.000000217 0.000000242 0.000000106 32 1 -0.000000742 0.000000530 0.000001100 33 1 -0.000000450 0.000000437 0.000000676 34 1 0.000000108 0.000000156 0.000000016 35 1 0.000000163 -0.000000233 -0.000000364 36 1 -0.000000358 -0.000001065 -0.000000766 37 1 -0.000000537 -0.000001050 -0.000000496 38 1 -0.000000622 -0.000000968 -0.000000382 39 1 0.000000111 0.000000034 -0.000000086 40 1 0.000000198 -0.000000053 -0.000000189 41 1 0.000000478 0.000000759 0.000000306 42 1 0.000000684 0.000001027 0.000000362 43 1 0.000000339 0.000000452 0.000000119 44 1 -0.000000378 -0.000000116 0.000000182 45 1 -0.000000389 -0.000000248 0.000000093 46 1 0.000000680 0.000000135 -0.000000447 47 1 0.000000679 -0.000000181 -0.000000758 48 1 0.000000712 0.000000175 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000059 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 3.23D-11 DEPred=-1.67D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-7.60025226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.743889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976557 6.690075 2 9 0 -2.017278 10.804807 2.789888 3 9 0 2.371009 9.380271 -0.060162 4 8 0 1.086110 8.435271 4.457240 5 7 0 1.114041 11.201010 5.099615 6 7 0 2.097945 10.929542 5.983448 7 7 0 2.721443 12.601890 4.591112 8 7 0 -0.484288 7.381161 6.490650 9 7 0 3.759696 4.203461 11.983766 10 6 0 3.035325 11.794265 5.636926 11 6 0 1.504559 12.195386 4.278948 12 6 0 -0.112845 10.439034 5.104447 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348775 8.336833 4.372332 15 6 0 -1.355691 7.109373 3.451678 16 6 0 -1.468509 7.891453 5.803968 17 6 0 -2.181133 7.280769 8.049666 18 6 0 -0.860607 7.035204 7.770816 19 6 0 2.978835 4.687720 11.271181 20 6 0 0.126611 6.441839 8.683643 21 6 0 -0.106634 6.377035 10.065282 22 6 0 0.822415 5.801235 10.916234 23 6 0 2.016675 5.281579 10.396190 24 6 0 2.265172 5.349607 9.018680 25 6 0 1.326809 5.924776 8.175837 26 6 0 0.059174 9.650888 2.719799 27 6 0 1.176783 9.302218 1.959861 28 6 0 1.284508 9.731898 0.645651 29 6 0 0.311468 10.509838 0.036797 30 6 0 -0.808050 10.865457 0.782487 31 6 0 -0.913196 10.435051 2.095241 32 1 0 3.978300 11.847454 6.164147 33 1 0 0.877837 12.587124 3.489888 34 1 0 0.930478 8.013151 5.323459 35 1 0 -2.212018 8.965310 4.135450 36 1 0 -2.731224 7.072862 8.956077 37 1 0 -1.014804 6.796865 10.485658 38 1 0 0.635276 5.758250 11.983825 39 1 0 3.189854 4.949286 8.616831 40 1 0 1.514947 5.971738 7.109119 41 1 0 1.957078 8.698089 2.405423 42 1 0 0.430825 10.827305 -0.992946 43 1 0 -1.601444 11.471651 0.359180 44 1 0 -0.937899 11.093219 4.816796 45 1 0 -0.267787 10.114800 6.135100 46 1 0 -0.468141 6.498720 3.631728 47 1 0 -2.243986 6.499170 3.635058 48 1 0 -1.360443 7.415299 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909573 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790712 0.000000 5 N 5.435523 3.911134 5.614121 2.839497 0.000000 6 N 5.901492 5.210512 6.245000 3.094270 1.350156 7 N 7.622771 5.378605 5.668861 4.478052 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368168 9 N 9.351333 12.707422 13.182717 9.039074 10.166451 10 C 7.187350 5.883319 6.222982 4.058810 2.081342 11 C 6.600509 4.068703 5.244377 3.787526 1.347138 12 C 4.086389 3.019575 5.827838 2.423105 1.444259 13 C 4.035702 2.888185 4.881068 1.401872 2.498825 14 C 2.847079 3.006979 5.879844 2.438353 3.846806 15 C 3.717671 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256624 17 C 1.715562 6.333321 9.534108 4.991320 5.910099 18 C 2.544038 6.352750 8.790160 4.090193 5.328086 19 C 8.191613 11.589315 12.279610 8.003520 9.164531 20 C 3.984008 7.639901 9.493463 4.770418 6.039039 21 C 4.701755 8.728521 10.848169 6.091724 7.029839 22 C 6.076025 9.956760 11.648559 6.980421 7.942020 23 C 6.766864 10.229108 11.236554 6.788435 7.994256 24 C 6.296975 9.321825 9.933923 5.631894 7.136042 25 C 4.981518 8.000378 8.992357 4.493159 6.111224 26 C 5.262796 2.376571 3.625742 2.356062 3.029711 27 C 6.423863 3.626120 2.347927 2.645132 3.669796 28 C 7.592984 4.080524 1.342497 4.030982 4.693095 29 C 7.835977 3.617952 2.350964 4.944110 5.172424 30 C 6.920045 2.344263 3.608636 4.795567 4.737575 31 C 5.599676 1.355821 4.067471 3.684480 3.704409 32 H 7.964624 6.958425 6.885666 4.787618 3.123315 33 H 6.800497 3.471073 5.011619 4.268142 2.137364 34 H 4.126053 4.785560 5.738251 0.976084 3.200976 35 H 2.840241 2.287403 6.227319 3.355911 4.121971 36 H 2.450494 7.242859 10.613646 6.055388 6.833738 37 H 4.426247 8.734610 11.373304 6.590905 7.275846 38 H 6.774121 10.818144 12.696040 8.001198 8.788925 39 H 7.122381 9.764968 9.777237 5.820655 7.467521 40 H 4.923666 7.381796 7.984330 3.644907 5.616415 41 H 6.563624 4.514596 2.591490 2.244463 3.772797 42 H 8.869626 4.505946 2.593898 5.987968 6.142128 43 H 7.358560 2.554592 4.508891 5.765124 5.469810 44 H 4.161946 2.314432 6.137409 3.360147 2.074142 45 H 3.484479 3.837612 6.773777 2.732960 2.039983 46 H 4.214184 4.653053 5.476693 2.616753 5.173928 47 H 3.468728 4.393656 6.576745 3.938783 5.960585 48 H 4.611241 3.474211 4.883682 3.353695 5.265762 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417713 6.414123 0.000000 9 N 9.165446 11.236677 7.634363 0.000000 10 C 1.321554 1.358126 5.708942 9.921058 0.000000 11 C 2.204492 1.320416 5.658966 11.327873 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468597 13 C 3.304732 4.413362 2.976943 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173100 10.363785 6.782665 16 C 4.688474 6.419886 1.304078 8.895241 5.961910 17 C 5.991102 8.019424 2.306489 7.761470 7.307831 18 C 5.207070 7.343677 1.378452 6.864030 6.510026 19 C 8.227784 10.359713 6.488553 1.162767 9.069234 20 C 5.596131 7.837614 2.462670 5.394484 6.811135 21 C 6.499758 8.758617 3.732142 4.832547 7.669982 22 C 7.229030 9.479577 4.877441 3.510004 8.287609 23 C 7.167872 9.369236 5.090806 2.592462 8.130395 24 C 6.354232 8.509239 4.251786 3.512689 7.318675 25 C 5.518052 7.705784 2.870712 4.835513 6.619365 26 C 4.054990 4.392938 4.434673 11.366152 4.686275 27 C 4.436888 4.494140 5.194003 11.538952 4.815110 28 C 5.530651 5.086089 6.543593 12.854688 5.677284 29 C 6.223368 5.561155 7.216236 13.942408 6.358506 30 C 5.958096 5.475230 6.695391 13.809965 6.260974 31 C 4.942635 4.912755 5.369342 12.587754 5.475565 32 H 2.100226 2.150186 6.322110 9.609703 1.081661 33 H 3.233277 2.147509 6.161332 12.277495 3.145338 34 H 3.209969 4.980001 1.939926 8.177891 4.338832 35 H 5.084199 6.145843 3.322881 10.951375 6.147522 36 H 6.857942 8.908122 3.349940 7.715724 8.158523 37 H 6.858434 9.077639 4.072215 5.636127 8.055293 38 H 8.055196 10.287843 5.836286 3.489896 9.081676 39 H 6.624986 8.659571 4.892238 3.495315 7.467091 40 H 5.117308 7.194088 2.523077 5.650477 6.195217 41 H 4.219181 4.538850 4.937980 10.732929 4.603427 42 H 7.173549 6.291088 8.289605 14.944957 7.188438 43 H 6.753647 6.154189 7.454869 14.720713 7.032660 44 H 3.256411 3.964568 4.097186 10.995527 4.117109 45 H 2.506689 4.183899 2.765154 9.239667 3.738894 46 H 5.634498 6.952881 2.992055 9.638431 6.658671 47 H 6.632909 7.925447 3.468263 10.536384 7.740583 48 H 6.093636 6.953549 4.180966 11.328254 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799861 2.546127 1.566520 0.000000 15 C 5.893465 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208057 4.788190 4.820246 3.915466 4.674637 18 C 6.664430 4.388021 4.275554 3.671817 4.348053 19 C 10.364837 8.981353 8.941569 8.924032 9.262675 20 C 7.375864 5.370805 5.290337 4.935095 5.478712 21 C 8.362464 6.411689 6.534262 6.147633 6.770245 22 C 9.241431 7.494048 7.602559 7.346153 7.885111 23 C 9.245736 7.690042 7.640430 7.546369 7.933470 24 C 8.361117 6.846784 6.609623 6.600960 6.870149 25 C 7.384977 5.646642 5.353182 5.238646 5.560284 26 C 3.315804 2.517401 1.524938 2.537701 2.999464 27 C 3.722368 3.583840 2.533580 3.623593 3.667085 28 C 4.395230 4.725833 3.809248 4.771639 4.660694 29 C 4.718091 5.085876 4.353233 5.125937 5.099411 30 C 4.397967 4.398236 3.851348 4.424174 4.640329 31 C 3.703092 3.113824 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626672 7.632716 33 H 1.081136 2.864009 3.581321 4.878677 5.915730 34 H 4.348754 2.649792 1.923948 2.490864 3.089814 35 H 4.926147 2.741777 2.169480 1.093748 2.155305 36 H 8.127585 5.746483 5.879531 4.951717 5.673785 37 H 8.603166 6.560210 6.823124 6.313144 7.049166 38 H 10.077574 8.354356 8.563927 8.277703 8.864932 39 H 8.611818 7.306299 6.952694 7.077457 7.211572 40 H 6.836941 5.159956 4.636927 4.613520 4.786611 41 H 3.993239 3.821021 2.723372 3.863664 3.820092 42 H 5.551344 6.133884 5.437069 6.177025 6.063772 43 H 5.053279 5.079349 4.700523 5.098658 5.352887 44 H 2.733066 1.091520 2.188689 2.822062 4.231918 45 H 3.303838 1.091503 2.178040 2.727096 4.173354 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880300 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424597 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579097 8.991441 8.559317 12.931485 9.557758 30 C 5.873345 8.218712 7.969338 12.748240 9.103310 31 C 4.531327 6.856555 6.616184 11.505547 7.773930 32 H 6.741469 7.896100 7.011003 8.851131 7.099580 33 H 5.736692 7.635855 7.223043 11.285535 8.081086 34 H 2.449661 4.201275 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392251 5.150908 5.019930 9.901026 6.141744 45 H 2.548461 3.918952 3.537078 8.146968 4.487902 46 H 2.767502 4.802511 4.192123 8.574532 5.087122 47 H 2.691465 4.483705 4.393810 9.427066 5.577744 48 H 3.436175 5.707917 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939984 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075873 28 C 10.095535 11.006748 10.743110 9.501252 8.437989 29 C 10.854740 11.865672 11.728574 10.541308 9.396685 30 C 10.334805 11.445418 11.470922 10.378062 9.144921 31 C 8.979955 10.114075 10.200401 9.159573 7.895179 32 H 7.863271 8.312563 8.054122 7.301040 6.793778 33 H 9.097813 10.059919 10.117557 9.212703 8.157608 34 H 5.122242 6.015262 5.862927 4.746634 3.557309 35 H 6.804021 8.074539 8.405271 7.547481 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061630 8.690711 7.419058 6.433209 42 H 11.932232 12.932258 12.766457 11.558661 10.435715 43 H 11.063362 12.226205 12.334883 11.287917 10.022106 44 H 7.104928 8.264802 8.581044 7.804138 6.566952 45 H 5.426158 6.531051 6.836350 6.118659 4.925814 46 H 6.444851 7.430750 7.308467 6.149041 4.919368 47 H 6.777239 7.931296 8.083852 7.115995 5.805099 48 H 7.833633 8.935940 8.936119 7.822014 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661094 5.657096 6.495066 7.264936 7.268819 33 H 3.143999 3.636064 4.050603 4.069365 3.624414 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054949 4.101713 36 H 7.302308 8.318028 9.605194 10.031168 9.213574 37 H 8.343107 9.152544 10.522689 11.167984 10.523674 38 H 10.065123 10.645787 12.031856 12.861334 12.395028 39 H 8.165856 8.204616 9.489122 10.621762 10.600060 40 H 5.909445 6.141767 7.481197 8.488842 8.328929 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733472 3.980156 4.918408 4.974901 4.042819 45 H 3.462138 4.492181 5.717542 6.138476 5.431927 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517485 0.000000 33 H 3.127980 4.160726 0.000000 34 H 4.436905 4.969694 4.928081 0.000000 35 H 2.830112 7.123370 4.804321 3.491884 0.000000 36 H 7.853701 8.695362 8.562221 5.242911 5.204745 37 H 9.145809 8.313543 9.276313 5.649051 6.816201 38 H 11.047820 9.062167 10.901345 7.037912 8.943673 39 H 9.458318 7.363561 9.485122 5.033721 8.086498 40 H 7.138348 6.440894 7.567567 2.774446 5.629781 41 H 3.369232 5.303946 4.179165 3.168277 4.521699 42 H 3.390745 8.052904 4.836588 6.932971 6.062350 43 H 2.135914 8.060546 4.146378 6.558652 4.573266 44 H 2.800118 5.152983 2.699877 3.637907 2.572083 45 H 4.103605 4.586086 3.797629 2.551770 3.016614 46 H 4.248950 7.402225 6.237022 2.666756 3.062500 47 H 4.430937 8.585876 6.843248 3.901289 2.516597 48 H 3.068133 7.892716 5.739316 3.759896 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315575 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816855 10.106216 7.358998 5.454651 42 H 11.094027 12.251230 13.933187 11.597895 9.507644 43 H 9.722776 11.168855 13.144513 11.562292 9.247843 44 H 6.042593 7.113408 9.072105 8.320249 6.123787 45 H 4.824917 5.522145 7.348649 6.693042 4.614306 46 H 5.813765 6.882156 8.457147 6.374396 4.037647 47 H 5.373989 6.966364 8.862337 7.533049 5.145566 48 H 6.703997 8.113987 9.926099 8.087173 5.701096 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974715 4.522592 0.000000 45 H 4.568105 7.197552 6.081195 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402618 47 H 4.898590 6.877920 5.989140 4.920128 4.819580 48 H 3.556896 5.136201 4.548393 4.419694 4.734165 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717542269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000009 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 752. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000173 -0.000000773 -0.000000640 2 9 0.000000009 -0.000000011 -0.000000087 3 9 0.000000813 0.000001218 0.000000458 4 8 0.000000178 0.000000291 0.000000087 5 7 -0.000000506 0.000000872 0.000000748 6 7 -0.000000259 -0.000000316 0.000000600 7 7 -0.000001057 0.000001019 0.000001217 8 7 -0.000000018 -0.000000341 -0.000000338 9 7 -0.000000336 -0.000000409 -0.000000093 10 6 -0.000000783 0.000000302 0.000000930 11 6 -0.000000106 -0.000000155 0.000000240 12 6 -0.000000346 -0.000000050 0.000000362 13 6 0.000000140 0.000000329 0.000000027 14 6 0.000000210 -0.000000181 -0.000000294 15 6 0.000000629 0.000000015 -0.000000507 16 6 0.000000144 -0.000000349 -0.000000394 17 6 -0.000000199 -0.000000842 -0.000000641 18 6 -0.000000117 -0.000000558 -0.000000392 19 6 -0.000000287 -0.000000428 -0.000000140 20 6 -0.000000185 -0.000000541 -0.000000334 21 6 -0.000000390 -0.000000755 -0.000000478 22 6 -0.000000366 -0.000000795 -0.000000353 23 6 -0.000000311 -0.000000443 -0.000000203 24 6 -0.000000075 -0.000000193 -0.000000185 25 6 0.000000004 -0.000000292 -0.000000215 26 6 0.000000347 0.000000354 0.000000149 27 6 0.000000460 0.000000684 0.000000256 28 6 0.000000527 0.000000937 0.000000393 29 6 0.000000569 0.000000834 0.000000301 30 6 0.000000390 0.000000507 0.000000172 31 6 0.000000249 0.000000363 0.000000055 32 1 -0.000000689 0.000000554 0.000001170 33 1 -0.000000336 0.000000367 0.000000768 34 1 0.000000119 0.000000096 0.000000026 35 1 0.000000130 -0.000000266 -0.000000361 36 1 -0.000000313 -0.000001116 -0.000000726 37 1 -0.000000551 -0.000000995 -0.000000498 38 1 -0.000000603 -0.000000950 -0.000000379 39 1 0.000000095 0.000000007 -0.000000058 40 1 0.000000157 -0.000000037 -0.000000206 41 1 0.000000496 0.000000769 0.000000301 42 1 0.000000681 0.000001013 0.000000388 43 1 0.000000338 0.000000441 0.000000139 44 1 -0.000000321 -0.000000140 0.000000191 45 1 -0.000000408 -0.000000178 0.000000202 46 1 0.000000665 0.000000146 -0.000000454 47 1 0.000000665 -0.000000174 -0.000000746 48 1 0.000000721 0.000000168 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000066 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.09D-11 DEPred=-1.74D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-9.83111774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 -0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 0.00000 0.00000 2.14603 A14 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 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-0.00000 -0.00000 0.01150 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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=-2.016009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976569 6.690079 2 9 0 -2.017277 10.804799 2.789887 3 9 0 2.371023 9.380283 -0.060153 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201021 5.099608 6 7 0 2.097952 10.929554 5.983423 7 7 0 2.721406 12.601929 4.591099 8 7 0 -0.484286 7.381153 6.490650 9 7 0 3.759681 4.203429 11.983764 10 6 0 3.035314 11.794296 5.636900 11 6 0 1.504527 12.195405 4.278942 12 6 0 -0.112846 10.439031 5.104452 13 6 0 -0.055269 9.197290 4.171211 14 6 0 -1.348768 8.336827 4.372332 15 6 0 -1.355676 7.109366 3.451680 16 6 0 -1.468504 7.891450 5.803969 17 6 0 -2.181127 7.280781 8.049671 18 6 0 -0.860605 7.035205 7.770819 19 6 0 2.978823 4.687695 11.271180 20 6 0 0.126610 6.441835 8.683645 21 6 0 -0.106619 6.377064 10.065287 22 6 0 0.822427 5.801257 10.916239 23 6 0 2.016666 5.281561 10.396190 24 6 0 2.265149 5.349556 9.018675 25 6 0 1.326789 5.924732 8.175833 26 6 0 0.059179 9.650889 2.719803 27 6 0 1.176792 9.302224 1.959868 28 6 0 1.284518 9.731905 0.645658 29 6 0 0.311477 10.509841 0.036801 30 6 0 -0.808045 10.865456 0.782489 31 6 0 -0.913192 10.435049 2.095242 32 1 0 3.978294 11.847495 6.164109 33 1 0 0.877790 12.587142 3.489893 34 1 0 0.930484 8.013148 5.323460 35 1 0 -2.212014 8.965300 4.135446 36 1 0 -2.731217 7.072878 8.956084 37 1 0 -1.014773 6.796927 10.485666 38 1 0 0.635300 5.758298 11.983833 39 1 0 3.189816 4.949203 8.616823 40 1 0 1.514914 5.971670 7.109111 41 1 0 1.957088 8.698099 2.405431 42 1 0 0.430835 10.827309 -0.992941 43 1 0 -1.601440 11.471646 0.359180 44 1 0 -0.937909 11.093209 4.816808 45 1 0 -0.267776 10.114796 6.135106 46 1 0 -0.468125 6.498716 3.631737 47 1 0 -2.243969 6.499160 3.635057 48 1 0 -1.360423 7.415290 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245679 4.790711 0.000000 5 N 5.435513 3.911125 5.614111 2.839502 0.000000 6 N 5.901496 5.210504 6.244968 3.094265 1.350156 7 N 7.622759 5.378583 5.668855 4.478071 2.191980 8 N 2.556528 5.269446 7.420399 2.777061 4.368182 9 N 9.351331 12.707427 13.182721 9.039079 10.166482 10 C 7.187350 5.883304 6.222953 4.058817 2.081342 11 C 6.600491 4.068682 5.244375 3.787540 1.347137 12 C 4.086375 3.019579 5.827838 2.423105 1.444258 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438352 3.846807 15 C 3.717681 3.812074 5.601635 2.954917 5.055369 16 C 1.739097 4.227700 7.165648 2.938621 4.256627 17 C 1.715562 6.333315 9.534109 4.991319 5.910096 18 C 2.544037 6.352749 8.790161 4.090194 5.328094 19 C 8.191612 11.589320 12.279614 8.003525 9.164561 20 C 3.984007 7.639902 9.493464 4.770420 6.039054 21 C 4.701756 8.728512 10.848160 6.091715 7.029831 22 C 6.076025 9.956754 11.648552 6.980414 7.942020 23 C 6.766862 10.229111 11.236557 6.788439 7.994282 24 C 6.296973 9.321838 9.933937 5.631911 7.136092 25 C 4.981516 8.000391 8.992371 4.493177 6.111273 26 C 5.262792 2.376571 3.625742 2.356061 3.029702 27 C 6.423862 3.626120 2.347927 2.645131 3.669787 28 C 7.592983 4.080524 1.342497 4.030981 4.693084 29 C 7.835974 3.617952 2.350964 4.944109 5.172411 30 C 6.920040 2.344263 3.608636 4.795567 4.737563 31 C 5.599671 1.355821 4.067471 3.684480 3.704398 32 H 7.964630 6.958410 6.885630 4.787624 3.123314 33 H 6.800470 3.471047 5.011638 4.268159 2.137364 34 H 4.126052 4.785562 5.738249 0.976084 3.200989 35 H 2.840240 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242854 10.613647 6.055387 6.833733 37 H 4.426248 8.734591 11.373286 6.590886 7.275814 38 H 6.774122 10.818133 12.696028 8.001186 8.788912 39 H 7.122378 9.764989 9.777260 5.820681 7.467590 40 H 4.923662 7.381817 7.984355 3.644943 5.616487 41 H 6.563624 4.514596 2.591490 2.244462 3.772791 42 H 8.869624 4.505945 2.593898 5.987967 6.142115 43 H 7.358554 2.554592 4.508891 5.765123 5.469797 44 H 4.161918 2.314438 6.137417 3.360147 2.074141 45 H 3.484472 3.837623 6.773773 2.732955 2.039984 46 H 4.214192 4.653057 5.476699 2.616750 5.173929 47 H 3.468743 4.393658 6.576747 3.938780 5.960585 48 H 4.611251 3.474216 4.883682 3.353689 5.265758 6 7 8 9 10 6 N 0.000000 7 N 2.263648 0.000000 8 N 4.417735 6.414145 0.000000 9 N 9.165489 11.236739 7.634363 0.000000 10 C 1.321554 1.358127 5.708968 9.921122 0.000000 11 C 2.204493 1.320416 5.658980 11.327916 2.085245 12 C 2.429163 3.602033 3.377889 10.060027 3.468596 13 C 3.304725 4.413365 2.976946 10.026389 4.294692 14 C 4.604099 5.899599 2.479498 10.055601 5.724806 15 C 5.738563 6.934632 3.173093 10.363773 6.782665 16 C 4.688485 6.419892 1.304078 8.895240 5.961921 17 C 5.991114 8.019425 2.306489 7.761468 7.307842 18 C 5.207091 7.343694 1.378451 6.864030 6.510050 19 C 8.227826 10.359771 6.488553 1.162767 9.069294 20 C 5.596160 7.837644 2.462669 5.394483 6.811172 21 C 6.499763 8.758619 3.732139 4.832547 7.669992 22 C 7.229043 9.479592 4.877439 3.510004 8.287630 23 C 7.167911 9.369287 5.090806 2.592462 8.130450 24 C 6.354297 8.509320 4.251787 3.512689 7.318760 25 C 5.518115 7.705857 2.870714 4.835513 6.619443 26 C 4.054972 4.392930 4.434675 11.366156 4.686259 27 C 4.436861 4.494136 5.194005 11.538957 4.815090 28 C 5.530622 5.086078 6.543595 12.854693 5.677256 29 C 6.223340 5.561134 7.216238 13.942412 6.358476 30 C 5.958074 5.475205 6.695392 13.809970 6.260947 31 C 4.942618 4.912735 5.369343 12.587759 5.475544 32 H 2.100226 2.150186 6.322141 9.609782 1.081661 33 H 3.233278 2.147509 6.161340 12.277531 3.145338 34 H 3.209977 4.980027 1.939929 8.177895 4.338852 35 H 5.084203 6.145838 3.322882 10.951376 6.147522 36 H 6.857954 8.908120 3.349940 7.715721 8.158533 37 H 6.858415 9.077610 4.072210 5.636128 8.055274 38 H 8.055195 10.287840 5.836283 3.489896 9.081680 39 H 6.625070 8.659681 4.892241 3.495314 7.467203 40 H 5.117394 7.194189 2.523081 5.650477 6.195321 41 H 4.219155 4.538857 4.937982 10.732933 4.603412 42 H 7.173520 6.291065 8.289606 14.944961 7.188405 43 H 6.753627 6.154159 7.454870 14.720718 7.032632 44 H 3.256413 3.964564 4.097180 10.995530 4.117107 45 H 2.506693 4.183897 2.765157 9.239669 3.738895 46 H 5.634492 6.952891 2.992046 9.638415 6.658673 47 H 6.632910 7.925450 3.468256 10.536370 7.740586 48 H 6.093625 6.953547 4.180960 11.328241 6.997035 11 12 13 14 15 11 C 0.000000 12 C 2.526304 0.000000 13 C 3.381311 1.554404 0.000000 14 C 4.799858 2.546127 1.566521 0.000000 15 C 5.893464 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208050 4.788178 4.820242 3.915466 4.674642 18 C 6.664437 4.388017 4.275553 3.671816 4.348051 19 C 10.364877 8.981360 8.941573 8.924030 9.262665 20 C 7.375882 5.370805 5.290337 4.935094 5.478706 21 C 8.362457 6.411670 6.534252 6.147629 6.770244 22 C 9.241434 7.494035 7.602552 7.346150 7.885107 23 C 9.245770 7.690047 7.640433 7.546368 7.933460 24 C 8.361177 6.846807 6.609637 6.600961 6.870134 25 C 7.385032 5.646666 5.353197 5.238647 5.560269 26 C 3.315796 2.517401 1.524938 2.537702 2.999466 27 C 3.722367 3.583840 2.533580 3.623594 3.667087 28 C 4.395224 4.725833 3.809248 4.771639 4.660697 29 C 4.718077 5.085877 4.353233 5.125937 5.099414 30 C 4.397947 4.398238 3.851349 4.424174 4.640333 31 C 3.703075 3.113826 2.564708 3.126884 3.618823 32 H 3.129604 4.454669 5.221576 6.626677 7.632717 33 H 1.081136 2.864008 3.581325 4.878671 5.915729 34 H 4.348772 2.649794 1.923948 2.490863 3.089807 35 H 4.926139 2.741780 2.169481 1.093748 2.155305 36 H 8.127575 5.746470 5.879526 4.951718 5.673791 37 H 8.603131 6.560172 6.823103 6.313136 7.049169 38 H 10.077562 8.354333 8.563914 8.277698 8.864931 39 H 8.611902 7.306336 6.952718 7.077460 7.211553 40 H 6.837021 5.159998 4.636956 4.613524 4.786590 41 H 3.993246 3.821019 2.723372 3.863665 3.820093 42 H 5.551329 6.133885 5.437070 6.177025 6.063775 43 H 5.053256 5.079351 4.700523 5.098659 5.352891 44 H 2.733062 1.091520 2.188688 2.822057 4.231915 45 H 3.303837 1.091504 2.178040 2.727103 4.173357 46 H 6.063208 4.221516 2.782766 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173011 1.093181 48 H 5.880295 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248511 5.761993 10.309398 6.772739 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883453 8.762108 29 C 6.579097 8.991440 8.559316 12.931489 9.557759 30 C 5.873344 8.218709 7.969337 12.748245 9.103310 31 C 4.531326 6.856551 6.616183 11.505551 7.773931 32 H 6.741484 7.896119 7.011034 8.851207 7.099626 33 H 5.736686 7.635838 7.223043 11.285568 8.081097 34 H 2.449662 4.201275 3.186524 7.115456 3.795534 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186187 5.882597 4.633901 2.675540 3.408173 40 H 3.780177 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635941 13.949759 10.628323 43 H 6.517760 8.777416 8.669673 13.640841 9.878353 44 H 3.392238 5.150884 5.019916 9.901027 6.141735 45 H 2.548464 3.918943 3.537073 8.146969 4.487899 46 H 2.767501 4.802515 4.192119 8.574517 5.087113 47 H 2.691467 4.483714 4.393809 9.427054 5.577738 48 H 3.436175 5.707921 5.404757 10.243020 6.527605 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939998 6.727507 27 C 8.712149 9.622834 9.383105 8.163019 7.075887 28 C 10.095526 11.006742 10.743113 9.501265 8.438003 29 C 10.854731 11.865665 11.728578 10.541321 9.396698 30 C 10.334796 11.445411 11.470925 10.378075 9.144933 31 C 8.979946 10.114069 10.200404 9.159586 7.895192 32 H 7.863290 8.312595 8.054191 7.301139 6.793867 33 H 9.097799 10.059916 10.117584 9.212755 8.157655 34 H 5.122234 6.015257 5.862931 4.746648 3.557327 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274952 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690715 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435728 43 H 11.063353 12.226199 12.334886 11.287929 10.022118 44 H 7.104900 8.264781 8.581042 7.804154 6.566968 45 H 5.426135 6.531034 6.836350 6.118676 4.925835 46 H 6.444848 7.430744 7.308453 6.149021 4.919348 47 H 6.777244 7.931296 8.083841 7.115973 5.805078 48 H 7.833631 8.935935 8.936109 7.821999 6.540060 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445493 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661076 5.657072 6.495033 7.264900 7.268788 33 H 3.144001 3.636078 4.050615 4.069365 3.624401 34 H 3.196936 3.610560 4.996128 5.879235 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302305 8.318026 9.605193 10.031166 9.213571 37 H 8.343087 9.152525 10.522670 11.167965 10.523654 38 H 10.065110 10.645775 12.031843 12.861322 12.395016 39 H 8.165879 8.204640 9.489145 10.621784 10.600081 40 H 5.909471 6.141794 7.481222 8.488865 8.328951 41 H 2.146788 1.082754 2.148931 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733477 3.980162 4.918416 4.974911 4.042828 45 H 3.462139 4.492179 5.717540 6.138478 5.431932 46 H 3.323533 3.655209 4.737292 5.442469 5.225148 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667163 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517462 0.000000 33 H 3.127966 4.160725 0.000000 34 H 4.436906 4.969714 4.928099 0.000000 35 H 2.830112 7.123372 4.804307 3.491884 0.000000 36 H 7.853697 8.695380 8.562200 5.242911 5.204746 37 H 9.145789 8.313532 9.276272 5.649034 6.816195 38 H 11.047808 9.062181 10.901327 7.037901 8.943670 39 H 9.458340 7.363690 9.485198 5.033744 8.086503 40 H 7.138371 6.441009 7.567638 2.774481 5.629786 41 H 3.369232 5.303926 4.179187 3.168276 4.521699 42 H 3.390745 8.052864 4.836588 6.932970 6.062349 43 H 2.135914 8.060515 4.146357 6.558652 4.573265 44 H 2.800126 5.152982 2.699870 3.637906 2.572080 45 H 4.103611 4.586088 3.797626 2.551768 3.016627 46 H 4.248955 7.402228 6.237029 2.666747 3.062500 47 H 4.430939 8.585881 6.843243 3.901284 2.516595 48 H 3.068138 7.892708 5.739314 3.759888 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106203 7.359023 5.454681 42 H 11.094026 12.251211 13.933174 11.597916 9.507666 43 H 9.722772 11.168835 13.144501 11.562312 9.247863 44 H 6.042568 7.113361 9.072074 8.320279 6.123819 45 H 4.824906 5.522104 7.348621 6.693072 4.614344 46 H 5.813770 6.882158 8.457144 6.374371 4.037617 47 H 5.374001 6.966378 8.862343 7.533019 5.145532 48 H 6.704004 8.113988 9.926096 8.087154 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464560 5.974725 4.522602 0.000000 45 H 4.568100 7.197554 6.081202 1.773212 0.000000 46 H 3.496108 6.397850 6.060038 4.768066 4.402617 47 H 4.898591 6.877922 5.989142 4.920123 4.819586 48 H 3.556894 5.136204 4.548399 4.419696 4.734169 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301471 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2715787066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000008 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1331 705. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000784 -0.000000653 2 9 0.000000095 -0.000000004 0.000000002 3 9 0.000000756 0.000001224 0.000000497 4 8 0.000000208 0.000000285 0.000000139 5 7 -0.000000306 -0.000000558 0.000000261 6 7 -0.000000806 0.000000869 0.000000809 7 7 -0.000000067 0.000000030 0.000000803 8 7 0.000000081 -0.000000268 -0.000000284 9 7 -0.000000323 -0.000000397 -0.000000080 10 6 -0.000000412 0.000000610 0.000001012 11 6 -0.000000871 0.000001044 0.000001393 12 6 -0.000000213 -0.000000028 0.000000045 13 6 0.000000038 -0.000000072 0.000000056 14 6 0.000000225 -0.000000081 -0.000000340 15 6 0.000000555 0.000000001 -0.000000503 16 6 -0.000000052 -0.000000404 -0.000000427 17 6 -0.000000222 -0.000000859 -0.000000610 18 6 -0.000000133 -0.000000604 -0.000000456 19 6 -0.000000325 -0.000000430 -0.000000164 20 6 -0.000000160 -0.000000531 -0.000000396 21 6 -0.000000406 -0.000000835 -0.000000344 22 6 -0.000000511 -0.000000723 -0.000000323 23 6 -0.000000198 -0.000000489 -0.000000238 24 6 -0.000000002 -0.000000222 -0.000000151 25 6 0.000000004 -0.000000196 -0.000000247 26 6 0.000000170 0.000000399 0.000000105 27 6 0.000000451 0.000000706 0.000000274 28 6 0.000000673 0.000000900 0.000000307 29 6 0.000000563 0.000000841 0.000000306 30 6 0.000000357 0.000000539 0.000000171 31 6 0.000000195 0.000000234 0.000000124 32 1 -0.000000734 0.000000528 0.000001097 33 1 -0.000000447 0.000000440 0.000000688 34 1 0.000000108 0.000000161 0.000000023 35 1 0.000000161 -0.000000229 -0.000000366 36 1 -0.000000355 -0.000001064 -0.000000764 37 1 -0.000000536 -0.000001049 -0.000000494 38 1 -0.000000622 -0.000000969 -0.000000377 39 1 0.000000110 0.000000032 -0.000000084 40 1 0.000000197 -0.000000057 -0.000000182 41 1 0.000000476 0.000000761 0.000000303 42 1 0.000000685 0.000001027 0.000000360 43 1 0.000000338 0.000000452 0.000000121 44 1 -0.000000382 -0.000000113 0.000000174 45 1 -0.000000389 -0.000000250 0.000000083 46 1 0.000000679 0.000000135 -0.000000449 47 1 0.000000679 -0.000000181 -0.000000759 48 1 0.000000712 0.000000177 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000074 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= 4.55D-13 DEPred=-2.02D-11 R=-2.26D-02 Trust test=-2.26D-02 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.29382482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90183 -0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 -0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 -0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 -0.00000 -0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 -0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 -0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 -0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 -0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A68 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 -0.00000 0.00000 -0.00000 -0.00000 2.08400 A82 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 -0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86515 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D9 3.11226 -0.00000 0.00000 -0.00001 -0.00001 3.11226 D10 -0.00411 0.00000 0.00000 0.00002 0.00002 -0.00409 D11 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13705 D12 -3.10996 0.00000 0.00000 0.00001 0.00001 -3.10995 D13 0.04028 -0.00000 0.00000 -0.00000 -0.00000 0.04027 D14 -1.57991 -0.00000 0.00000 -0.00001 -0.00001 -1.57992 D15 2.55660 -0.00000 0.00000 -0.00001 -0.00001 2.55658 D16 0.51626 -0.00000 0.00000 -0.00001 -0.00001 0.51625 D17 1.52253 0.00000 0.00000 -0.00001 -0.00001 1.52252 D18 -0.62415 0.00000 0.00000 -0.00001 -0.00001 -0.62416 D19 -2.66449 0.00000 0.00000 -0.00001 -0.00001 -2.66450 D20 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D21 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D22 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00184 D23 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13574 D24 0.00348 -0.00000 0.00000 -0.00001 -0.00001 0.00347 D25 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D26 -0.00753 0.00000 0.00000 0.00000 0.00000 -0.00753 D27 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D28 0.01324 -0.00000 0.00000 -0.00000 -0.00000 0.01324 D29 3.13949 -0.00000 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0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 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 0.000026 0.000004 NO Predicted change in Energy=-2.397230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962506 7.976557 6.690075 2 9 0 -2.017278 10.804806 2.789888 3 9 0 2.371009 9.380272 -0.060163 4 8 0 1.086110 8.435271 4.457240 5 7 0 1.114041 11.201010 5.099615 6 7 0 2.097942 10.929542 5.983451 7 7 0 2.721444 12.601889 4.591114 8 7 0 -0.484288 7.381161 6.490649 9 7 0 3.759696 4.203461 11.983765 10 6 0 3.035324 11.794264 5.636929 11 6 0 1.504559 12.195386 4.278950 12 6 0 -0.112846 10.439034 5.104446 13 6 0 -0.055273 9.197291 4.171208 14 6 0 -1.348774 8.336832 4.372332 15 6 0 -1.355691 7.109373 3.451677 16 6 0 -1.468509 7.891453 5.803968 17 6 0 -2.181132 7.280770 8.049666 18 6 0 -0.860607 7.035204 7.770816 19 6 0 2.978835 4.687720 11.271181 20 6 0 0.126611 6.441840 8.683643 21 6 0 -0.106633 6.377037 10.065282 22 6 0 0.822416 5.801237 10.916234 23 6 0 2.016675 5.281579 10.396190 24 6 0 2.265172 5.349605 9.018679 25 6 0 1.326808 5.924775 8.175836 26 6 0 0.059173 9.650888 2.719799 27 6 0 1.176783 9.302218 1.959861 28 6 0 1.284508 9.731898 0.645651 29 6 0 0.311468 10.509838 0.036796 30 6 0 -0.808051 10.865457 0.782487 31 6 0 -0.913196 10.435051 2.095240 32 1 0 3.978298 11.847453 6.164151 33 1 0 0.877839 12.587125 3.489889 34 1 0 0.930479 8.013152 5.323459 35 1 0 -2.212018 8.965309 4.135450 36 1 0 -2.731223 7.072863 8.956077 37 1 0 -1.014802 6.796868 10.485658 38 1 0 0.635277 5.758253 11.983825 39 1 0 3.189853 4.949282 8.616830 40 1 0 1.514946 5.971735 7.109118 41 1 0 1.957078 8.698090 2.405423 42 1 0 0.430824 10.827305 -0.992946 43 1 0 -1.601445 11.471650 0.359180 44 1 0 -0.937899 11.093220 4.816794 45 1 0 -0.267789 10.114801 6.135099 46 1 0 -0.468140 6.498720 3.631728 47 1 0 -2.243985 6.499169 3.635058 48 1 0 -1.360443 7.415298 2.402659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909572 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646210 4.245678 4.790712 0.000000 5 N 5.435521 3.911135 5.614122 2.839496 0.000000 6 N 5.901489 5.210513 6.245004 3.094271 1.350156 7 N 7.622769 5.378606 5.668862 4.478051 2.191980 8 N 2.556527 5.269444 7.420398 2.777058 4.368167 9 N 9.351333 12.707422 13.182717 9.039074 10.166450 10 C 7.187348 5.883321 6.222984 4.058810 2.081343 11 C 6.600508 4.068705 5.244378 3.787526 1.347138 12 C 4.086388 3.019574 5.827838 2.423105 1.444259 13 C 4.035702 2.888185 4.881068 1.401872 2.498825 14 C 2.847079 3.006978 5.879844 2.438353 3.846806 15 C 3.717672 3.812071 5.601633 2.954920 5.055370 16 C 1.739097 4.227700 7.165647 2.938621 4.256624 17 C 1.715562 6.333320 9.534108 4.991319 5.910097 18 C 2.544038 6.352750 8.790160 4.090193 5.328085 19 C 8.191613 11.589315 12.279611 8.003520 9.164531 20 C 3.984008 7.639900 9.493463 4.770418 6.039038 21 C 4.701755 8.728520 10.848168 6.091723 7.029837 22 C 6.076025 9.956760 11.648559 6.980420 7.942018 23 C 6.766863 10.229108 11.236554 6.788435 7.994255 24 C 6.296975 9.321825 9.933924 5.631895 7.136043 25 C 4.981518 8.000379 8.992358 4.493160 6.111225 26 C 5.262796 2.376571 3.625742 2.356062 3.029712 27 C 6.423863 3.626120 2.347927 2.645132 3.669797 28 C 7.592984 4.080524 1.342497 4.030982 4.693096 29 C 7.835976 3.617952 2.350964 4.944110 5.172425 30 C 6.920044 2.344263 3.608636 4.795567 4.737577 31 C 5.599676 1.355821 4.067471 3.684480 3.704410 32 H 7.964621 6.958426 6.885669 4.787617 3.123315 33 H 6.800498 3.471075 5.011620 4.268142 2.137364 34 H 4.126052 4.785560 5.738251 0.976084 3.200976 35 H 2.840241 2.287402 6.227319 3.355911 4.121971 36 H 2.450494 7.242859 10.613646 6.055388 6.833736 37 H 4.426247 8.734609 11.373303 6.590904 7.275843 38 H 6.774121 10.818143 12.696040 8.001197 8.788923 39 H 7.122381 9.764969 9.777238 5.820656 7.467523 40 H 4.923665 7.381797 7.984332 3.644909 5.616417 41 H 6.563624 4.514596 2.591490 2.244463 3.772797 42 H 8.869626 4.505946 2.593898 5.987968 6.142129 43 H 7.358559 2.554592 4.508891 5.765124 5.469812 44 H 4.161946 2.314431 6.137408 3.360147 2.074142 45 H 3.484477 3.837611 6.773777 2.732961 2.039983 46 H 4.214184 4.653053 5.476693 2.616753 5.173928 47 H 3.468728 4.393656 6.576745 3.938783 5.960585 48 H 4.611242 3.474211 4.883681 3.353695 5.265763 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417712 6.414121 0.000000 9 N 9.165445 11.236674 7.634363 0.000000 10 C 1.321554 1.358126 5.708940 9.921055 0.000000 11 C 2.204492 1.320416 5.658966 11.327872 2.085245 12 C 2.429163 3.602034 3.377886 10.060019 3.468597 13 C 3.304732 4.413362 2.976943 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934628 3.173100 10.363785 6.782665 16 C 4.688473 6.419885 1.304078 8.895241 5.961908 17 C 5.991099 8.019422 2.306489 7.761469 7.307828 18 C 5.207068 7.343675 1.378452 6.864030 6.510024 19 C 8.227783 10.359711 6.488554 1.162767 9.069231 20 C 5.596129 7.837611 2.462670 5.394484 6.811132 21 C 6.499754 8.758613 3.732142 4.832547 7.669977 22 C 7.229027 9.479573 4.877441 3.510004 8.287605 23 C 7.167870 9.369234 5.090806 2.592462 8.130392 24 C 6.354233 8.509238 4.251786 3.512689 7.318675 25 C 5.518052 7.705783 2.870712 4.835513 6.619364 26 C 4.054992 4.392939 4.434673 11.366152 4.686276 27 C 4.436890 4.494140 5.194003 11.538953 4.815112 28 C 5.530654 5.086090 6.543593 12.854689 5.677286 29 C 6.223371 5.561157 7.216236 13.942408 6.358509 30 C 5.958098 5.475233 6.695391 13.809965 6.260977 31 C 4.942637 4.912757 5.369342 12.587755 5.475567 32 H 2.100226 2.150186 6.322108 9.609699 1.081661 33 H 3.233277 2.147509 6.161332 12.277494 3.145338 34 H 3.209968 4.979999 1.939926 8.177891 4.338831 35 H 5.084199 6.145843 3.322881 10.951375 6.147522 36 H 6.857939 8.908120 3.349940 7.715724 8.158520 37 H 6.858428 9.077634 4.072215 5.636127 8.055288 38 H 8.055192 10.287838 5.836286 3.489896 9.081671 39 H 6.624988 8.659572 4.892238 3.495315 7.467092 40 H 5.117310 7.194089 2.523077 5.650477 6.195219 41 H 4.219184 4.538849 4.937980 10.732929 4.603428 42 H 7.173552 6.291091 8.289605 14.944957 7.188441 43 H 6.753649 6.154192 7.454869 14.720713 7.032663 44 H 3.256411 3.964569 4.097187 10.995529 4.117110 45 H 2.506688 4.183899 2.765154 9.239668 3.738894 46 H 5.634498 6.952880 2.992055 9.638430 6.658670 47 H 6.632909 7.925447 3.468262 10.536384 7.740583 48 H 6.093637 6.953550 4.180966 11.328253 6.997043 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799862 2.546127 1.566520 0.000000 15 C 5.893466 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208056 4.788189 4.820246 3.915466 4.674637 18 C 6.664429 4.388021 4.275554 3.671817 4.348053 19 C 10.364836 8.981354 8.941569 8.924032 9.262675 20 C 7.375863 5.370805 5.290337 4.935095 5.478712 21 C 8.362462 6.411688 6.534262 6.147633 6.770246 22 C 9.241428 7.494048 7.602559 7.346153 7.885111 23 C 9.245735 7.690042 7.640430 7.546369 7.933469 24 C 8.361117 6.846786 6.609624 6.600960 6.870148 25 C 7.384977 5.646643 5.353182 5.238646 5.560284 26 C 3.315805 2.517401 1.524938 2.537701 2.999464 27 C 3.722369 3.583840 2.533580 3.623593 3.667085 28 C 4.395232 4.725833 3.809248 4.771639 4.660694 29 C 4.718094 5.085876 4.353233 5.125936 5.099411 30 C 4.397969 4.398236 3.851348 4.424173 4.640329 31 C 3.703095 3.113823 2.564707 3.126883 3.618820 32 H 3.129604 4.454670 5.221578 6.626672 7.632716 33 H 1.081136 2.864009 3.581322 4.878678 5.915731 34 H 4.348753 2.649792 1.923948 2.490865 3.089814 35 H 4.926148 2.741777 2.169480 1.093748 2.155305 36 H 8.127583 5.746483 5.879530 4.951717 5.673785 37 H 8.603162 6.560208 6.823123 6.313143 7.049166 38 H 10.077571 8.354355 8.563926 8.277703 8.864932 39 H 8.611820 7.306301 6.952696 7.077457 7.211572 40 H 6.836943 5.159958 4.636929 4.613521 4.786611 41 H 3.993240 3.821021 2.723372 3.863664 3.820092 42 H 5.551346 6.133884 5.437069 6.177025 6.063772 43 H 5.053282 5.079348 4.700523 5.098658 5.352887 44 H 2.733066 1.091520 2.188689 2.822063 4.231918 45 H 3.303838 1.091503 2.178040 2.727095 4.173353 46 H 6.063204 4.221517 2.782765 2.168563 1.092273 47 H 6.849311 4.714169 3.515363 2.173012 1.093181 48 H 5.880301 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723024 3.030345 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248513 5.761994 10.309394 6.772738 27 C 4.874934 7.242070 6.561822 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883449 8.762107 29 C 6.579097 8.991441 8.559317 12.931485 9.557758 30 C 5.873344 8.218712 7.969338 12.748241 9.103310 31 C 4.531327 6.856554 6.616184 11.505547 7.773930 32 H 6.741467 7.896097 7.011000 8.851127 7.099577 33 H 5.736693 7.635854 7.223043 11.285534 8.081086 34 H 2.449661 4.201275 3.186523 7.115452 3.795531 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743819 2.729642 4.584179 2.162436 38 H 6.867830 5.072261 4.649486 2.673232 3.408407 39 H 6.186186 5.882601 4.633901 2.675541 3.408173 40 H 3.780176 4.032269 2.685528 4.595045 2.151186 41 H 4.892383 7.140803 6.284265 9.784105 6.917899 42 H 7.643607 10.058283 9.635941 13.949755 10.628322 43 H 6.517761 8.777420 8.669674 13.640837 9.878353 44 H 3.392252 5.150909 5.019931 9.901027 6.141745 45 H 2.548461 3.918951 3.537078 8.146969 4.487902 46 H 2.767502 4.802512 4.192123 8.574532 5.087122 47 H 2.691465 4.483706 4.393810 9.427066 5.577743 48 H 3.436175 5.707917 5.404759 10.243032 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043738 9.087569 9.047080 7.939985 6.727493 27 C 8.712158 9.622841 9.383102 8.163005 7.075874 28 C 10.095534 11.006748 10.743110 9.501252 8.437990 29 C 10.854740 11.865671 11.728574 10.541308 9.396685 30 C 10.334804 11.445417 11.470922 10.378062 9.144921 31 C 8.979955 10.114075 10.200401 9.159573 7.895180 32 H 7.863265 8.312558 8.054119 7.301038 6.793776 33 H 9.097811 10.059918 10.117556 9.212703 8.157609 34 H 5.122241 6.015262 5.862927 4.746634 3.557310 35 H 6.804021 8.074539 8.405271 7.547481 6.171942 36 H 2.933085 4.252952 5.274956 5.285594 4.288881 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265569 9.061629 8.690711 7.419059 6.433210 42 H 11.932232 12.932257 12.766457 11.558662 10.435716 43 H 11.063361 12.226205 12.334883 11.287918 10.022106 44 H 7.104928 8.264802 8.581045 7.804141 6.566954 45 H 5.426158 6.531051 6.836352 6.118661 4.925817 46 H 6.444851 7.430750 7.308467 6.149041 4.919367 47 H 6.777239 7.931296 8.083852 7.115994 5.805098 48 H 7.833633 8.935940 8.936119 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661095 5.657098 6.495069 7.264938 7.268821 33 H 3.144000 3.636065 4.050604 4.069367 3.624416 34 H 3.196936 3.610561 4.996130 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302307 8.318027 9.605194 10.031168 9.213573 37 H 8.343106 9.152543 10.522688 11.167983 10.523672 38 H 10.065122 10.645787 12.031856 12.861334 12.395027 39 H 8.165858 8.204617 9.489123 10.621764 10.600061 40 H 5.909447 6.141768 7.481198 8.488844 8.328930 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733471 3.980156 4.918407 4.974900 4.042818 45 H 3.462138 4.492182 5.717542 6.138476 5.431927 46 H 3.323528 3.655204 4.737285 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963496 5.409578 48 H 2.667161 3.192813 3.930582 4.238958 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517486 0.000000 33 H 3.127982 4.160726 0.000000 34 H 4.436905 4.969692 4.928081 0.000000 35 H 2.830112 7.123370 4.804322 3.491884 0.000000 36 H 7.853700 8.695358 8.562220 5.242911 5.204745 37 H 9.145808 8.313536 9.276310 5.649049 6.816201 38 H 11.047820 9.062160 10.901343 7.037911 8.943673 39 H 9.458319 7.363562 9.485124 5.033722 8.086498 40 H 7.138349 6.440895 7.567569 2.774448 5.629782 41 H 3.369232 5.303947 4.179165 3.168278 4.521699 42 H 3.390745 8.052907 4.836590 6.932971 6.062350 43 H 2.135914 8.060549 4.146380 6.558652 4.573266 44 H 2.800117 5.152983 2.699877 3.637907 2.572083 45 H 4.103604 4.586086 3.797629 2.551771 3.016613 46 H 4.248950 7.402225 6.237023 2.666757 3.062500 47 H 4.430937 8.585876 6.843249 3.901290 2.516597 48 H 3.068133 7.892716 5.739317 3.759897 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315576 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299510 4.958348 4.303132 0.000000 40 H 4.759589 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816854 10.106215 7.359000 5.454653 42 H 11.094027 12.251229 13.933186 11.597896 9.507645 43 H 9.722776 11.168854 13.144513 11.562293 9.247844 44 H 6.042594 7.113407 9.072105 8.320251 6.123789 45 H 4.824915 5.522143 7.348648 6.693046 4.614309 46 H 5.813766 6.882157 8.457148 6.374395 4.037646 47 H 5.373990 6.966364 8.862337 7.533047 5.145565 48 H 6.703998 8.113987 9.926099 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464556 5.974713 4.522591 0.000000 45 H 4.568106 7.197552 6.081194 1.773211 0.000000 46 H 3.496103 6.397843 6.060032 4.768069 4.402618 47 H 4.898590 6.877920 5.989140 4.920128 4.819579 48 H 3.556896 5.136201 4.548393 4.419694 4.734164 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717441642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000008 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1331 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3049 2479. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000171 -0.000000782 -0.000000629 2 9 -0.000000016 -0.000000005 -0.000000098 3 9 0.000000808 0.000001221 0.000000461 4 8 0.000000155 0.000000305 0.000000084 5 7 -0.000000568 0.000001055 0.000000924 6 7 -0.000000191 -0.000000509 0.000000476 7 7 -0.000001151 0.000001179 0.000001336 8 7 -0.000000022 -0.000000354 -0.000000364 9 7 -0.000000352 -0.000000405 -0.000000105 10 6 -0.000000856 0.000000301 0.000000911 11 6 0.000000043 -0.000000383 0.000000030 12 6 -0.000000359 0.000000005 0.000000436 13 6 0.000000174 0.000000338 0.000000014 14 6 0.000000212 -0.000000190 -0.000000283 15 6 0.000000635 0.000000025 -0.000000510 16 6 0.000000168 -0.000000342 -0.000000372 17 6 -0.000000221 -0.000000848 -0.000000625 18 6 -0.000000123 -0.000000526 -0.000000415 19 6 -0.000000268 -0.000000427 -0.000000127 20 6 -0.000000190 -0.000000547 -0.000000321 21 6 -0.000000386 -0.000000753 -0.000000467 22 6 -0.000000367 -0.000000801 -0.000000360 23 6 -0.000000317 -0.000000447 -0.000000195 24 6 -0.000000066 -0.000000196 -0.000000172 25 6 0.000000001 -0.000000291 -0.000000230 26 6 0.000000369 0.000000353 0.000000154 27 6 0.000000456 0.000000681 0.000000254 28 6 0.000000526 0.000000937 0.000000386 29 6 0.000000565 0.000000834 0.000000308 30 6 0.000000392 0.000000504 0.000000172 31 6 0.000000273 0.000000372 0.000000036 32 1 -0.000000697 0.000000558 0.000001175 33 1 -0.000000337 0.000000364 0.000000754 34 1 0.000000120 0.000000089 0.000000018 35 1 0.000000132 -0.000000271 -0.000000359 36 1 -0.000000314 -0.000001118 -0.000000727 37 1 -0.000000551 -0.000000995 -0.000000501 38 1 -0.000000602 -0.000000950 -0.000000382 39 1 0.000000097 0.000000008 -0.000000059 40 1 0.000000156 -0.000000031 -0.000000214 41 1 0.000000498 0.000000768 0.000000303 42 1 0.000000680 0.000001012 0.000000390 43 1 0.000000339 0.000000441 0.000000138 44 1 -0.000000317 -0.000000144 0.000000199 45 1 -0.000000408 -0.000000173 0.000000214 46 1 0.000000665 0.000000146 -0.000000452 47 1 0.000000664 -0.000000174 -0.000000744 48 1 0.000000721 0.000000165 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001336 RMS 0.000000510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000085 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= 2.73D-12 DEPred=-2.40D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.74357778D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332933D-03 Quartic linear search produced a step of -0.52674. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 -0.00000 0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 0.00000 2.64915 R6 1.84453 0.00000 -0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 0.00000 0.00000 -0.00000 0.00000 2.55143 R8 2.54572 -0.00000 -0.00000 0.00000 -0.00000 2.54572 R9 2.72925 -0.00000 -0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 -0.00000 0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 -0.00000 0.00000 2.56649 R12 2.49522 -0.00000 -0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 -0.00000 0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 -0.00000 0.00000 -0.00000 2.60490 R15 2.19731 -0.00000 -0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 0.00000 0.00000 -0.00000 0.00000 2.04404 R17 2.04305 -0.00000 -0.00000 0.00000 -0.00000 2.04305 R18 2.93740 -0.00000 -0.00000 0.00000 -0.00000 2.93740 R19 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 0.00000 0.00000 -0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 -0.00000 0.00000 2.96030 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 -0.00000 0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 -0.00000 0.00000 -0.00000 2.84231 R25 2.06689 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 -0.00000 -0.00000 0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 -0.00000 0.00000 -0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 0.00000 2.04178 R31 2.77728 -0.00000 -0.00000 0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 -0.00000 0.00000 2.70173 R33 2.65069 -0.00000 -0.00000 0.00000 -0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 -0.00000 0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 0.00000 2.05081 R37 2.65016 -0.00000 -0.00000 0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 0.00000 2.64826 R40 2.61966 -0.00000 -0.00000 0.00000 -0.00000 2.61966 R41 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 -0.00000 0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 -0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 -0.00000 0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 -0.00000 0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 -0.00000 -0.00000 0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 -0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 -0.00000 -0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 -0.00000 0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 -0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 0.00000 2.14603 A14 2.20835 0.00000 -0.00000 0.00000 -0.00000 2.20835 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90184 0.00000 -0.00000 0.00000 -0.00000 1.90183 A17 1.85508 0.00000 0.00000 -0.00000 0.00000 1.85508 A18 1.92683 0.00000 -0.00000 0.00000 -0.00000 1.92683 A19 1.91226 0.00000 0.00000 -0.00000 0.00000 1.91226 A20 1.89608 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.166441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962503 7.976563 6.690077 2 9 0 -2.017278 10.804803 2.789888 3 9 0 2.371016 9.380277 -0.060158 4 8 0 1.086113 8.435272 4.457242 5 7 0 1.114037 11.201016 5.099611 6 7 0 2.097948 10.929548 5.983436 7 7 0 2.721425 12.601909 4.591106 8 7 0 -0.484287 7.381157 6.490650 9 7 0 3.759689 4.203445 11.983765 10 6 0 3.035320 11.794280 5.636914 11 6 0 1.504543 12.195395 4.278945 12 6 0 -0.112846 10.439032 5.104449 13 6 0 -0.055271 9.197291 4.171210 14 6 0 -1.348771 8.336830 4.372332 15 6 0 -1.355684 7.109370 3.451679 16 6 0 -1.468507 7.891452 5.803968 17 6 0 -2.181130 7.280775 8.049669 18 6 0 -0.860606 7.035204 7.770817 19 6 0 2.978830 4.687708 11.271181 20 6 0 0.126610 6.441837 8.683644 21 6 0 -0.106626 6.377049 10.065285 22 6 0 0.822421 5.801246 10.916237 23 6 0 2.016671 5.281570 10.396190 24 6 0 2.265161 5.349582 9.018677 25 6 0 1.326799 5.924755 8.175835 26 6 0 0.059176 9.650889 2.719801 27 6 0 1.176788 9.302221 1.959864 28 6 0 1.284513 9.731901 0.645654 29 6 0 0.311472 10.509840 0.036799 30 6 0 -0.808048 10.865456 0.782488 31 6 0 -0.913194 10.435050 2.095241 32 1 0 3.978297 11.847474 6.164129 33 1 0 0.877814 12.587133 3.489890 34 1 0 0.930481 8.013150 5.323460 35 1 0 -2.212016 8.965305 4.135448 36 1 0 -2.731221 7.072870 8.956080 37 1 0 -1.014789 6.796895 10.485662 38 1 0 0.635288 5.758273 11.983829 39 1 0 3.189836 4.949245 8.616827 40 1 0 1.514931 5.971705 7.109115 41 1 0 1.957083 8.698094 2.405427 42 1 0 0.430829 10.827307 -0.992943 43 1 0 -1.601442 11.471648 0.359180 44 1 0 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6.333318 9.534109 4.991319 5.910097 18 C 2.544038 6.352749 8.790160 4.090194 5.328090 19 C 8.191612 11.589317 12.279612 8.003522 9.164546 20 C 3.984007 7.639901 9.493464 4.770419 6.039046 21 C 4.701755 8.728516 10.848165 6.091719 7.029835 22 C 6.076025 9.956757 11.648556 6.980418 7.942020 23 C 6.766863 10.229109 11.236555 6.788437 7.994269 24 C 6.296974 9.321831 9.933930 5.631902 7.136066 25 C 4.981517 8.000384 8.992364 4.493168 6.111248 26 C 5.262794 2.376571 3.625742 2.356062 3.029707 27 C 6.423863 3.626120 2.347927 2.645131 3.669792 28 C 7.592984 4.080524 1.342497 4.030982 4.693090 29 C 7.835976 3.617952 2.350964 4.944110 5.172418 30 C 6.920042 2.344263 3.608636 4.795567 4.737569 31 C 5.599673 1.355821 4.067471 3.684480 3.704404 32 H 7.964627 6.958418 6.885649 4.787621 3.123314 33 H 6.800484 3.471060 5.011628 4.268150 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200983 35 H 2.840241 2.287403 6.227318 3.355911 4.121970 36 H 2.450495 7.242857 10.613646 6.055387 6.833736 37 H 4.426248 8.734601 11.373295 6.590896 7.275831 38 H 6.774121 10.818139 12.696034 8.001192 8.788919 39 H 7.122380 9.764978 9.777248 5.820668 7.467555 40 H 4.923664 7.381806 7.984342 3.644925 5.616450 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869625 4.505945 2.593898 5.987967 6.142121 43 H 7.358557 2.554592 4.508891 5.765124 5.469804 44 H 4.161932 2.314435 6.137413 3.360147 2.074141 45 H 3.484475 3.837617 6.773775 2.732958 2.039984 46 H 4.214188 4.653055 5.476696 2.616751 5.173928 47 H 3.468735 4.393657 6.576746 3.938781 5.960585 48 H 4.611246 3.474213 4.883682 3.353692 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417724 6.414134 0.000000 9 N 9.165467 11.236707 7.634363 0.000000 10 C 1.321554 1.358127 5.708954 9.921089 0.000000 11 C 2.204493 1.320416 5.658973 11.327894 2.085245 12 C 2.429163 3.602034 3.377887 10.060022 3.468596 13 C 3.304728 4.413364 2.976944 10.026386 4.294693 14 C 4.604098 5.899598 2.479498 10.055602 5.724804 15 C 5.738565 6.934630 3.173097 10.363779 6.782665 16 C 4.688479 6.419889 1.304078 8.895240 5.961915 17 C 5.991107 8.019424 2.306489 7.761469 7.307836 18 C 5.207080 7.343685 1.378452 6.864030 6.510037 19 C 8.227804 10.359741 6.488553 1.162767 9.069263 20 C 5.596145 7.837628 2.462670 5.394484 6.811153 21 C 6.499760 8.758618 3.732141 4.832547 7.669986 22 C 7.229037 9.479584 4.877440 3.510004 8.287619 23 C 7.167891 9.369261 5.090806 2.592462 8.130422 24 C 6.354264 8.509278 4.251786 3.512689 7.318716 25 C 5.518083 7.705820 2.870713 4.835513 6.619403 26 C 4.054981 4.392934 4.434674 11.366154 4.686268 27 C 4.436875 4.494138 5.194004 11.538955 4.815100 28 C 5.530637 5.086084 6.543594 12.854690 5.677270 29 C 6.223355 5.561145 7.216237 13.942410 6.358492 30 C 5.958085 5.475218 6.695392 13.809968 6.260961 31 C 4.942627 4.912746 5.369343 12.587757 5.475555 32 H 2.100226 2.150186 6.322125 9.609741 1.081661 33 H 3.233278 2.147509 6.161336 12.277512 3.145338 34 H 3.209973 4.980013 1.939927 8.177893 4.338842 35 H 5.084201 6.145840 3.322882 10.951376 6.147522 36 H 6.857948 8.908121 3.349940 7.715723 8.158527 37 H 6.858424 9.077625 4.072213 5.636127 8.055284 38 H 8.055195 10.287841 5.836285 3.489896 9.081678 39 H 6.625027 8.659625 4.892239 3.495314 7.467145 40 H 5.117350 7.194137 2.523079 5.650477 6.195268 41 H 4.219168 4.538853 4.937981 10.732931 4.603420 42 H 7.173536 6.291077 8.289605 14.944959 7.188422 43 H 6.753637 6.154175 7.454869 14.720716 7.032647 44 H 3.256412 3.964566 4.097183 10.995529 4.117108 45 H 2.506690 4.183898 2.765155 9.239668 3.738895 46 H 5.634495 6.952886 2.992051 9.638423 6.658672 47 H 6.632910 7.925448 3.468259 10.536377 7.740585 48 H 6.093631 6.953548 4.180963 11.328247 6.997039 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381310 1.554405 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893464 3.919560 2.562852 1.534376 0.000000 16 C 5.448729 2.969396 2.523559 1.504088 2.481461 17 C 7.208054 4.788184 4.820244 3.915466 4.674639 18 C 6.664434 4.388019 4.275554 3.671816 4.348052 19 C 10.364856 8.981357 8.941571 8.924031 9.262670 20 C 7.375873 5.370805 5.290337 4.935094 5.478709 21 C 8.362460 6.411680 6.534257 6.147631 6.770245 22 C 9.241432 7.494042 7.602555 7.346152 7.885109 23 C 9.245753 7.690044 7.640431 7.546369 7.933465 24 C 8.361146 6.846795 6.609630 6.600961 6.870141 25 C 7.385004 5.646653 5.353189 5.238647 5.560277 26 C 3.315800 2.517401 1.524938 2.537701 2.999465 27 C 3.722367 3.583840 2.533580 3.623594 3.667086 28 C 4.395227 4.725833 3.809248 4.771639 4.660695 29 C 4.718084 5.085876 4.353233 5.125937 5.099413 30 C 4.397957 4.398237 3.851348 4.424174 4.640331 31 C 3.703084 3.113825 2.564708 3.126883 3.618822 32 H 3.129604 4.454669 5.221577 6.626674 7.632717 33 H 1.081136 2.864008 3.581323 4.878674 5.915730 34 H 4.348763 2.649793 1.923948 2.490864 3.089810 35 H 4.926143 2.741779 2.169481 1.093748 2.155305 36 H 8.127580 5.746477 5.879529 4.951717 5.673788 37 H 8.603149 6.560192 6.823113 6.313140 7.049167 38 H 10.077568 8.354345 8.563920 8.277701 8.864932 39 H 8.611859 7.306317 6.952706 7.077458 7.211563 40 H 6.836980 5.159977 4.636941 4.613522 4.786601 41 H 3.993242 3.821020 2.723372 3.863664 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063774 43 H 5.053268 5.079350 4.700523 5.098659 5.352889 44 H 2.733064 1.091520 2.188688 2.822060 4.231916 45 H 3.303837 1.091503 2.178040 2.727099 4.173355 46 H 6.063206 4.221516 2.782766 2.168563 1.092273 47 H 6.849309 4.714169 3.515363 2.173012 1.093181 48 H 5.880298 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723023 3.030346 2.503245 3.718615 1.402686 22 C 5.979347 4.407668 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271597 1.429696 2.802028 24 C 5.543981 4.943479 3.764160 2.453807 2.424596 25 C 4.160214 3.763014 2.486339 3.720303 1.402033 26 C 3.865427 6.248512 5.761994 10.309395 6.772738 27 C 4.874935 7.242070 6.561823 10.547118 7.381997 28 C 6.129810 8.534526 7.914648 11.883451 8.762108 29 C 6.579097 8.991441 8.559317 12.931487 9.557758 30 C 5.873344 8.218711 7.969337 12.748243 9.103310 31 C 4.531327 6.856553 6.616183 11.505549 7.773930 32 H 6.741476 7.896109 7.011018 8.851167 7.099602 33 H 5.736689 7.635846 7.223043 11.285551 8.081091 34 H 2.449661 4.201275 3.186523 7.115454 3.795533 35 H 2.118944 4.261422 4.332148 9.806191 5.702907 36 H 3.492897 1.080466 2.214828 6.607069 2.939323 37 H 4.829303 2.743821 2.729641 4.584179 2.162435 38 H 6.867829 5.072262 4.649486 2.673232 3.408407 39 H 6.186187 5.882599 4.633901 2.675541 3.408173 40 H 3.780177 4.032266 2.685527 4.595045 2.151185 41 H 4.892384 7.140803 6.284265 9.784107 6.917899 42 H 7.643607 10.058283 9.635941 13.949757 10.628322 43 H 6.517760 8.777418 8.669674 13.640839 9.878353 44 H 3.392244 5.150897 5.019923 9.901026 6.141740 45 H 2.548462 3.918948 3.537075 8.146968 4.487901 46 H 2.767501 4.802513 4.192121 8.574525 5.087117 47 H 2.691466 4.483710 4.393809 9.427060 5.577741 48 H 3.436175 5.707919 5.404758 10.243026 6.527608 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402407 0.000000 24 C 2.788629 2.426156 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043733 9.087566 9.047081 7.939991 6.727500 27 C 8.712154 9.622838 9.383104 8.163011 7.075880 28 C 10.095530 11.006745 10.743112 9.501258 8.437996 29 C 10.854736 11.865668 11.728576 10.541314 9.396691 30 C 10.334801 11.445414 11.470924 10.378068 9.144927 31 C 8.979951 10.114072 10.200403 9.159579 7.895186 32 H 7.863279 8.312578 8.054155 7.301088 6.793821 33 H 9.097806 10.059918 10.117570 9.212728 8.157631 34 H 5.122238 6.015260 5.862929 4.746641 3.557318 35 H 6.804020 8.074538 8.405271 7.547482 6.171943 36 H 2.933086 4.252953 5.274954 5.285591 4.288878 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265565 9.061626 8.690713 7.419065 6.433217 42 H 11.932228 12.932254 12.766458 11.558667 10.435721 43 H 11.063358 12.226202 12.334885 11.287923 10.022112 44 H 7.104915 8.264792 8.581043 7.804146 6.566960 45 H 5.426147 6.531043 6.836350 6.118667 4.925824 46 H 6.444849 7.430747 7.308460 6.149031 4.919358 47 H 6.777241 7.931296 8.083846 7.115984 5.805089 48 H 7.833632 8.935938 8.936114 7.822006 6.540067 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661085 5.657085 6.495050 7.264918 7.268804 33 H 3.144000 3.636071 4.050608 4.069365 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999205 5.054949 4.101713 36 H 7.302306 8.318027 9.605193 10.031167 9.213572 37 H 8.343097 9.152534 10.522680 11.167975 10.523664 38 H 10.065117 10.645781 12.031850 12.861328 12.395022 39 H 8.165868 8.204627 9.489133 10.621773 10.600070 40 H 5.909458 6.141780 7.481209 8.488853 8.328940 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974906 4.042823 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323530 3.655207 4.737288 5.442465 5.225145 47 H 4.009436 4.729168 5.642460 5.963497 5.409579 48 H 2.667162 3.192813 3.930583 4.238960 3.851455 31 32 33 34 35 31 C 0.000000 32 H 6.517474 0.000000 33 H 3.127973 4.160726 0.000000 34 H 4.436906 4.969703 4.928090 0.000000 35 H 2.830112 7.123371 4.804314 3.491884 0.000000 36 H 7.853699 8.695370 8.562211 5.242911 5.204745 37 H 9.145799 8.313537 9.276293 5.649042 6.816198 38 H 11.047814 9.062173 10.901336 7.037906 8.943672 39 H 9.458329 7.363624 9.485159 5.033732 8.086500 40 H 7.138359 6.440950 7.567601 2.774463 5.629784 41 H 3.369232 5.303937 4.179175 3.168277 4.521699 42 H 3.390745 8.052885 4.836588 6.932970 6.062350 43 H 2.135914 8.060531 4.146368 6.558652 4.573266 44 H 2.800121 5.152982 2.699874 3.637906 2.572082 45 H 4.103608 4.586087 3.797628 2.551769 3.016620 46 H 4.248952 7.402227 6.237025 2.666752 3.062500 47 H 4.430938 8.585878 6.843245 3.901287 2.516596 48 H 3.068135 7.892712 5.739315 3.759892 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315582 0.000000 38 H 4.714743 2.458860 0.000000 39 H 6.299506 4.958349 4.303132 0.000000 40 H 4.759585 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816846 10.106210 7.359010 5.454666 42 H 11.094027 12.251221 13.933181 11.597905 9.507655 43 H 9.722774 11.168845 13.144507 11.562301 9.247853 44 H 6.042581 7.113385 9.072090 8.320263 6.123803 45 H 4.824912 5.522125 7.348636 6.693057 4.614324 46 H 5.813768 6.882157 8.457146 6.374384 4.037632 47 H 5.373995 6.966371 8.862340 7.533034 5.145550 48 H 6.704000 8.113988 9.926098 8.087164 5.701086 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568103 7.197553 6.081198 1.773212 0.000000 46 H 3.496105 6.397847 6.060035 4.768068 4.402618 47 H 4.898591 6.877921 5.989141 4.920125 4.819583 48 H 3.556895 5.136203 4.548396 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722045 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716695830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-65029.chk" B after Tr= 0.000006 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2749 2732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2606 446. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 -0.000000779 -0.000000646 2 9 0.000000043 -0.000000004 -0.000000040 3 9 0.000000780 0.000001221 0.000000480 4 8 0.000000181 0.000000284 0.000000127 5 7 -0.000000367 0.000000131 0.000000599 6 7 -0.000000553 0.000000311 0.000000630 7 7 -0.000000503 0.000000586 0.000001011 8 7 0.000000001 -0.000000280 -0.000000339 9 7 -0.000000344 -0.000000393 -0.000000100 10 6 -0.000000647 0.000000388 0.000001009 11 6 -0.000000533 0.000000384 0.000000789 12 6 -0.000000255 -0.000000015 0.000000223 13 6 0.000000097 0.000000138 0.000000050 14 6 0.000000213 -0.000000136 -0.000000315 15 6 0.000000601 0.000000006 -0.000000502 16 6 0.000000109 -0.000000402 -0.000000371 17 6 -0.000000236 -0.000000849 -0.000000613 18 6 -0.000000120 -0.000000561 -0.000000491 19 6 -0.000000381 -0.000000383 -0.000000223 20 6 -0.000000179 -0.000000538 -0.000000348 21 6 -0.000000381 -0.000000817 -0.000000343 22 6 -0.000000353 -0.000000803 -0.000000375 23 6 -0.000000247 -0.000000471 -0.000000191 24 6 -0.000000040 -0.000000213 -0.000000064 25 6 0.000000058 -0.000000265 -0.000000248 26 6 0.000000265 0.000000367 0.000000139 27 6 0.000000460 0.000000691 0.000000261 28 6 0.000000603 0.000000918 0.000000346 29 6 0.000000568 0.000000837 0.000000302 30 6 0.000000375 0.000000526 0.000000163 31 6 0.000000223 0.000000303 0.000000085 32 1 -0.000000705 0.000000550 0.000001131 33 1 -0.000000401 0.000000418 0.000000700 34 1 0.000000118 0.000000134 0.000000011 35 1 0.000000141 -0.000000247 -0.000000366 36 1 -0.000000339 -0.000001096 -0.000000735 37 1 -0.000000558 -0.000001026 -0.000000504 38 1 -0.000000623 -0.000000962 -0.000000408 39 1 0.000000087 0.000000041 -0.000000074 40 1 0.000000173 -0.000000033 -0.000000199 41 1 0.000000485 0.000000765 0.000000302 42 1 0.000000682 0.000001020 0.000000374 43 1 0.000000337 0.000000448 0.000000131 44 1 -0.000000356 -0.000000125 0.000000180 45 1 -0.000000399 -0.000000208 0.000000124 46 1 0.000000666 0.000000144 -0.000000453 47 1 0.000000668 -0.000000179 -0.000000752 48 1 0.000000716 0.000000173 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 RMS 0.000000483 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 0.000000020 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= 4.37D-11 DEPred=-2.17D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.31588180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 -0.00000 -0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 -0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.440505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962507 7.976557 6.690076 2 9 0 -2.017277 10.804807 2.789889 3 9 0 2.371010 9.380270 -0.060161 4 8 0 1.086110 8.435270 4.457241 5 7 0 1.114042 11.201012 5.099612 6 7 0 2.097949 10.929543 5.983441 7 7 0 2.721438 12.601896 4.591106 8 7 0 -0.484289 7.381161 6.490651 9 7 0 3.759694 4.203458 11.983766 10 6 0 3.035326 11.794269 5.636918 11 6 0 1.504555 12.195387 4.278944 12 6 0 -0.112844 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348774 8.336833 4.372333 15 6 0 -1.355691 7.109374 3.451679 16 6 0 -1.468509 7.891453 5.803969 17 6 0 -2.181133 7.280769 8.049667 18 6 0 -0.860608 7.035204 7.770817 19 6 0 2.978834 4.687717 11.271181 20 6 0 0.126610 6.441839 8.683644 21 6 0 -0.106636 6.377032 10.065282 22 6 0 0.822413 5.801231 10.916234 23 6 0 2.016673 5.281577 10.396191 24 6 0 2.265172 5.349607 9.018680 25 6 0 1.326809 5.924777 8.175838 26 6 0 0.059174 9.650888 2.719800 27 6 0 1.176784 9.302218 1.959863 28 6 0 1.284509 9.731897 0.645653 29 6 0 0.311470 10.509838 0.036798 30 6 0 -0.808049 10.865457 0.782488 31 6 0 -0.913194 10.435052 2.095241 32 1 0 3.978302 11.847461 6.164136 33 1 0 0.877831 12.587124 3.489886 34 1 0 0.930478 8.013150 5.323459 35 1 0 -2.212018 8.965310 4.135452 36 1 0 -2.731225 7.072861 8.956077 37 1 0 -1.014807 6.796860 10.485658 38 1 0 0.635273 5.758244 11.983825 39 1 0 3.189855 4.949288 8.616832 40 1 0 1.514948 5.971741 7.109120 41 1 0 1.957079 8.698089 2.405425 42 1 0 0.430827 10.827305 -0.992945 43 1 0 -1.601442 11.471651 0.359181 44 1 0 -0.937899 11.093219 4.816800 45 1 0 -0.267782 10.114800 6.135102 46 1 0 -0.468141 6.498720 3.631730 47 1 0 -2.243986 6.499171 3.635059 48 1 0 -1.360443 7.415299 2.402661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909574 0.000000 3 F 8.716795 5.423020 0.000000 4 O 4.646210 4.245678 4.790711 0.000000 5 N 5.435525 3.911132 5.614118 2.839498 0.000000 6 N 5.901497 5.210510 6.244992 3.094268 1.350156 7 N 7.622772 5.378599 5.668858 4.478056 2.191980 8 N 2.556527 5.269445 7.420398 2.777059 4.368170 9 N 9.351332 12.707422 13.182716 9.039074 10.166455 10 C 7.187354 5.883316 6.222975 4.058812 2.081342 11 C 6.600510 4.068697 5.244373 3.787527 1.347138 12 C 4.086390 3.019576 5.827838 2.423105 1.444259 13 C 4.035702 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879844 2.438352 3.846806 15 C 3.717671 3.812072 5.601633 2.954920 5.055370 16 C 1.739097 4.227701 7.165647 2.938621 4.256626 17 C 1.715562 6.333322 9.534108 4.991320 5.910102 18 C 2.544038 6.352751 8.790160 4.090194 5.328089 19 C 8.191613 11.589315 12.279609 8.003520 9.164536 20 C 3.984008 7.639902 9.493463 4.770418 6.039043 21 C 4.701755 8.728522 10.848169 6.091725 7.029845 22 C 6.076025 9.956762 11.648559 6.980422 7.942026 23 C 6.766863 10.229108 11.236553 6.788435 7.994260 24 C 6.296975 9.321825 9.933922 5.631894 7.136045 25 C 4.981518 8.000378 8.992356 4.493158 6.111226 26 C 5.262797 2.376571 3.625742 2.356062 3.029708 27 C 6.423864 3.626120 2.347927 2.645131 3.669793 28 C 7.592985 4.080524 1.342497 4.030982 4.693092 29 C 7.835977 3.617952 2.350964 4.944110 5.172420 30 C 6.920045 2.344263 3.608636 4.795567 4.737572 31 C 5.599677 1.355821 4.067471 3.684480 3.704406 32 H 7.964630 6.958422 6.885658 4.787620 3.123314 33 H 6.800495 3.471066 5.011619 4.268144 2.137364 34 H 4.126053 4.785561 5.738250 0.976084 3.200979 35 H 2.840241 2.287403 6.227319 3.355911 4.121970 36 H 2.450494 7.242861 10.613646 6.055389 6.833742 37 H 4.426247 8.734612 11.373305 6.590907 7.275853 38 H 6.774121 10.818146 12.696041 8.001199 8.788932 39 H 7.122381 9.764968 9.777235 5.820654 7.467522 40 H 4.923665 7.381795 7.984328 3.644905 5.616415 41 H 6.563624 4.514596 2.591490 2.244462 3.772795 42 H 8.869627 4.505945 2.593898 5.987967 6.142124 43 H 7.358561 2.554592 4.508891 5.765124 5.469807 44 H 4.161944 2.314434 6.137411 3.360147 2.074142 45 H 3.484483 3.837615 6.773776 2.732959 2.039983 46 H 4.214183 4.653053 5.476693 2.616752 5.173927 47 H 3.468727 4.393656 6.576745 3.938782 5.960585 48 H 4.611241 3.474211 4.883681 3.353694 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417717 6.414127 0.000000 9 N 9.165452 11.236688 7.634363 0.000000 10 C 1.321554 1.358127 5.708947 9.921069 0.000000 11 C 2.204493 1.320416 5.658968 11.327880 2.085245 12 C 2.429163 3.602034 3.377886 10.060018 3.468596 13 C 3.304730 4.413362 2.976944 10.026384 4.294694 14 C 4.604097 5.899597 2.479499 10.055602 5.724803 15 C 5.738566 6.934628 3.173099 10.363784 6.782665 16 C 4.688477 6.419888 1.304078 8.895240 5.961913 17 C 5.991109 8.019429 2.306489 7.761469 7.307838 18 C 5.207077 7.343683 1.378452 6.864030 6.510033 19 C 8.227790 10.359723 6.488553 1.162767 9.069244 20 C 5.596138 7.837621 2.462670 5.394484 6.811144 21 C 6.499768 8.758626 3.732142 4.832547 7.669993 22 C 7.229040 9.479587 4.877442 3.510003 8.287621 23 C 7.167879 9.369246 5.090806 2.592461 8.130406 24 C 6.354236 8.509247 4.251785 3.512689 7.318683 25 C 5.518056 7.705790 2.870711 4.835513 6.619372 26 C 4.054986 4.392935 4.434673 11.366151 4.686271 27 C 4.436881 4.494138 5.194003 11.538952 4.815105 28 C 5.530644 5.086085 6.543593 12.854688 5.677276 29 C 6.223361 5.561149 7.216237 13.942407 6.358498 30 C 5.958090 5.475223 6.695391 13.809965 6.260967 31 C 4.942631 4.912749 5.369342 12.587755 5.475560 32 H 2.100226 2.150186 6.322116 9.609717 1.081661 33 H 3.233278 2.147509 6.161332 12.277500 3.145338 34 H 3.209970 4.980007 1.939926 8.177891 4.338837 35 H 5.084200 6.145841 3.322881 10.951375 6.147522 36 H 6.857950 8.908127 3.349940 7.715724 8.158531 37 H 6.858445 9.077648 4.072216 5.636127 8.055306 38 H 8.055207 10.287854 5.836286 3.489895 9.081690 39 H 6.624987 8.659578 4.892237 3.495314 7.467097 40 H 5.117308 7.194092 2.523076 5.650477 6.195221 41 H 4.219174 4.538850 4.937980 10.732928 4.603423 42 H 7.173542 6.291081 8.289605 14.944956 7.188429 43 H 6.753642 6.154181 7.454869 14.720713 7.032653 44 H 3.256411 3.964567 4.097183 10.995526 4.117108 45 H 2.506689 4.183898 2.765154 9.239665 3.738894 46 H 5.634496 6.952882 2.992055 9.638429 6.658671 47 H 6.632909 7.925447 3.468262 10.536383 7.740584 48 H 6.093633 6.953548 4.180966 11.328252 6.997041 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381309 1.554405 0.000000 14 C 4.799859 2.546127 1.566521 0.000000 15 C 5.893463 3.919560 2.562852 1.534376 0.000000 16 C 5.448730 2.969397 2.523560 1.504088 2.481460 17 C 7.208060 4.788191 4.820246 3.915466 4.674636 18 C 6.664433 4.388021 4.275554 3.671817 4.348053 19 C 10.364843 8.981353 8.941569 8.924031 9.262674 20 C 7.375868 5.370805 5.290337 4.935095 5.478711 21 C 8.362470 6.411690 6.534263 6.147633 6.770245 22 C 9.241438 7.494049 7.602560 7.346153 7.885110 23 C 9.245742 7.690042 7.640430 7.546369 7.933469 24 C 8.361121 6.846783 6.609622 6.600960 6.870148 25 C 7.384980 5.646640 5.353181 5.238645 5.560283 26 C 3.315800 2.517401 1.524938 2.537701 2.999464 27 C 3.722365 3.583840 2.533580 3.623593 3.667085 28 C 4.395225 4.725833 3.809248 4.771639 4.660694 29 C 4.718085 5.085876 4.353233 5.125937 5.099411 30 C 4.397960 4.398237 3.851348 4.424174 4.640329 31 C 3.703086 3.113825 2.564708 3.126883 3.618820 32 H 3.129604 4.454669 5.221578 6.626673 7.632717 33 H 1.081136 2.864008 3.581320 4.878674 5.915727 34 H 4.348757 2.649792 1.923948 2.490864 3.089813 35 H 4.926145 2.741778 2.169480 1.093748 2.155305 36 H 8.127588 5.746484 5.879531 4.951717 5.673784 37 H 8.603173 6.560212 6.823125 6.313144 7.049165 38 H 10.077582 8.354358 8.563928 8.277703 8.864931 39 H 8.611821 7.306297 6.952693 7.077456 7.211572 40 H 6.836942 5.159953 4.636926 4.613519 4.786611 41 H 3.993237 3.821020 2.723372 3.863664 3.820092 42 H 5.551338 6.133884 5.437069 6.177025 6.063772 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733066 1.091520 2.188689 2.822061 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063203 4.221517 2.782765 2.168563 1.092273 47 H 6.849308 4.714169 3.515363 2.173012 1.093181 48 H 5.880297 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741653 6.612664 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723025 3.030344 2.503245 3.718615 1.402686 22 C 5.979348 4.407667 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429696 2.802029 24 C 5.543981 4.943481 3.764160 2.453807 2.424596 25 C 4.160214 3.763016 2.486339 3.720303 1.402033 26 C 3.865427 6.248514 5.761994 10.309393 6.772738 27 C 4.874935 7.242070 6.561823 10.547116 7.381996 28 C 6.129810 8.534526 7.914648 11.883448 8.762107 29 C 6.579098 8.991442 8.559317 12.931484 9.557758 30 C 5.873345 8.218713 7.969338 12.748240 9.103310 31 C 4.531328 6.856555 6.616184 11.505547 7.773930 32 H 6.741473 7.896109 7.011012 8.851145 7.099591 33 H 5.736690 7.635855 7.223044 11.285540 8.081089 34 H 2.449661 4.201276 3.186523 7.115452 3.795532 35 H 2.118944 4.261422 4.332148 9.806191 5.702906 36 H 3.492897 1.080466 2.214829 6.607071 2.939324 37 H 4.829305 2.743818 2.729642 4.584179 2.162436 38 H 6.867830 5.072260 4.649486 2.673232 3.408407 39 H 6.186185 5.882601 4.633901 2.675541 3.408173 40 H 3.780175 4.032269 2.685528 4.595045 2.151185 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058284 9.635941 13.949755 10.628322 43 H 6.517761 8.777421 8.669675 13.640837 9.878354 44 H 3.392248 5.150906 5.019928 9.901024 6.141742 45 H 2.548463 3.918955 3.537078 8.146966 4.487901 46 H 2.767501 4.802511 4.192122 8.574531 5.087121 47 H 2.691465 4.483705 4.393809 9.427065 5.577743 48 H 3.436175 5.707916 5.404758 10.243031 6.527611 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043739 9.087570 9.047080 7.939983 6.727492 27 C 8.712159 9.622842 9.383102 8.163004 7.075872 28 C 10.095535 11.006749 10.743110 9.501250 8.437988 29 C 10.854741 11.865672 11.728574 10.541307 9.396684 30 C 10.334806 11.445419 11.470922 10.378061 9.144920 31 C 8.979956 10.114076 10.200401 9.159573 7.895179 32 H 7.863285 8.312578 8.054136 7.301050 6.793787 33 H 9.097817 10.059924 10.117561 9.212706 8.157610 34 H 5.122243 6.015263 5.862927 4.746633 3.557308 35 H 6.804022 8.074539 8.405271 7.547480 6.171941 36 H 2.933084 4.252952 5.274956 5.285594 4.288882 37 H 1.085240 2.133553 3.390274 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395981 3.873345 3.396011 2.143901 1.084200 41 H 8.265570 9.061630 8.690710 7.419057 6.433208 42 H 11.932233 12.932258 12.766457 11.558660 10.435714 43 H 11.063363 12.226206 12.334884 11.287917 10.022106 44 H 7.104927 8.264801 8.581042 7.804136 6.566950 45 H 5.426159 6.531051 6.836349 6.118656 4.925812 46 H 6.444850 7.430749 7.308466 6.149040 4.919367 47 H 6.777238 7.931294 8.083851 7.115994 5.805099 48 H 7.833633 8.935939 8.936118 7.822013 6.540073 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661090 5.657091 6.495058 7.264927 7.268811 33 H 3.143996 3.636063 4.050601 4.069361 3.624407 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302308 8.318028 9.605194 10.031169 9.213575 37 H 8.343108 9.152545 10.522690 11.167985 10.523675 38 H 10.065124 10.645788 12.031857 12.861335 12.395029 39 H 8.165855 8.204614 9.489120 10.621761 10.600059 40 H 5.909444 6.141765 7.481195 8.488841 8.328928 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980158 4.918411 4.974904 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323528 3.655204 4.737286 5.442462 5.225142 47 H 4.009435 4.729167 5.642460 5.963497 5.409578 48 H 2.667161 3.192813 3.930582 4.238959 3.851453 31 32 33 34 35 31 C 0.000000 32 H 6.517479 0.000000 33 H 3.127974 4.160726 0.000000 34 H 4.436905 4.969698 4.928084 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853702 8.695371 8.562221 5.242912 5.204745 37 H 9.145811 8.313558 9.276318 5.649052 6.816202 38 H 11.047822 9.062184 10.901351 7.037913 8.943674 39 H 9.458317 7.363570 9.485125 5.033720 8.086497 40 H 7.138347 6.440900 7.567567 2.774443 5.629780 41 H 3.369232 5.303942 4.179166 3.168277 4.521699 42 H 3.390745 8.052894 4.836584 6.932971 6.062351 43 H 2.135914 8.060538 4.146370 6.558652 4.573267 44 H 2.800120 5.152982 2.699876 3.637906 2.572082 45 H 4.103607 4.586086 3.797629 2.551769 3.016617 46 H 4.248950 7.402226 6.237020 2.666755 3.062500 47 H 4.430937 8.585878 6.843244 3.901288 2.516596 48 H 3.068134 7.892715 5.739312 3.759895 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315574 0.000000 38 H 4.714741 2.458860 0.000000 39 H 6.299511 4.958348 4.303132 0.000000 40 H 4.759590 4.299010 4.958040 2.474656 0.000000 41 H 8.217822 8.816856 10.106217 7.358996 5.454649 42 H 11.094028 12.251231 13.933188 11.597893 9.507642 43 H 9.722777 11.168857 13.144515 11.562291 9.247842 44 H 6.042591 7.113407 9.072104 8.320246 6.123783 45 H 4.824919 5.522147 7.348650 6.693038 4.614301 46 H 5.813765 6.882155 8.457146 6.374395 4.037646 47 H 5.373989 6.966362 8.862335 7.533048 5.145567 48 H 6.703997 8.113986 9.926098 8.087172 5.701095 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464557 5.974718 4.522595 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496103 6.397843 6.060032 4.768068 4.402619 47 H 4.898590 6.877920 5.989141 4.920127 4.819582 48 H 3.556895 5.136201 4.548394 4.419695 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301469 0.0722046 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2717790923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000006 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2536 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000114 -0.000000779 -0.000000623 2 9 0.000000045 -0.000000013 -0.000000050 3 9 0.000000802 0.000001220 0.000000467 4 8 0.000000219 0.000000276 0.000000102 5 7 -0.000000526 0.000000256 0.000000477 6 7 -0.000000459 0.000000163 0.000000757 7 7 -0.000000653 0.000000543 0.000001134 8 7 0.000000043 -0.000000315 -0.000000351 9 7 -0.000000330 -0.000000400 -0.000000090 10 6 -0.000000571 0.000000536 0.000000837 11 6 -0.000000346 0.000000383 0.000000765 12 6 -0.000000287 -0.000000095 0.000000195 13 6 0.000000070 0.000000204 0.000000035 14 6 0.000000214 -0.000000135 -0.000000317 15 6 0.000000591 0.000000010 -0.000000503 16 6 0.000000057 -0.000000366 -0.000000443 17 6 -0.000000239 -0.000000836 -0.000000637 18 6 -0.000000155 -0.000000589 -0.000000358 19 6 -0.000000222 -0.000000486 -0.000000077 20 6 -0.000000178 -0.000000541 -0.000000309 21 6 -0.000000428 -0.000000754 -0.000000478 22 6 -0.000000473 -0.000000739 -0.000000326 23 6 -0.000000284 -0.000000456 -0.000000200 24 6 -0.000000042 -0.000000203 -0.000000258 25 6 -0.000000015 -0.000000252 -0.000000248 26 6 0.000000267 0.000000377 0.000000122 27 6 0.000000454 0.000000695 0.000000261 28 6 0.000000571 0.000000927 0.000000373 29 6 0.000000566 0.000000841 0.000000298 30 6 0.000000382 0.000000513 0.000000175 31 6 0.000000229 0.000000313 0.000000085 32 1 -0.000000740 0.000000531 0.000001131 33 1 -0.000000394 0.000000397 0.000000736 34 1 0.000000114 0.000000113 0.000000041 35 1 0.000000140 -0.000000255 -0.000000365 36 1 -0.000000299 -0.000001096 -0.000000755 37 1 -0.000000524 -0.000001003 -0.000000501 38 1 -0.000000600 -0.000000948 -0.000000350 39 1 0.000000121 -0.000000010 -0.000000071 40 1 0.000000164 -0.000000053 -0.000000207 41 1 0.000000496 0.000000766 0.000000303 42 1 0.000000684 0.000001017 0.000000377 43 1 0.000000335 0.000000444 0.000000136 44 1 -0.000000349 -0.000000124 0.000000175 45 1 -0.000000411 -0.000000209 0.000000191 46 1 0.000000678 0.000000137 -0.000000452 47 1 0.000000673 -0.000000173 -0.000000750 48 1 0.000000721 0.000000172 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000030 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.86D-11 DEPred=-2.44D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.06171781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 -0.00000 -0.00000 2.60490 R15 2.19731 0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 -0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A22 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A23 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A24 1.90830 -0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 0.00000 0.00000 0.00000 0.00000 1.91409 A26 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 0.00000 0.00000 -0.00000 -0.00000 1.94561 A28 1.92899 -0.00000 0.00000 -0.00000 -0.00000 1.92899 A29 1.88417 -0.00000 0.00000 0.00000 0.00000 1.88417 A30 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A31 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A34 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A35 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A36 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A37 1.89473 -0.00000 0.00000 -0.00000 -0.00000 1.89473 A38 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A39 1.98145 -0.00000 0.00000 0.00000 0.00000 1.98145 A40 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A41 2.16155 0.00000 0.00000 -0.00000 -0.00000 2.16155 A42 1.92831 0.00000 0.00000 -0.00000 -0.00000 1.92831 A43 2.10714 0.00000 0.00000 0.00000 0.00000 2.10714 A44 2.24743 -0.00000 0.00000 -0.00000 -0.00000 2.24743 A45 1.98958 -0.00000 0.00000 0.00000 0.00000 1.98958 A46 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08837 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11618 -0.00000 0.00000 -0.00000 -0.00000 2.11618 A49 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A50 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A51 2.10921 0.00000 0.00000 -0.00000 -0.00000 2.10921 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A54 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A55 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A56 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A57 2.09447 0.00000 0.00000 0.00000 0.00000 2.09447 A58 2.09718 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12091 A78 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A79 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A80 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 -0.00000 -0.00000 2.05163 A83 2.14755 -0.00000 0.00000 0.00000 0.00000 2.14755 A84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 A85 3.14347 -0.00000 0.00000 -0.00000 -0.00000 3.14347 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.11718 0.00000 0.00000 0.00000 0.00000 3.11718 D3 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D4 -3.11015 -0.00000 0.00000 0.00000 0.00000 -3.11014 D5 1.24154 -0.00000 0.00000 0.00000 0.00000 1.24155 D6 -0.86516 0.00000 0.00000 0.00000 0.00000 -0.86515 D7 -2.96212 -0.00000 0.00000 0.00000 0.00000 -2.96212 D8 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 -0.00000 0.00000 -0.00000 -0.00000 -0.00410 D11 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0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000025 0.000004 NO Predicted change in Energy=-9.610287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017279 10.804798 2.789886 3 9 0 2.371021 9.380284 -0.060155 4 8 0 1.086115 8.435273 4.457243 5 7 0 1.114031 11.201019 5.099612 6 7 0 2.097945 10.929552 5.983434 7 7 0 2.721413 12.601920 4.591108 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759684 4.203435 11.983763 10 6 0 3.035313 11.794288 5.636912 11 6 0 1.504533 12.195403 4.278948 12 6 0 -0.112849 10.439031 5.104450 13 6 0 -0.055270 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451678 16 6 0 -1.468505 7.891450 5.803967 17 6 0 -2.181127 7.280781 8.049670 18 6 0 -0.860605 7.035205 7.770817 19 6 0 2.978826 4.687699 11.271179 20 6 0 0.126611 6.441836 8.683643 21 6 0 -0.106617 6.377067 10.065287 22 6 0 0.822429 5.801262 10.916238 23 6 0 2.016668 5.281564 10.396189 24 6 0 2.265150 5.349557 9.018674 25 6 0 1.326789 5.924732 8.175832 26 6 0 0.059178 9.650889 2.719801 27 6 0 1.176791 9.302225 1.959866 28 6 0 1.284517 9.731905 0.645657 29 6 0 0.311475 10.509842 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095241 32 1 0 3.978291 11.847484 6.164125 33 1 0 0.877800 12.587141 3.489896 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212015 8.965299 4.135445 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014770 6.796931 10.485665 38 1 0 0.635304 5.758305 11.983833 39 1 0 3.189816 4.949204 8.616822 40 1 0 1.514913 5.971668 7.109110 41 1 0 1.957088 8.698099 2.405429 42 1 0 0.430832 10.827309 -0.992942 43 1 0 -1.601443 11.471645 0.359179 44 1 0 -0.937908 11.093211 4.816802 45 1 0 -0.267784 10.114797 6.135103 46 1 0 -0.468125 6.498716 3.631734 47 1 0 -2.243970 6.499160 3.635056 48 1 0 -1.360425 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790711 0.000000 5 N 5.435510 3.911129 5.614115 2.839501 0.000000 6 N 5.901488 5.210507 6.244979 3.094266 1.350156 7 N 7.622757 5.378592 5.668858 4.478065 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182720 9.039078 10.166474 10 C 7.187344 5.883310 6.222963 4.058814 2.081342 11 C 6.600492 4.068691 5.244379 3.787537 1.347137 12 C 4.086374 3.019577 5.827838 2.423105 1.444259 13 C 4.035696 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846806 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256625 17 C 1.715562 6.333315 9.534109 4.991318 5.910091 18 C 2.544037 6.352748 8.790161 4.090193 5.328089 19 C 8.191612 11.589318 12.279614 8.003523 9.164553 20 C 3.984007 7.639901 9.493464 4.770419 6.039048 21 C 4.701756 8.728510 10.848159 6.091713 7.029823 22 C 6.076025 9.956753 11.648551 6.980413 7.942012 23 C 6.766862 10.229110 11.236557 6.788438 7.994275 24 C 6.296973 9.321837 9.933937 5.631911 7.136086 25 C 4.981516 8.000391 8.992371 4.493177 6.111268 26 C 5.262792 2.376571 3.625742 2.356062 3.029706 27 C 6.423862 3.626120 2.347927 2.645131 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172416 30 C 6.920040 2.344263 3.608636 4.795567 4.737568 31 C 5.599670 1.355821 4.067471 3.684480 3.704402 32 H 7.964622 6.958415 6.885641 4.787620 3.123314 33 H 6.800474 3.471058 5.011636 4.268156 2.137364 34 H 4.126051 4.785561 5.738250 0.976084 3.200985 35 H 2.840240 2.287402 6.227318 3.355912 4.121971 36 H 2.450495 7.242853 10.613646 6.055386 6.833728 37 H 4.426249 8.734588 11.373285 6.590884 7.275806 38 H 6.774122 10.818131 12.696026 8.001184 8.788903 39 H 7.122378 9.764989 9.777260 5.820681 7.467586 40 H 4.923662 7.381817 7.984356 3.644944 5.616484 41 H 6.563624 4.514596 2.591490 2.244462 3.772794 42 H 8.869624 4.505945 2.593898 5.987967 6.142120 43 H 7.358554 2.554592 4.508891 5.765124 5.469802 44 H 4.161922 2.314435 6.137413 3.360147 2.074141 45 H 3.484467 3.837618 6.773775 2.732958 2.039984 46 H 4.214192 4.653056 5.476699 2.616751 5.173928 47 H 3.468743 4.393657 6.576747 3.938781 5.960585 48 H 4.611251 3.474215 4.883682 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417728 6.414138 0.000000 9 N 9.165477 11.236721 7.634363 0.000000 10 C 1.321554 1.358126 5.708959 9.921103 0.000000 11 C 2.204493 1.320416 5.658977 11.327905 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294693 14 C 4.604098 5.899599 2.479498 10.055602 5.724804 15 C 5.738563 6.934631 3.173094 10.363775 6.782664 16 C 4.688480 6.419889 1.304078 8.895240 5.961916 17 C 5.991104 8.019419 2.306489 7.761468 7.307832 18 C 5.207081 7.343686 1.378452 6.864030 6.510039 19 C 8.227814 10.359754 6.488553 1.162767 9.069276 20 C 5.596149 7.837632 2.462670 5.394483 6.811158 21 C 6.499748 8.758606 3.732139 4.832547 7.669975 22 C 7.229029 9.479576 4.877439 3.510004 8.287612 23 C 7.167899 9.369271 5.090806 2.592462 8.130433 24 C 6.354288 8.509306 4.251788 3.512689 7.318745 25 C 5.518107 7.705846 2.870714 4.835513 6.619431 26 C 4.054978 4.392934 4.434675 11.366155 4.686265 27 C 4.436870 4.494138 5.194004 11.538956 4.815096 28 C 5.530632 5.086083 6.543594 12.854692 5.677265 29 C 6.223350 5.561143 7.216237 13.942411 6.358487 30 C 5.958082 5.475216 6.695392 13.809969 6.260957 31 C 4.942624 4.912743 5.369343 12.587758 5.475552 32 H 2.100226 2.150186 6.322130 9.609758 1.081661 33 H 3.233278 2.147509 6.161339 12.277522 3.145338 34 H 3.209974 4.980018 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857943 8.908113 3.349940 7.715721 8.158522 37 H 6.858399 9.077597 4.072209 5.636128 8.055257 38 H 8.055179 10.287823 5.836283 3.489896 9.081660 39 H 6.625064 8.659667 4.892241 3.495314 7.467190 40 H 5.117390 7.194179 2.523082 5.650477 6.195312 41 H 4.219163 4.538855 4.937982 10.732933 4.603416 42 H 7.173531 6.291075 8.289605 14.944961 7.188417 43 H 6.753634 6.154171 7.454869 14.720717 7.032643 44 H 3.256413 3.964565 4.097183 10.995532 4.117108 45 H 2.506692 4.183898 2.765157 9.239671 3.738896 46 H 5.634493 6.952888 2.992047 9.638417 6.658671 47 H 6.632909 7.925449 3.468257 10.536372 7.740584 48 H 6.093628 6.953549 4.180961 11.328242 6.997037 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208047 4.788178 4.820242 3.915466 4.674642 18 C 6.664433 4.388017 4.275553 3.671816 4.348052 19 C 10.364866 8.981360 8.941572 8.924031 9.262666 20 C 7.375875 5.370805 5.290337 4.935094 5.478707 21 C 8.362448 6.411669 6.534251 6.147629 6.770246 22 C 9.241424 7.494034 7.602550 7.346150 7.885109 23 C 9.245760 7.690047 7.640432 7.546368 7.933461 24 C 8.361169 6.846808 6.609637 6.600962 6.870135 25 C 7.385025 5.646667 5.353197 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722370 3.583840 2.533580 3.623594 3.667087 28 C 4.395229 4.725833 3.809248 4.771639 4.660697 29 C 4.718085 5.085876 4.353233 5.125937 5.099414 30 C 4.397956 4.398237 3.851348 4.424174 4.640332 31 C 3.703083 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221576 6.626674 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348767 2.649794 1.923948 2.490864 3.089808 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127571 5.746470 5.879526 4.951718 5.673791 37 H 8.603122 6.560170 6.823101 6.313136 7.049170 38 H 10.077551 8.354331 8.563912 8.277698 8.864933 39 H 8.611894 7.306337 6.952718 7.077461 7.211554 40 H 6.837016 5.160001 4.636957 4.613525 4.786590 41 H 3.993246 3.821020 2.723372 3.863665 3.820094 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053266 5.079350 4.700523 5.098658 5.352890 44 H 2.733063 1.091520 2.188688 2.822059 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173355 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231722 0.000000 21 C 4.723022 3.030347 2.503244 3.718615 1.402686 22 C 5.979346 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208119 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486338 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561822 10.547119 7.381997 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741477 7.896106 7.011020 8.851183 7.099609 33 H 5.736688 7.635839 7.223041 11.285559 8.081093 34 H 2.449661 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939322 37 H 4.829300 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032263 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917900 42 H 7.643607 10.058282 9.635940 13.949758 10.628322 43 H 6.517759 8.777416 8.669672 13.640840 9.878353 44 H 3.392242 5.150889 5.019920 9.901029 6.141739 45 H 2.548461 3.918941 3.537073 8.146972 4.487900 46 H 2.767501 4.802516 4.192120 8.574519 5.087114 47 H 2.691467 4.483715 4.393810 9.427055 5.577740 48 H 3.436175 5.707922 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426156 1.401398 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043727 9.087561 9.047082 7.939998 6.727507 27 C 8.712148 9.622833 9.383105 8.163019 7.075887 28 C 10.095525 11.006740 10.743113 9.501265 8.438003 29 C 10.854730 11.865664 11.728577 10.541321 9.396698 30 C 10.334795 11.445410 11.470925 10.378074 9.144933 31 C 8.979944 10.114067 10.200404 9.159586 7.895192 32 H 7.863268 8.312571 8.054169 7.301120 6.793851 33 H 9.097793 10.059909 10.117576 9.212749 8.157651 34 H 5.122232 6.015255 5.862930 4.746648 3.557326 35 H 6.804018 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288874 37 H 1.085240 2.133554 3.390275 3.873607 3.402787 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408496 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265560 9.061622 8.690714 7.419073 6.433225 42 H 11.932222 12.932250 12.766459 11.558674 10.435728 43 H 11.063351 12.226197 12.334886 11.287929 10.022118 44 H 7.104903 8.264783 8.581045 7.804157 6.566971 45 H 5.426135 6.531034 6.836353 6.118680 4.925838 46 H 6.444849 7.430745 7.308455 6.149022 4.919349 47 H 6.777245 7.931298 8.083842 7.115974 5.805078 48 H 7.833632 8.935937 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661082 5.657079 6.495044 7.264912 7.268799 33 H 3.144004 3.636078 4.050616 4.069370 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101712 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343085 9.152523 10.522669 11.167963 10.523653 38 H 10.065109 10.645773 12.031842 12.861320 12.395014 39 H 8.165880 8.204640 9.489145 10.621785 10.600081 40 H 5.909472 6.141795 7.481223 8.488866 8.328952 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912360 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980159 4.918412 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138477 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729169 5.642461 5.963498 5.409580 48 H 2.667162 3.192813 3.930583 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517470 0.000000 33 H 3.127974 4.160725 0.000000 34 H 4.436906 4.969705 4.928095 0.000000 35 H 2.830112 7.123372 4.804313 3.491885 0.000000 36 H 7.853696 8.695366 8.562201 5.242910 5.204745 37 H 9.145787 8.313510 9.276267 5.649032 6.816194 38 H 11.047806 9.062156 10.901319 7.037899 8.943670 39 H 9.458340 7.363673 9.485192 5.033745 8.086503 40 H 7.138371 6.440997 7.567635 2.774482 5.629787 41 H 3.369232 5.303931 4.179183 3.168277 4.521699 42 H 3.390745 8.052877 4.836593 6.932970 6.062349 43 H 2.135914 8.060526 4.146368 6.558652 4.573265 44 H 2.800122 5.152983 2.699871 3.637907 2.572081 45 H 4.103608 4.586088 3.797627 2.551770 3.016622 46 H 4.248954 7.402225 6.237030 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892709 5.739319 3.759889 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315590 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759579 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816835 10.106202 7.359024 5.454682 42 H 11.094026 12.251210 13.933173 11.597917 9.507667 43 H 9.722772 11.168834 13.144499 11.562312 9.247864 44 H 6.042572 7.113363 9.072076 8.320282 6.123823 45 H 4.824904 5.522102 7.348621 6.693077 4.614349 46 H 5.813771 6.882159 8.457146 6.374372 4.037618 47 H 5.374002 6.966380 8.862345 7.533020 5.145532 48 H 6.704004 8.113989 9.926098 8.087155 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464558 5.974720 4.522597 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898592 6.877922 5.989142 4.920125 4.819583 48 H 3.556894 5.136204 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716316345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3149 1631. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2794 366. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000095 -0.000000782 -0.000000693 2 9 0.000000056 0.000000005 -0.000000044 3 9 0.000000762 0.000001223 0.000000490 4 8 0.000000125 0.000000321 0.000000132 5 7 -0.000000245 0.000000186 0.000000608 6 7 -0.000000603 0.000000278 0.000000563 7 7 -0.000000549 0.000000568 0.000000877 8 7 0.000000022 -0.000000315 -0.000000227 9 7 -0.000000296 -0.000000436 -0.000000050 10 6 -0.000000646 0.000000371 0.000001180 11 6 -0.000000622 0.000000406 0.000000749 12 6 -0.000000302 0.000000097 0.000000265 13 6 0.000000150 0.000000001 0.000000030 14 6 0.000000223 -0.000000120 -0.000000306 15 6 0.000000595 0.000000012 -0.000000518 16 6 0.000000002 -0.000000362 -0.000000377 17 6 -0.000000155 -0.000000881 -0.000000601 18 6 -0.000000063 -0.000000564 -0.000000506 19 6 -0.000000539 -0.000000262 -0.000000364 20 6 -0.000000157 -0.000000535 -0.000000455 21 6 -0.000000356 -0.000000847 -0.000000328 22 6 -0.000000352 -0.000000810 -0.000000368 23 6 -0.000000154 -0.000000520 -0.000000220 24 6 -0.000000048 -0.000000210 0.000000003 25 6 0.000000025 -0.000000234 -0.000000190 26 6 0.000000259 0.000000388 0.000000114 27 6 0.000000430 0.000000701 0.000000287 28 6 0.000000648 0.000000897 0.000000324 29 6 0.000000557 0.000000840 0.000000311 30 6 0.000000354 0.000000537 0.000000181 31 6 0.000000247 0.000000261 0.000000098 32 1 -0.000000669 0.000000555 0.000001147 33 1 -0.000000363 0.000000393 0.000000742 34 1 0.000000118 0.000000151 -0.000000017 35 1 0.000000162 -0.000000248 -0.000000357 36 1 -0.000000388 -0.000001085 -0.000000729 37 1 -0.000000577 -0.000001051 -0.000000489 38 1 -0.000000641 -0.000000974 -0.000000424 39 1 0.000000064 0.000000074 -0.000000074 40 1 0.000000195 -0.000000033 -0.000000172 41 1 0.000000472 0.000000764 0.000000297 42 1 0.000000681 0.000001025 0.000000365 43 1 0.000000345 0.000000450 0.000000118 44 1 -0.000000339 -0.000000144 0.000000208 45 1 -0.000000379 -0.000000220 0.000000082 46 1 0.000000663 0.000000145 -0.000000449 47 1 0.000000671 -0.000000184 -0.000000754 48 1 0.000000710 0.000000168 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001223 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000050 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -3.00D-11 DEPred=-9.61D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.07985005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 -0.00000 0.00000 -0.00000 -0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 0.00000 0.00000 0.00000 0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 -0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R26 2.06410 -0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R31 2.77728 -0.00000 0.00000 -0.00000 -0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 -0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 -0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 -0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -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 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.250560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962510 7.976552 6.690075 2 9 0 -2.017275 10.804812 2.789891 3 9 0 2.371004 9.380263 -0.060164 4 8 0 1.086109 8.435268 4.457240 5 7 0 1.114048 11.201009 5.099611 6 7 0 2.097953 10.929539 5.983441 7 7 0 2.721448 12.601887 4.591102 8 7 0 -0.484289 7.381165 6.490653 9 7 0 3.759697 4.203466 11.983767 10 6 0 3.035333 11.794263 5.636917 11 6 0 1.504565 12.195381 4.278940 12 6 0 -0.112840 10.439034 5.104448 13 6 0 -0.055272 9.197291 4.171209 14 6 0 -1.348776 8.336837 4.372335 15 6 0 -1.355697 7.109378 3.451680 16 6 0 -1.468510 7.891456 5.803971 17 6 0 -2.181136 7.280763 8.049666 18 6 0 -0.860609 7.035203 7.770818 19 6 0 2.978836 4.687725 11.271183 20 6 0 0.126609 6.441839 8.683645 21 6 0 -0.106647 6.377011 10.065281 22 6 0 0.822403 5.801213 10.916233 23 6 0 2.016675 5.281582 10.396192 24 6 0 2.265184 5.349633 9.018685 25 6 0 1.326819 5.924800 8.175842 26 6 0 0.059173 9.650888 2.719800 27 6 0 1.176781 9.302214 1.959861 28 6 0 1.284505 9.731893 0.645650 29 6 0 0.311467 10.509836 0.036797 30 6 0 -0.808049 10.865459 0.782489 31 6 0 -0.913195 10.435054 2.095242 32 1 0 3.978308 11.847453 6.164135 33 1 0 0.877842 12.587118 3.489880 34 1 0 0.930477 8.013150 5.323459 35 1 0 -2.212018 8.965316 4.135455 36 1 0 -2.731229 7.072853 8.956075 37 1 0 -1.014827 6.796821 10.485655 38 1 0 0.635254 5.758209 11.983821 39 1 0 3.189875 4.949331 8.616838 40 1 0 1.514966 5.971780 7.109126 41 1 0 1.957074 8.698083 2.405422 42 1 0 0.430823 10.827302 -0.992946 43 1 0 -1.601442 11.471655 0.359182 44 1 0 -0.937894 11.093221 4.816801 45 1 0 -0.267778 10.114802 6.135102 46 1 0 -0.468149 6.498722 3.631729 47 1 0 -2.243993 6.499176 3.635062 48 1 0 -1.360451 7.415304 2.402662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909578 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646212 4.245678 4.790711 0.000000 5 N 5.435533 3.911133 5.614119 2.839497 0.000000 6 N 5.901504 5.210511 6.244996 3.094270 1.350156 7 N 7.622781 5.378600 5.668858 4.478054 2.191980 8 N 2.556527 5.269445 7.420398 2.777058 4.368168 9 N 9.351333 12.707421 13.182715 9.039073 10.166449 10 C 7.187362 5.883316 6.222978 4.058812 2.081342 11 C 6.600518 4.068698 5.244371 3.787525 1.347137 12 C 4.086398 3.019576 5.827839 2.423105 1.444259 13 C 4.035705 2.888186 4.881068 1.401872 2.498824 14 C 2.847079 3.006979 5.879843 2.438352 3.846806 15 C 3.717666 3.812071 5.601631 2.954920 5.055370 16 C 1.739097 4.227702 7.165647 2.938621 4.256627 17 C 1.715562 6.333325 9.534108 4.991322 5.910109 18 C 2.544038 6.352752 8.790160 4.090195 5.328091 19 C 8.191613 11.589314 12.279609 8.003519 9.164530 20 C 3.984008 7.639902 9.493463 4.770419 6.039042 21 C 4.701755 8.728529 10.848175 6.091732 7.029860 22 C 6.076024 9.956767 11.648564 6.980428 7.942037 23 C 6.766864 10.229108 11.236553 6.788434 7.994256 24 C 6.296976 9.321819 9.933915 5.631886 7.136025 25 C 4.981519 8.000372 8.992349 4.493149 6.111207 26 C 5.262799 2.376571 3.625742 2.356062 3.029709 27 C 6.423864 3.626120 2.347927 2.645131 3.669794 28 C 7.592985 4.080524 1.342497 4.030981 4.693093 29 C 7.835978 3.617952 2.350964 4.944109 5.172421 30 C 6.920047 2.344263 3.608636 4.795567 4.737573 31 C 5.599679 1.355821 4.067471 3.684480 3.704406 32 H 7.964637 6.958422 6.885663 4.787621 3.123314 33 H 6.800504 3.471066 5.011613 4.268140 2.137364 34 H 4.126054 4.785561 5.738250 0.976084 3.200977 35 H 2.840242 2.287404 6.227319 3.355911 4.121970 36 H 2.450493 7.242864 10.613646 6.055391 6.833750 37 H 4.426246 8.734625 11.373316 6.590920 7.275881 38 H 6.774120 10.818155 12.696050 8.001208 8.788951 39 H 7.122382 9.764957 9.777222 5.820640 7.467491 40 H 4.923668 7.381783 7.984314 3.644886 5.616380 41 H 6.563624 4.514596 2.591490 2.244462 3.772796 42 H 8.869628 4.505945 2.593898 5.987967 6.142125 43 H 7.358563 2.554592 4.508891 5.765124 5.469808 44 H 4.161953 2.314434 6.137412 3.360147 2.074142 45 H 3.484492 3.837615 6.773776 2.732959 2.039983 46 H 4.214179 4.653052 5.476690 2.616753 5.173927 47 H 3.468719 4.393656 6.576744 3.938782 5.960585 48 H 4.611237 3.474210 4.883681 3.353696 5.265761 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417715 6.414124 0.000000 9 N 9.165444 11.236678 7.634363 0.000000 10 C 1.321554 1.358127 5.708944 9.921059 0.000000 11 C 2.204493 1.320416 5.658965 11.327872 2.085245 12 C 2.429163 3.602034 3.377885 10.060014 3.468596 13 C 3.304731 4.413361 2.976943 10.026382 4.294694 14 C 4.604097 5.899597 2.479499 10.055603 5.724803 15 C 5.738567 6.934627 3.173102 10.363788 6.782666 16 C 4.688478 6.419888 1.304078 8.895240 5.961913 17 C 5.991115 8.019436 2.306489 7.761470 7.307844 18 C 5.207078 7.343684 1.378452 6.864030 6.510034 19 C 8.227783 10.359714 6.488553 1.162767 9.069235 20 C 5.596137 7.837619 2.462670 5.394484 6.811142 21 C 6.499784 8.758643 3.732144 4.832546 7.670010 22 C 7.229052 9.479600 4.877443 3.510003 8.287634 23 C 7.167873 9.369239 5.090806 2.592461 8.130398 24 C 6.354213 8.509221 4.251784 3.512689 7.318657 25 C 5.518033 7.705766 2.870709 4.835513 6.619347 26 C 4.054988 4.392935 4.434673 11.366150 4.686273 27 C 4.436884 4.494137 5.194002 11.538951 4.815108 28 C 5.530647 5.086085 6.543593 12.854687 5.677280 29 C 6.223364 5.561149 7.216236 13.942406 6.358501 30 C 5.958092 5.475224 6.695391 13.809964 6.260969 31 C 4.942632 4.912750 5.369342 12.587753 5.475562 32 H 2.100226 2.150186 6.322113 9.609705 1.081661 33 H 3.233278 2.147509 6.161330 12.277493 3.145338 34 H 3.209970 4.980003 1.939925 8.177890 4.338835 35 H 5.084199 6.145841 3.322881 10.951374 6.147522 36 H 6.857958 8.908136 3.349940 7.715726 8.158539 37 H 6.858476 9.077681 4.072219 5.636126 8.055339 38 H 8.055228 10.287877 5.836288 3.489895 9.081713 39 H 6.624950 8.659537 4.892235 3.495315 7.467055 40 H 5.117267 7.194050 2.523073 5.650476 6.195177 41 H 4.219178 4.538849 4.937979 10.732928 4.603426 42 H 7.173545 6.291082 8.289605 14.944955 7.188433 43 H 6.753643 6.154182 7.454869 14.720712 7.032655 44 H 3.256411 3.964568 4.097182 10.995522 4.117108 45 H 2.506688 4.183898 2.765152 9.239661 3.738893 46 H 5.634498 6.952880 2.992058 9.638435 6.658672 47 H 6.632910 7.925446 3.468265 10.536387 7.740584 48 H 6.093635 6.953547 4.180968 11.328257 6.997042 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381307 1.554405 0.000000 14 C 4.799858 2.546127 1.566520 0.000000 15 C 5.893461 3.919560 2.562852 1.534376 0.000000 16 C 5.448731 2.969399 2.523560 1.504088 2.481460 17 C 7.208067 4.788197 4.820249 3.915466 4.674633 18 C 6.664435 4.388024 4.275555 3.671817 4.348053 19 C 10.364837 8.981349 8.941567 8.924031 9.262678 20 C 7.375868 5.370805 5.290337 4.935095 5.478713 21 C 8.362486 6.411702 6.534271 6.147636 6.770244 22 C 9.241449 7.494058 7.602565 7.346155 7.885110 23 C 9.245737 7.690039 7.640429 7.546369 7.933472 24 C 8.361100 6.846769 6.609615 6.600959 6.870154 25 C 7.384959 5.646626 5.353173 5.238644 5.560290 26 C 3.315798 2.517402 1.524938 2.537701 2.999463 27 C 3.722362 3.583841 2.533580 3.623593 3.667084 28 C 4.395223 4.725833 3.809248 4.771638 4.660693 29 C 4.718084 5.085876 4.353233 5.125937 5.099410 30 C 4.397959 4.398237 3.851348 4.424174 4.640328 31 C 3.703086 3.113825 2.564708 3.126883 3.618819 32 H 3.129604 4.454669 5.221579 6.626674 7.632718 33 H 1.081136 2.864008 3.581318 4.878673 5.915724 34 H 4.348753 2.649791 1.923947 2.490864 3.089814 35 H 4.926144 2.741777 2.169480 1.093748 2.155305 36 H 8.127597 5.746491 5.879534 4.951717 5.673780 37 H 8.603203 6.560235 6.823139 6.313148 7.049162 38 H 10.077603 8.354372 8.563937 8.277706 8.864930 39 H 8.611787 7.306275 6.952680 7.077454 7.211580 40 H 6.836905 5.159927 4.636909 4.613516 4.786622 41 H 3.993235 3.821021 2.723372 3.863663 3.820091 42 H 5.551337 6.133884 5.437069 6.177025 6.063771 43 H 5.053272 5.079349 4.700523 5.098659 5.352887 44 H 2.733067 1.091520 2.188689 2.822062 4.231917 45 H 3.303838 1.091503 2.178040 2.727098 4.173355 46 H 6.063200 4.221517 2.782765 2.168563 1.092273 47 H 6.849307 4.714169 3.515363 2.173012 1.093181 48 H 5.880295 4.242538 2.829617 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229619 1.371804 0.000000 19 C 7.741653 6.612665 5.701276 0.000000 20 C 3.596987 2.536022 1.469671 4.231722 0.000000 21 C 4.723026 3.030343 2.503245 3.718614 1.402686 22 C 5.979349 4.407666 3.774771 2.452764 2.424661 23 C 6.328226 5.208121 4.271597 1.429695 2.802029 24 C 5.543980 4.943483 3.764160 2.453807 2.424597 25 C 4.160213 3.763018 2.486339 3.720302 1.402033 26 C 3.865427 6.248515 5.761995 10.309392 6.772738 27 C 4.874934 7.242071 6.561823 10.547115 7.381997 28 C 6.129810 8.534527 7.914649 11.883447 8.762107 29 C 6.579098 8.991443 8.559318 12.931483 9.557758 30 C 5.873345 8.218715 7.969339 12.748239 9.103310 31 C 4.531328 6.856558 6.616185 11.505545 7.773931 32 H 6.741473 7.896115 7.011013 8.851134 7.099589 33 H 5.736691 7.635862 7.223046 11.285533 8.081088 34 H 2.449661 4.201277 3.186524 7.115451 3.795532 35 H 2.118944 4.261422 4.332148 9.806190 5.702906 36 H 3.492897 1.080466 2.214829 6.607072 2.939325 37 H 4.829308 2.743815 2.729642 4.584178 2.162436 38 H 6.867832 5.072258 4.649486 2.673231 3.408407 39 H 6.186184 5.882603 4.633901 2.675541 3.408173 40 H 3.780174 4.032273 2.685528 4.595044 2.151186 41 H 4.892383 7.140803 6.284265 9.784104 6.917898 42 H 7.643608 10.058285 9.635942 13.949754 10.628322 43 H 6.517762 8.777423 8.669676 13.640836 9.878354 44 H 3.392250 5.150913 5.019931 9.901021 6.141743 45 H 2.548465 3.918962 3.537081 8.146962 4.487902 46 H 2.767502 4.802508 4.192123 8.574536 5.087123 47 H 2.691464 4.483699 4.393808 9.427069 5.577744 48 H 3.436175 5.707914 5.404759 10.243035 6.527612 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788628 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043746 9.087575 9.047079 7.939976 6.727485 27 C 8.712165 9.622847 9.383101 8.162997 7.075864 28 C 10.095542 11.006754 10.743109 9.501244 8.437981 29 C 10.854747 11.865678 11.728574 10.541300 9.396677 30 C 10.334813 11.445424 11.470922 10.378055 9.144914 31 C 8.979963 10.114082 10.200401 9.159566 7.895172 32 H 7.863302 8.312592 8.054128 7.301021 6.793760 33 H 9.097831 10.059935 10.117556 9.212686 8.157591 34 H 5.122250 6.015269 5.862927 4.746626 3.557299 35 H 6.804024 8.074540 8.405270 7.547479 6.171939 36 H 2.933081 4.252950 5.274958 5.285598 4.288886 37 H 1.085240 2.133553 3.390274 3.873606 3.402787 38 H 2.148053 1.084721 2.157791 3.408172 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395981 3.873344 3.396011 2.143900 1.084200 41 H 8.265576 9.061635 8.690710 7.419049 6.433200 42 H 11.932239 12.932263 12.766456 11.558654 10.435708 43 H 11.063370 12.226212 12.334883 11.287911 10.022099 44 H 7.104938 8.264809 8.581040 7.804124 6.566937 45 H 5.426172 6.531060 6.836346 6.118642 4.925796 46 H 6.444850 7.430750 7.308470 6.149049 4.919376 47 H 6.777233 7.931291 8.083855 7.116004 5.805109 48 H 7.833633 8.935940 8.936122 7.822019 6.540079 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383796 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661092 5.657095 6.495063 7.264931 7.268814 33 H 3.143992 3.636058 4.050596 4.069356 3.624404 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762680 4.041123 4.999205 5.054950 4.101714 36 H 7.302310 8.318029 9.605195 10.031170 9.213576 37 H 8.343121 9.152557 10.522702 11.167997 10.523688 38 H 10.065133 10.645797 12.031866 12.861344 12.395038 39 H 8.165843 8.204602 9.489108 10.621749 10.600047 40 H 5.909429 6.141750 7.481181 8.488828 8.328915 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412529 3.871326 3.381941 2.165236 1.084497 44 H 2.733474 3.980159 4.918411 4.974905 4.042822 45 H 3.462138 4.492181 5.717541 6.138477 5.431929 46 H 3.323527 3.655202 4.737283 5.442460 5.225140 47 H 4.009435 4.729166 5.642458 5.963496 5.409578 48 H 2.667161 3.192812 3.930581 4.238957 3.851452 31 32 33 34 35 31 C 0.000000 32 H 6.517481 0.000000 33 H 3.127971 4.160726 0.000000 34 H 4.436905 4.969698 4.928080 0.000000 35 H 2.830113 7.123370 4.804316 3.491884 0.000000 36 H 7.853704 8.695379 8.562231 5.242914 5.204745 37 H 9.145823 8.313592 9.276346 5.649064 6.816206 38 H 11.047831 9.062209 10.901370 7.037921 8.943676 39 H 9.458306 7.363522 9.485093 5.033707 8.086494 40 H 7.138333 6.440853 7.567533 2.774423 5.629777 41 H 3.369232 5.303946 4.179161 3.168277 4.521699 42 H 3.390745 8.052898 4.836580 6.932970 6.062351 43 H 2.135915 8.060541 4.146369 6.558652 4.573268 44 H 2.800120 5.152982 2.699878 3.637905 2.572082 45 H 4.103607 4.586085 3.797630 2.551768 3.016617 46 H 4.248949 7.402228 6.237016 2.666757 3.062500 47 H 4.430937 8.585878 6.843242 3.901289 2.516597 48 H 3.068132 7.892717 5.739308 3.759897 2.475939 36 37 38 39 40 36 H 0.000000 37 H 2.315565 0.000000 38 H 4.714737 2.458859 0.000000 39 H 6.299515 4.958348 4.303132 0.000000 40 H 4.759596 4.299011 4.958040 2.474655 0.000000 41 H 8.217823 8.816868 10.106226 7.358983 5.454633 42 H 11.094029 12.251243 13.933197 11.597882 9.507630 43 H 9.722780 11.168869 13.144524 11.562279 9.247830 44 H 6.042599 7.113430 9.072118 8.320225 6.123760 45 H 4.824928 5.522172 7.348665 6.693016 4.614274 46 H 5.813761 6.882152 8.457145 6.374407 4.037660 47 H 5.373982 6.966352 8.862329 7.533063 5.145584 48 H 6.703993 8.113985 9.926098 8.087180 5.701104 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524587 0.000000 44 H 4.464558 5.974718 4.522596 0.000000 45 H 4.568104 7.197553 6.081197 1.773212 0.000000 46 H 3.496101 6.397841 6.060031 4.768069 4.402619 47 H 4.898589 6.877919 5.989140 4.920127 4.819582 48 H 3.556895 5.136200 4.548392 4.419694 4.734166 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301468 0.0722046 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2718022320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= -0.000022 -0.000012 0.000017 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1363 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3584. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3113 1481. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000125 -0.000000784 -0.000000601 2 9 0.000000041 -0.000000021 -0.000000042 3 9 0.000000813 0.000001218 0.000000459 4 8 0.000000270 0.000000237 0.000000081 5 7 -0.000000645 0.000000259 0.000000371 6 7 -0.000000369 0.000000186 0.000000894 7 7 -0.000000710 0.000000582 0.000001158 8 7 0.000000038 -0.000000290 -0.000000427 9 7 -0.000000353 -0.000000375 -0.000000116 10 6 -0.000000572 0.000000490 0.000000733 11 6 -0.000000216 0.000000397 0.000000832 12 6 -0.000000290 -0.000000247 0.000000158 13 6 0.000000034 0.000000360 0.000000069 14 6 0.000000217 -0.000000149 -0.000000318 15 6 0.000000608 -0.000000005 -0.000000493 16 6 0.000000090 -0.000000379 -0.000000457 17 6 -0.000000276 -0.000000811 -0.000000662 18 6 -0.000000216 -0.000000600 -0.000000306 19 6 -0.000000183 -0.000000533 -0.000000040 20 6 -0.000000200 -0.000000534 -0.000000267 21 6 -0.000000428 -0.000000747 -0.000000464 22 6 -0.000000415 -0.000000759 -0.000000342 23 6 -0.000000337 -0.000000423 -0.000000162 24 6 -0.000000054 -0.000000205 -0.000000265 25 6 0.000000045 -0.000000298 -0.000000260 26 6 0.000000273 0.000000350 0.000000149 27 6 0.000000491 0.000000683 0.000000231 28 6 0.000000528 0.000000946 0.000000389 29 6 0.000000577 0.000000835 0.000000289 30 6 0.000000404 0.000000505 0.000000150 31 6 0.000000189 0.000000359 0.000000079 32 1 -0.000000757 0.000000532 0.000001123 33 1 -0.000000407 0.000000401 0.000000724 34 1 0.000000113 0.000000100 0.000000086 35 1 0.000000122 -0.000000253 -0.000000373 36 1 -0.000000265 -0.000001108 -0.000000754 37 1 -0.000000523 -0.000000985 -0.000000510 38 1 -0.000000593 -0.000000944 -0.000000363 39 1 0.000000124 -0.000000015 -0.000000064 40 1 0.000000149 -0.000000042 -0.000000236 41 1 0.000000506 0.000000769 0.000000306 42 1 0.000000685 0.000001012 0.000000390 43 1 0.000000331 0.000000441 0.000000149 44 1 -0.000000355 -0.000000105 0.000000146 45 1 -0.000000423 -0.000000198 0.000000221 46 1 0.000000676 0.000000140 -0.000000456 47 1 0.000000663 -0.000000173 -0.000000747 48 1 0.000000725 0.000000178 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000047 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 6.82D-12 DEPred=-2.25D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.66912891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 0.00000 0.00000 0.00000 0.00000 3.28642 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.56213 -0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 0.00000 0.00000 0.00000 0.00000 2.53695 R5 2.64915 0.00000 0.00000 0.00000 0.00000 2.64915 R6 1.84453 0.00000 0.00000 0.00000 0.00000 1.84453 R7 2.55143 0.00000 0.00000 0.00000 0.00000 2.55143 R8 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R9 2.72925 0.00000 0.00000 0.00000 0.00000 2.72925 R10 2.49738 0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 -0.00000 0.00000 -0.00000 -0.00000 2.49522 R13 2.46435 -0.00000 0.00000 -0.00000 -0.00000 2.46435 R14 2.60490 0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 -0.00000 -0.00000 2.19731 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 -0.00000 0.00000 -0.00000 -0.00000 2.93740 R19 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R20 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R21 2.96029 0.00000 0.00000 0.00000 0.00000 2.96030 R22 2.88172 -0.00000 0.00000 -0.00000 -0.00000 2.88172 R23 2.89955 -0.00000 0.00000 -0.00000 -0.00000 2.89955 R24 2.84231 -0.00000 0.00000 -0.00000 -0.00000 2.84231 R25 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 -0.00000 -0.00000 2.06410 R27 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R28 2.06495 -0.00000 0.00000 0.00000 0.00000 2.06495 R29 2.59233 -0.00000 0.00000 -0.00000 -0.00000 2.59233 R30 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R33 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R34 2.64946 0.00000 0.00000 0.00000 0.00000 2.64946 R35 2.61766 0.00000 0.00000 0.00000 0.00000 2.61766 R36 2.05081 -0.00000 0.00000 0.00000 0.00000 2.05081 R37 2.65016 0.00000 0.00000 -0.00000 -0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 0.00000 0.00000 0.00000 0.00000 2.64826 R40 2.61966 0.00000 0.00000 -0.00000 -0.00000 2.61966 R41 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R42 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R45 2.62078 -0.00000 0.00000 -0.00000 -0.00000 2.62078 R46 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R47 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R51 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04940 A1 1.56348 0.00000 0.00000 -0.00000 -0.00000 1.56348 A2 1.86119 0.00000 0.00000 0.00000 0.00000 1.86119 A3 1.91341 -0.00000 0.00000 -0.00000 -0.00000 1.91341 A4 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.26234 0.00000 0.00000 -0.00000 -0.00000 2.26234 A6 1.78614 -0.00000 0.00000 -0.00000 -0.00000 1.78614 A7 1.78438 0.00000 0.00000 -0.00000 -0.00000 1.78438 A8 1.96188 0.00000 0.00000 -0.00000 -0.00000 1.96188 A9 2.01206 0.00000 0.00000 0.00000 0.00000 2.01206 A10 2.12084 -0.00000 0.00000 -0.00000 -0.00000 2.12084 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 2.14603 -0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90184 -0.00000 0.00000 -0.00000 -0.00000 1.90183 A17 1.85508 -0.00000 0.00000 0.00000 0.00000 1.85508 A18 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A19 1.91226 -0.00000 0.00000 0.00000 0.00000 1.91226 A20 1.89608 0.00000 0.00000 -0.00000 -0.00000 1.89608 A21 1.91973 0.00000 0.00000 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D105 -0.01267 -0.00000 0.00000 0.00000 0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 0.00000 0.00000 3.12657 D107 -3.13856 -0.00000 0.00000 0.00000 0.00000 -3.13856 D108 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D109 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D110 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D111 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D112 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D116 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D119 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D121 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D123 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 -0.00000 0.00000 -0.00000 -0.00000 3.14035 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 0.000036 0.000004 NO Predicted change in Energy=-2.113497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201019 5.099611 6 7 0 2.097947 10.929552 5.983432 7 7 0 2.721413 12.601921 4.591105 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794289 5.636909 11 6 0 1.504532 12.195404 4.278948 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280781 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687699 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106618 6.377065 10.065287 22 6 0 0.822428 5.801259 10.916239 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349559 9.018675 25 6 0 1.326790 5.924734 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978293 11.847485 6.164121 33 1 0 0.877798 12.587142 3.489897 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135445 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014773 6.796927 10.485665 38 1 0 0.635301 5.758300 11.983833 39 1 0 3.189818 4.949208 8.616823 40 1 0 1.514915 5.971672 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267783 10.114797 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635056 48 1 0 -1.360424 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435511 3.911128 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244978 3.094266 1.350157 7 N 7.622758 5.378590 5.668858 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166475 10 C 7.187346 5.883308 6.222961 4.058814 2.081342 11 C 6.600492 4.068689 5.244380 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003523 9.164554 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728511 10.848160 6.091714 7.029826 22 C 6.076025 9.956753 11.648552 6.980414 7.942015 23 C 6.766863 10.229110 11.236557 6.788438 7.994276 24 C 6.296973 9.321837 9.933937 5.631910 7.136086 25 C 4.981516 8.000390 8.992370 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958414 6.885639 4.787620 3.123314 33 H 6.800474 3.471056 5.011639 4.268158 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242853 10.613647 6.055386 6.833730 37 H 4.426249 8.734590 11.373287 6.590886 7.275810 38 H 6.774122 10.818132 12.696028 8.001185 8.788907 39 H 7.122378 9.764988 9.777259 5.820680 7.467584 40 H 4.923662 7.381816 7.984354 3.644941 5.616482 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314435 6.137414 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468743 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165479 11.236725 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921107 0.000000 11 C 2.204493 1.320416 5.658977 11.327907 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294692 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991106 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227816 10.359757 6.488553 1.162767 9.069280 20 C 5.596151 7.837635 2.462670 5.394483 6.811161 21 C 6.499753 8.758610 3.732140 4.832547 7.669980 22 C 7.229033 9.479581 4.877439 3.510003 8.287618 23 C 7.167902 9.369274 5.090806 2.592461 8.130436 24 C 6.354288 8.509307 4.251787 3.512689 7.318746 25 C 5.518107 7.705846 2.870714 4.835513 6.619431 26 C 4.054977 4.392933 4.434675 11.366155 4.686263 27 C 4.436869 4.494138 5.194004 11.538956 4.815095 28 C 5.530631 5.086082 6.543594 12.854692 5.677264 29 C 6.223349 5.561142 7.216237 13.942412 6.358485 30 C 5.958080 5.475214 6.695392 13.809969 6.260955 31 C 4.942623 4.912742 5.369343 12.587758 5.475550 32 H 2.100226 2.150186 6.322132 9.609763 1.081661 33 H 3.233278 2.147509 6.161339 12.277524 3.145338 34 H 3.209974 4.980019 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908115 3.349940 7.715721 8.158525 37 H 6.858405 9.077603 4.072210 5.636128 8.055264 38 H 8.055184 10.287829 5.836283 3.489896 9.081667 39 H 6.625062 8.659667 4.892241 3.495313 7.467188 40 H 5.117387 7.194177 2.523082 5.650477 6.195310 41 H 4.219162 4.538855 4.937982 10.732933 4.603415 42 H 7.173529 6.291073 8.289605 14.944961 7.188415 43 H 6.753633 6.154169 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995532 4.117109 45 H 2.506693 4.183898 2.765157 9.239671 3.738896 46 H 5.634493 6.952888 2.992047 9.638416 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364868 8.981360 8.941572 8.924030 9.262665 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411670 6.534252 6.147629 6.770245 22 C 9.241428 7.494035 7.602551 7.346150 7.885108 23 C 9.245762 7.690047 7.640433 7.546368 7.933461 24 C 8.361169 6.846807 6.609637 6.600961 6.870135 25 C 7.385025 5.646665 5.353196 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348768 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879526 4.951718 5.673791 37 H 8.603127 6.560173 6.823103 6.313137 7.049170 38 H 10.077555 8.354333 8.563913 8.277698 8.864932 39 H 8.611893 7.306335 6.952717 7.077460 7.211554 40 H 6.837014 5.159998 4.636955 4.613524 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979347 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896110 7.011023 8.851188 7.099612 33 H 5.736688 7.635839 7.223042 11.285561 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777415 8.669672 13.640840 9.878353 44 H 3.392241 5.150888 5.019920 9.901029 6.141738 45 H 2.548462 3.918942 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075887 28 C 10.095526 11.006741 10.743113 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334795 11.445411 11.470925 10.378074 9.144932 31 C 8.979945 10.114068 10.200404 9.159585 7.895191 32 H 7.863275 8.312578 8.054173 7.301122 6.793852 33 H 9.097796 10.059912 10.117578 9.212749 8.157651 34 H 5.122233 6.015256 5.862930 4.746647 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581044 7.804156 6.566970 45 H 5.426136 6.531035 6.836352 6.118678 4.925836 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777245 7.931297 8.083842 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144005 3.636080 4.050617 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343087 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031843 12.861322 12.395015 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488865 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969706 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695370 8.562201 5.242910 5.204746 37 H 9.145789 8.313519 9.276270 5.649033 6.816195 38 H 11.047807 9.062164 10.901323 7.037900 8.943670 39 H 9.458339 7.363672 9.485191 5.033743 8.086503 40 H 7.138370 6.440995 7.567633 2.774480 5.629786 41 H 3.369232 5.303930 4.179186 3.168277 4.521699 42 H 3.390745 8.052875 4.836594 6.932971 6.062349 43 H 2.135914 8.060524 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237031 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106204 7.359023 5.454680 42 H 11.094025 12.251211 13.933174 11.597916 9.507665 43 H 9.722772 11.168835 13.144500 11.562311 9.247862 44 H 6.042572 7.113365 9.072077 8.320279 6.123820 45 H 4.824905 5.522105 7.348623 6.693074 4.614346 46 H 5.813770 6.882159 8.457145 6.374373 4.037619 47 H 5.374001 6.966379 8.862344 7.533021 5.145534 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2716042527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65029.chk" B after Tr= 0.000020 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1108 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3130 1503. Error on total polarization charges = 0.00630 SCF Done: E(RAPF) = -1794.20037468 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 -0.000000054 -0.000000796 -0.000000650 2 9 0.000000028 0.000000015 -0.000000037 3 9 0.000000742 0.000001232 0.000000508 4 8 0.000000128 0.000000337 0.000000131 5 7 -0.000000317 0.000000064 0.000000716 6 7 -0.000000611 0.000000267 0.000000501 7 7 -0.000000436 0.000000446 0.000001047 8 7 0.000000099 -0.000000318 -0.000000289 9 7 -0.000000344 -0.000000404 -0.000000093 10 6 -0.000000639 0.000000552 0.000001063 11 6 -0.000000573 0.000000456 0.000000721 12 6 -0.000000264 0.000000172 0.000000267 13 6 0.000000144 -0.000000103 0.000000015 14 6 0.000000223 -0.000000106 -0.000000311 15 6 0.000000563 0.000000029 -0.000000518 16 6 -0.000000024 -0.000000371 -0.000000357 17 6 -0.000000250 -0.000000872 -0.000000580 18 6 -0.000000103 -0.000000538 -0.000000530 19 6 -0.000000331 -0.000000383 -0.000000181 20 6 -0.000000150 -0.000000548 -0.000000396 21 6 -0.000000397 -0.000000830 -0.000000331 22 6 -0.000000491 -0.000000750 -0.000000346 23 6 -0.000000189 -0.000000509 -0.000000252 24 6 0.000000003 -0.000000219 -0.000000083 25 6 -0.000000019 -0.000000191 -0.000000263 26 6 0.000000242 0.000000407 0.000000114 27 6 0.000000435 0.000000702 0.000000276 28 6 0.000000674 0.000000895 0.000000298 29 6 0.000000549 0.000000843 0.000000334 30 6 0.000000364 0.000000531 0.000000174 31 6 0.000000270 0.000000248 0.000000073 32 1 -0.000000713 0.000000535 0.000001138 33 1 -0.000000424 0.000000416 0.000000685 34 1 0.000000110 0.000000150 -0.000000025 35 1 0.000000170 -0.000000248 -0.000000355 36 1 -0.000000375 -0.000001071 -0.000000754 37 1 -0.000000547 -0.000001048 -0.000000495 38 1 -0.000000626 -0.000000965 -0.000000378 39 1 0.000000100 0.000000034 -0.000000091 40 1 0.000000195 -0.000000052 -0.000000181 41 1 0.000000476 0.000000759 0.000000307 42 1 0.000000680 0.000001026 0.000000364 43 1 0.000000342 0.000000451 0.000000114 44 1 -0.000000361 -0.000000134 0.000000207 45 1 -0.000000379 -0.000000235 0.000000105 46 1 0.000000681 0.000000134 -0.000000442 47 1 0.000000686 -0.000000177 -0.000000757 48 1 0.000000711 0.000000167 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 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= 0.00D+00 DEPred=-2.11D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00257 0.00299 0.00331 0.00378 0.00660 Eigenvalues --- 0.00817 0.00968 0.01425 0.01566 0.01633 Eigenvalues --- 0.01798 0.01880 0.02029 0.02065 0.02068 Eigenvalues --- 0.02129 0.02142 0.02169 0.02177 0.02187 Eigenvalues --- 0.02197 0.02204 0.02209 0.02226 0.02235 Eigenvalues --- 0.02250 0.02257 0.02267 0.02302 0.02396 Eigenvalues --- 0.02444 0.02480 0.02962 0.03143 0.04465 Eigenvalues --- 0.04710 0.04907 0.05191 0.05413 0.05554 Eigenvalues --- 0.05606 0.05994 0.06493 0.06679 0.06919 Eigenvalues --- 0.07483 0.08317 0.08897 0.09688 0.12575 Eigenvalues --- 0.15027 0.15390 0.15842 0.15935 0.15982 Eigenvalues --- 0.15996 0.16004 0.16007 0.16013 0.16015 Eigenvalues --- 0.16055 0.16122 0.16157 0.16958 0.18832 Eigenvalues --- 0.19154 0.19821 0.21242 0.21808 0.22063 Eigenvalues --- 0.22394 0.22816 0.23060 0.23498 0.23746 Eigenvalues --- 0.24017 0.24431 0.24828 0.24875 0.24973 Eigenvalues --- 0.25094 0.25164 0.25361 0.25866 0.26712 Eigenvalues --- 0.28008 0.29244 0.30202 0.30658 0.31419 Eigenvalues --- 0.33055 0.33366 0.33817 0.34459 0.34531 Eigenvalues --- 0.34613 0.34712 0.34813 0.35171 0.35340 Eigenvalues --- 0.35418 0.35473 0.35488 0.35508 0.35530 Eigenvalues --- 0.35706 0.35997 0.36118 0.36245 0.36664 Eigenvalues --- 0.38711 0.39822 0.41310 0.42372 0.42491 Eigenvalues --- 0.43314 0.44393 0.45414 0.46049 0.46620 Eigenvalues --- 0.46867 0.46962 0.47234 0.47747 0.47890 Eigenvalues --- 0.48083 0.48374 0.49723 0.50895 0.51465 Eigenvalues --- 0.52854 0.53526 0.54526 0.56019 0.59215 Eigenvalues --- 0.63259 0.67147 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.16405533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57332936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28642 -0.00000 0.00000 -0.00000 -0.00000 3.28642 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.56213 0.00000 0.00000 0.00000 0.00000 2.56213 R4 2.53695 -0.00000 0.00000 -0.00000 -0.00000 2.53695 R5 2.64915 -0.00000 0.00000 -0.00000 -0.00000 2.64915 R6 1.84453 -0.00000 0.00000 -0.00000 -0.00000 1.84453 R7 2.55143 -0.00000 0.00000 -0.00000 -0.00000 2.55143 R8 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R9 2.72925 -0.00000 0.00000 -0.00000 -0.00000 2.72925 R10 2.49738 -0.00000 0.00000 0.00000 0.00000 2.49738 R11 2.56649 -0.00000 0.00000 -0.00000 -0.00000 2.56649 R12 2.49522 0.00000 0.00000 0.00000 0.00000 2.49522 R13 2.46435 0.00000 0.00000 0.00000 0.00000 2.46435 R14 2.60490 -0.00000 0.00000 0.00000 0.00000 2.60490 R15 2.19731 -0.00000 0.00000 0.00000 0.00000 2.19731 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R18 2.93740 0.00000 0.00000 0.00000 0.00000 2.93740 R19 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R20 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R21 2.96030 -0.00000 0.00000 -0.00000 -0.00000 2.96029 R22 2.88172 0.00000 0.00000 0.00000 0.00000 2.88172 R23 2.89955 -0.00000 0.00000 0.00000 0.00000 2.89955 R24 2.84231 0.00000 0.00000 0.00000 0.00000 2.84231 R25 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R26 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R27 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R28 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R29 2.59233 0.00000 0.00000 0.00000 0.00000 2.59233 R30 2.04178 0.00000 0.00000 -0.00000 -0.00000 2.04178 R31 2.77728 0.00000 0.00000 0.00000 0.00000 2.77728 R32 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R33 2.65069 0.00000 0.00000 0.00000 0.00000 2.65069 R34 2.64946 -0.00000 0.00000 -0.00000 -0.00000 2.64946 R35 2.61766 -0.00000 0.00000 -0.00000 -0.00000 2.61766 R36 2.05081 -0.00000 0.00000 -0.00000 -0.00000 2.05081 R37 2.65016 0.00000 0.00000 0.00000 0.00000 2.65016 R38 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R39 2.64826 -0.00000 0.00000 -0.00000 -0.00000 2.64826 R40 2.61966 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R42 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R45 2.62078 0.00000 0.00000 0.00000 0.00000 2.62078 R46 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R47 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R48 2.62926 -0.00000 0.00000 -0.00000 -0.00000 2.62926 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R51 2.04940 0.00000 0.00000 0.00000 0.00000 2.04940 A1 1.56348 0.00000 0.00000 0.00000 0.00000 1.56348 A2 1.86119 -0.00000 0.00000 -0.00000 -0.00000 1.86119 A3 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A4 2.10689 -0.00000 0.00000 -0.00000 -0.00000 2.10689 A5 2.26234 0.00000 0.00000 0.00000 0.00000 2.26234 A6 1.78614 0.00000 0.00000 0.00000 0.00000 1.78614 A7 1.78438 0.00000 0.00000 0.00000 0.00000 1.78438 A8 1.96188 -0.00000 0.00000 0.00000 0.00000 1.96188 A9 2.01206 -0.00000 0.00000 -0.00000 -0.00000 2.01206 A10 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92877 A13 2.14603 0.00000 0.00000 -0.00000 -0.00000 2.14603 A14 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85508 0.00000 0.00000 -0.00000 -0.00000 1.85508 A18 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A19 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A20 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A21 1.91973 -0.00000 0.00000 -0.00000 -0.00000 1.91973 A22 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A23 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A24 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A25 1.91409 -0.00000 0.00000 -0.00000 -0.00000 1.91409 A26 1.92576 -0.00000 0.00000 0.00000 0.00000 1.92576 A27 1.94561 -0.00000 0.00000 0.00000 0.00000 1.94561 A28 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A29 1.88417 0.00000 0.00000 -0.00000 -0.00000 1.88417 A30 1.91121 -0.00000 0.00000 -0.00000 -0.00000 1.91121 A31 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A34 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A35 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A36 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A37 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A38 1.88997 -0.00000 0.00000 -0.00000 -0.00000 1.88997 A39 1.98145 0.00000 0.00000 -0.00000 -0.00000 1.98145 A40 2.13990 -0.00000 0.00000 -0.00000 -0.00000 2.13990 A41 2.16155 -0.00000 0.00000 0.00000 0.00000 2.16155 A42 1.92831 -0.00000 0.00000 0.00000 0.00000 1.92831 A43 2.10714 -0.00000 0.00000 -0.00000 -0.00000 2.10714 A44 2.24743 0.00000 0.00000 0.00000 0.00000 2.24743 A45 1.98958 0.00000 0.00000 -0.00000 -0.00000 1.98958 A46 2.08837 -0.00000 0.00000 -0.00000 -0.00000 2.08837 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A50 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 A51 2.10921 -0.00000 0.00000 0.00000 0.00000 2.10921 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A54 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A55 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A56 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A57 2.09447 -0.00000 0.00000 -0.00000 -0.00000 2.09447 A58 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A59 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A60 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A64 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A65 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A68 2.04235 -0.00000 0.00000 0.00000 0.00000 2.04235 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08561 A71 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A72 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A75 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A76 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A77 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A78 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A79 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A80 2.08054 0.00000 0.00000 0.00000 0.00000 2.08054 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05163 -0.00000 0.00000 0.00000 0.00000 2.05163 A83 2.14755 0.00000 0.00000 -0.00000 -0.00000 2.14755 A84 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 A85 3.14347 0.00000 0.00000 0.00000 0.00000 3.14347 D1 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D2 3.11718 -0.00000 0.00000 -0.00000 -0.00000 3.11718 D3 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D4 -3.11014 0.00000 0.00000 -0.00000 -0.00000 -3.11015 D5 1.24155 0.00000 0.00000 -0.00000 -0.00000 1.24154 D6 -0.86516 -0.00000 0.00000 -0.00000 -0.00000 -0.86516 D7 -2.96212 0.00000 0.00000 -0.00000 -0.00000 -2.96212 D8 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D9 3.11226 0.00000 0.00000 0.00000 0.00000 3.11226 D10 -0.00410 0.00000 0.00000 0.00000 0.00000 -0.00410 D11 -3.13705 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0.00000 -0.00000 -0.00000 -1.07422 D48 -0.01719 0.00000 0.00000 0.00000 0.00000 -0.01719 D49 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D50 2.06596 -0.00000 0.00000 0.00000 0.00000 2.06596 D51 -1.05943 -0.00000 0.00000 0.00000 0.00000 -1.05943 D52 -2.11413 0.00000 0.00000 0.00000 0.00000 -2.11413 D53 1.04366 0.00000 0.00000 0.00000 0.00000 1.04367 D54 1.00421 0.00000 0.00000 -0.00000 -0.00000 1.00421 D55 3.10029 0.00000 0.00000 -0.00000 -0.00000 3.10029 D56 -1.09063 0.00000 0.00000 -0.00000 -0.00000 -1.09063 D57 -1.13586 -0.00000 0.00000 -0.00000 -0.00000 -1.13586 D58 0.96022 -0.00000 0.00000 -0.00000 -0.00000 0.96022 D59 3.05249 -0.00000 0.00000 -0.00000 -0.00000 3.05249 D60 3.08271 0.00000 0.00000 -0.00000 -0.00000 3.08271 D61 -1.10440 -0.00000 0.00000 -0.00000 -0.00000 -1.10440 D62 0.98787 0.00000 0.00000 -0.00000 -0.00000 0.98787 D63 2.35817 0.00000 0.00000 0.00002 0.00002 2.35819 D64 -0.81068 0.00000 0.00000 0.00001 0.00001 -0.81067 D65 -1.77509 0.00000 0.00000 0.00002 0.00002 -1.77507 D66 1.33925 0.00000 0.00000 0.00001 0.00001 1.33926 D67 0.29785 0.00000 0.00000 0.00002 0.00002 0.29787 D68 -2.87100 0.00000 0.00000 0.00001 0.00001 -2.87099 D69 -0.01276 -0.00000 0.00000 0.00000 0.00000 -0.01276 D70 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D71 3.10187 0.00000 0.00000 0.00000 0.00000 3.10187 D72 -0.02317 0.00000 0.00000 0.00000 0.00000 -0.02317 D73 2.86686 0.00000 0.00000 0.00003 0.00003 2.86688 D74 -0.27715 0.00000 0.00000 0.00003 0.00003 -0.27713 D75 -0.29214 0.00000 0.00000 0.00003 0.00003 -0.29211 D76 2.84703 0.00000 0.00000 0.00003 0.00003 2.84706 D77 3.12772 0.00000 0.00000 0.00000 0.00000 3.12772 D78 -0.03406 0.00000 0.00000 0.00000 0.00000 -0.03405 D79 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D80 3.10993 0.00000 0.00000 0.00000 0.00000 3.10993 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D83 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D84 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D85 0.00636 0.00000 0.00000 -0.00000 -0.00000 0.00636 D86 3.13814 0.00000 0.00000 0.00000 0.00000 3.13814 D87 -3.11530 -0.00000 0.00000 -0.00000 -0.00000 -3.11530 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D90 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D91 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D92 -3.12984 -0.00000 0.00000 -0.00000 -0.00000 -3.12984 D93 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D94 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D95 -0.00504 -0.00000 0.00000 0.00000 0.00000 -0.00504 D96 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13418 -0.00000 0.00000 0.00000 0.00000 -3.13418 D99 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D100 0.00439 -0.00000 0.00000 0.00000 0.00000 0.00439 D101 -3.12682 -0.00000 0.00000 0.00000 0.00000 -3.12682 D102 0.01150 0.00000 0.00000 0.00000 0.00000 0.01150 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D105 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D106 3.12657 -0.00000 0.00000 -0.00000 -0.00000 3.12657 D107 -3.13856 0.00000 0.00000 -0.00000 -0.00000 -3.13856 D108 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D109 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D110 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D111 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D112 -3.13824 -0.00000 0.00000 0.00000 0.00000 -3.13824 D113 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D116 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D119 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14094 D120 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00160 D121 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D122 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D123 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D124 3.14035 0.00000 0.00000 0.00000 0.00000 3.14035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.623082D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7391 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3558 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3425 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4019 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9761 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3502 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3471 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4443 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3204 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3041 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3785 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1628 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5544 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0915 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5665 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5249 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5344 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5041 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0937 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3718 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4697 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4027 -DE/DX = 0.0 ! ! R34 R(20,25) 1.402 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0852 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4024 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4014 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3863 -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) 1.3958 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3966 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3869 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3855 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0845 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5805 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6382 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6304 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.716 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6228 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3384 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2377 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4072 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2825 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5154 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2006 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5106 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9583 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.529 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8298 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9671 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2882 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3991 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5646 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6373 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9922 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3355 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1444 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3373 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6694 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3377 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.475 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.5231 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9551 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.5041 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.036 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2682 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1615 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4596 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6142 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6968 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5601 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2872 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5289 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.607 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8479 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4839 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.73 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7684 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9945 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6546 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3443 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2481 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9314 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8204 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8489 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1871 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9542 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8265 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3563 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8149 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0043 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1595 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8359 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8509 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8255 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3234 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8144 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2699 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9143 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2649 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7108 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0182 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0492 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4969 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4537 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6803 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9483 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3715 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.21 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2705 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5194 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3057 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4882 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2061 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4046 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5499 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0454 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9265 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1074 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.016 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6012 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4006 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1983 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.1352 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.5699 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.7169 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1539 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.3194 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.235 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.74 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1874 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.3076 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.5225 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.4817 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5789 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.2341 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.7617 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.6645 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0291 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5386 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1055 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6651 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1993 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6824 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4314 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9964 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7588 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8796 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.698 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.0023 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.8936 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.8927 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.803 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.3011 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.5027 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.8015 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.9056 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.024 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.0063 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.7546 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.8799 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.0898 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1493 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.1823 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.7874 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.5483 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9851 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.9432 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3706 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7011 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1307 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7976 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5369 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6335 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4886 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.08 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.0166 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.8946 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6261 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2773 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6006 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1141 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.4478 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.7042 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.7338 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.0664 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.4955 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7312 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7827 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7241 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3274 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.2603 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.8782 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.7369 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.1246 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2053 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9512 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6577 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1858 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3845 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1806 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4804 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9546 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3642 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8022 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4934 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9446 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.934 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1144 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4929 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3267 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8917 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0645 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.289 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8838 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0128 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5751 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8136 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2513 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1538 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6587 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0305 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7819 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7262 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1393 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8262 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0393 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9858 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0025 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2036 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8081 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9929 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0406 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0188 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9711 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0107 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9569 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9624 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0914 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.849 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0188 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2035 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962500 7.976568 6.690078 2 9 0 -2.017278 10.804799 2.789887 3 9 0 2.371020 9.380283 -0.060155 4 8 0 1.086116 8.435273 4.457244 5 7 0 1.114032 11.201019 5.099611 6 7 0 2.097947 10.929552 5.983432 7 7 0 2.721413 12.601921 4.591105 8 7 0 -0.484286 7.381153 6.490648 9 7 0 3.759683 4.203434 11.983764 10 6 0 3.035315 11.794289 5.636909 11 6 0 1.504532 12.195404 4.278948 12 6 0 -0.112848 10.439032 5.104450 13 6 0 -0.055269 9.197290 4.171210 14 6 0 -1.348769 8.336827 4.372331 15 6 0 -1.355676 7.109366 3.451679 16 6 0 -1.468505 7.891450 5.803968 17 6 0 -2.181128 7.280781 8.049670 18 6 0 -0.860605 7.035205 7.770818 19 6 0 2.978825 4.687699 11.271180 20 6 0 0.126611 6.441836 8.683644 21 6 0 -0.106618 6.377065 10.065287 22 6 0 0.822428 5.801259 10.916239 23 6 0 2.016668 5.281564 10.396190 24 6 0 2.265151 5.349559 9.018675 25 6 0 1.326790 5.924734 8.175832 26 6 0 0.059178 9.650889 2.719802 27 6 0 1.176791 9.302224 1.959866 28 6 0 1.284516 9.731905 0.645656 29 6 0 0.311475 10.509841 0.036800 30 6 0 -0.808047 10.865455 0.782488 31 6 0 -0.913193 10.435049 2.095242 32 1 0 3.978293 11.847485 6.164121 33 1 0 0.877798 12.587142 3.489897 34 1 0 0.930483 8.013150 5.323460 35 1 0 -2.212014 8.965300 4.135445 36 1 0 -2.731217 7.072878 8.956083 37 1 0 -1.014773 6.796927 10.485665 38 1 0 0.635301 5.758300 11.983833 39 1 0 3.189818 4.949208 8.616823 40 1 0 1.514915 5.971672 7.109111 41 1 0 1.957087 8.698098 2.405429 42 1 0 0.430832 10.827308 -0.992942 43 1 0 -1.601442 11.471646 0.359180 44 1 0 -0.937908 11.093211 4.816803 45 1 0 -0.267783 10.114797 6.135104 46 1 0 -0.468125 6.498716 3.631735 47 1 0 -2.243970 6.499160 3.635056 48 1 0 -1.360424 7.415290 2.402660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909565 0.000000 3 F 8.716794 5.423020 0.000000 4 O 4.646208 4.245678 4.790712 0.000000 5 N 5.435511 3.911128 5.614115 2.839501 0.000000 6 N 5.901491 5.210506 6.244978 3.094266 1.350157 7 N 7.622758 5.378590 5.668858 4.478066 2.191980 8 N 2.556528 5.269445 7.420399 2.777061 4.368178 9 N 9.351331 12.707426 13.182721 9.039078 10.166475 10 C 7.187346 5.883308 6.222961 4.058814 2.081342 11 C 6.600492 4.068689 5.244380 3.787538 1.347137 12 C 4.086375 3.019577 5.827838 2.423105 1.444259 13 C 4.035697 2.888186 4.881068 1.401872 2.498824 14 C 2.847080 3.006979 5.879844 2.438353 3.846807 15 C 3.717681 3.812074 5.601635 2.954918 5.055370 16 C 1.739097 4.227699 7.165648 2.938621 4.256626 17 C 1.715562 6.333315 9.534109 4.991318 5.910093 18 C 2.544038 6.352748 8.790161 4.090194 5.328090 19 C 8.191612 11.589318 12.279614 8.003523 9.164554 20 C 3.984007 7.639901 9.493464 4.770419 6.039049 21 C 4.701756 8.728511 10.848160 6.091714 7.029826 22 C 6.076025 9.956753 11.648552 6.980414 7.942015 23 C 6.766863 10.229110 11.236557 6.788438 7.994276 24 C 6.296973 9.321837 9.933937 5.631910 7.136086 25 C 4.981516 8.000390 8.992370 4.493176 6.111267 26 C 5.262792 2.376571 3.625742 2.356062 3.029705 27 C 6.423862 3.626120 2.347927 2.645132 3.669791 28 C 7.592983 4.080524 1.342497 4.030982 4.693088 29 C 7.835974 3.617952 2.350964 4.944110 5.172415 30 C 6.920040 2.344263 3.608636 4.795567 4.737567 31 C 5.599670 1.355821 4.067471 3.684480 3.704401 32 H 7.964624 6.958414 6.885639 4.787620 3.123314 33 H 6.800474 3.471056 5.011639 4.268158 2.137364 34 H 4.126052 4.785561 5.738250 0.976084 3.200986 35 H 2.840240 2.287402 6.227317 3.355912 4.121971 36 H 2.450495 7.242853 10.613647 6.055386 6.833730 37 H 4.426249 8.734590 11.373287 6.590886 7.275810 38 H 6.774122 10.818132 12.696028 8.001185 8.788907 39 H 7.122378 9.764988 9.777259 5.820680 7.467584 40 H 4.923662 7.381816 7.984354 3.644941 5.616482 41 H 6.563624 4.514596 2.591490 2.244463 3.772794 42 H 8.869623 4.505945 2.593898 5.987968 6.142119 43 H 7.358554 2.554592 4.508891 5.765124 5.469801 44 H 4.161922 2.314435 6.137414 3.360147 2.074141 45 H 3.484469 3.837618 6.773775 2.732957 2.039984 46 H 4.214192 4.653056 5.476699 2.616750 5.173929 47 H 3.468743 4.393657 6.576746 3.938781 5.960585 48 H 4.611250 3.474215 4.883681 3.353690 5.265760 6 7 8 9 10 6 N 0.000000 7 N 2.263647 0.000000 8 N 4.417730 6.414140 0.000000 9 N 9.165479 11.236725 7.634363 0.000000 10 C 1.321554 1.358127 5.708961 9.921107 0.000000 11 C 2.204493 1.320416 5.658977 11.327907 2.085245 12 C 2.429163 3.602034 3.377889 10.060026 3.468597 13 C 3.304727 4.413364 2.976945 10.026388 4.294692 14 C 4.604098 5.899599 2.479498 10.055601 5.724805 15 C 5.738563 6.934631 3.173094 10.363774 6.782664 16 C 4.688481 6.419890 1.304078 8.895240 5.961917 17 C 5.991106 8.019421 2.306489 7.761468 7.307835 18 C 5.207084 7.343688 1.378452 6.864030 6.510042 19 C 8.227816 10.359757 6.488553 1.162767 9.069280 20 C 5.596151 7.837635 2.462670 5.394483 6.811161 21 C 6.499753 8.758610 3.732140 4.832547 7.669980 22 C 7.229033 9.479581 4.877439 3.510003 8.287618 23 C 7.167902 9.369274 5.090806 2.592461 8.130436 24 C 6.354288 8.509307 4.251787 3.512689 7.318746 25 C 5.518107 7.705846 2.870714 4.835513 6.619431 26 C 4.054977 4.392933 4.434675 11.366155 4.686263 27 C 4.436869 4.494138 5.194004 11.538956 4.815095 28 C 5.530631 5.086082 6.543594 12.854692 5.677264 29 C 6.223349 5.561142 7.216237 13.942412 6.358485 30 C 5.958080 5.475214 6.695392 13.809969 6.260955 31 C 4.942623 4.912742 5.369343 12.587758 5.475550 32 H 2.100226 2.150186 6.322132 9.609763 1.081661 33 H 3.233278 2.147509 6.161339 12.277524 3.145338 34 H 3.209974 4.980019 1.939928 8.177894 4.338845 35 H 5.084202 6.145840 3.322882 10.951376 6.147523 36 H 6.857946 8.908115 3.349940 7.715721 8.158525 37 H 6.858405 9.077603 4.072210 5.636128 8.055264 38 H 8.055184 10.287829 5.836283 3.489896 9.081667 39 H 6.625062 8.659667 4.892241 3.495313 7.467188 40 H 5.117387 7.194177 2.523082 5.650477 6.195310 41 H 4.219162 4.538855 4.937982 10.732933 4.603415 42 H 7.173529 6.291073 8.289605 14.944961 7.188415 43 H 6.753633 6.154169 7.454869 14.720717 7.032640 44 H 3.256413 3.964565 4.097182 10.995532 4.117109 45 H 2.506693 4.183898 2.765157 9.239671 3.738896 46 H 5.634493 6.952888 2.992047 9.638416 6.658672 47 H 6.632909 7.925449 3.468257 10.536372 7.740585 48 H 6.093628 6.953548 4.180961 11.328242 6.997036 11 12 13 14 15 11 C 0.000000 12 C 2.526305 0.000000 13 C 3.381312 1.554404 0.000000 14 C 4.799860 2.546127 1.566521 0.000000 15 C 5.893466 3.919559 2.562852 1.534375 0.000000 16 C 5.448729 2.969394 2.523559 1.504088 2.481461 17 C 7.208048 4.788178 4.820242 3.915466 4.674642 18 C 6.664434 4.388017 4.275553 3.671816 4.348052 19 C 10.364868 8.981360 8.941572 8.924030 9.262665 20 C 7.375877 5.370805 5.290337 4.935094 5.478707 21 C 8.362451 6.411670 6.534252 6.147629 6.770245 22 C 9.241428 7.494035 7.602551 7.346150 7.885108 23 C 9.245762 7.690047 7.640433 7.546368 7.933461 24 C 8.361169 6.846807 6.609637 6.600961 6.870135 25 C 7.385025 5.646665 5.353196 5.238648 5.560270 26 C 3.315801 2.517401 1.524938 2.537701 2.999466 27 C 3.722371 3.583840 2.533580 3.623594 3.667086 28 C 4.395229 4.725833 3.809248 4.771639 4.660696 29 C 4.718085 5.085876 4.353233 5.125937 5.099414 30 C 4.397955 4.398237 3.851348 4.424174 4.640332 31 C 3.703082 3.113825 2.564708 3.126883 3.618823 32 H 3.129604 4.454669 5.221575 6.626675 7.632715 33 H 1.081136 2.864008 3.581326 4.878675 5.915733 34 H 4.348768 2.649794 1.923948 2.490864 3.089809 35 H 4.926143 2.741780 2.169481 1.093748 2.155305 36 H 8.127573 5.746471 5.879526 4.951718 5.673791 37 H 8.603127 6.560173 6.823103 6.313137 7.049170 38 H 10.077555 8.354333 8.563913 8.277698 8.864932 39 H 8.611893 7.306335 6.952717 7.077460 7.211554 40 H 6.837014 5.159998 4.636955 4.613524 4.786591 41 H 3.993247 3.821020 2.723372 3.863665 3.820093 42 H 5.551337 6.133884 5.437069 6.177025 6.063775 43 H 5.053264 5.079350 4.700523 5.098658 5.352890 44 H 2.733062 1.091520 2.188688 2.822058 4.231916 45 H 3.303837 1.091504 2.178040 2.727100 4.173356 46 H 6.063209 4.221516 2.782766 2.168563 1.092273 47 H 6.849310 4.714169 3.515363 2.173011 1.093181 48 H 5.880299 4.242538 2.829616 2.174620 1.092727 16 17 18 19 20 16 C 0.000000 17 C 2.433912 0.000000 18 C 2.229618 1.371804 0.000000 19 C 7.741652 6.612663 5.701276 0.000000 20 C 3.596986 2.536022 1.469671 4.231721 0.000000 21 C 4.723022 3.030347 2.503245 3.718615 1.402686 22 C 5.979347 4.407669 3.774771 2.452764 2.424661 23 C 6.328226 5.208120 4.271596 1.429696 2.802028 24 C 5.543982 4.943478 3.764159 2.453807 2.424596 25 C 4.160215 3.763013 2.486339 3.720303 1.402033 26 C 3.865426 6.248510 5.761993 10.309397 6.772738 27 C 4.874935 7.242069 6.561823 10.547120 7.381998 28 C 6.129810 8.534525 7.914648 11.883452 8.762108 29 C 6.579097 8.991439 8.559316 12.931488 9.557758 30 C 5.873344 8.218709 7.969337 12.748244 9.103310 31 C 4.531326 6.856551 6.616182 11.505550 7.773930 32 H 6.741479 7.896110 7.011023 8.851188 7.099612 33 H 5.736688 7.635839 7.223042 11.285561 8.081094 34 H 2.449662 4.201274 3.186523 7.115455 3.795533 35 H 2.118944 4.261421 4.332148 9.806191 5.702907 36 H 3.492898 1.080466 2.214828 6.607067 2.939323 37 H 4.829301 2.743824 2.729641 4.584180 2.162435 38 H 6.867828 5.072263 4.649486 2.673232 3.408406 39 H 6.186188 5.882597 4.633901 2.675540 3.408173 40 H 3.780178 4.032264 2.685527 4.595045 2.151185 41 H 4.892385 7.140803 6.284266 9.784109 6.917901 42 H 7.643607 10.058282 9.635940 13.949759 10.628322 43 H 6.517759 8.777415 8.669672 13.640840 9.878353 44 H 3.392241 5.150888 5.019920 9.901029 6.141738 45 H 2.548462 3.918942 3.537073 8.146971 4.487900 46 H 2.767501 4.802515 4.192119 8.574519 5.087114 47 H 2.691467 4.483714 4.393810 9.427055 5.577739 48 H 3.436175 5.707921 5.404757 10.243021 6.527606 21 22 23 24 25 21 C 0.000000 22 C 1.385207 0.000000 23 C 2.412045 1.402406 0.000000 24 C 2.788629 2.426155 1.401397 0.000000 25 C 2.414394 2.789167 2.412382 1.386265 0.000000 26 C 8.043728 9.087562 9.047083 7.939997 6.727506 27 C 8.712149 9.622834 9.383105 8.163018 7.075887 28 C 10.095526 11.006741 10.743113 9.501265 8.438002 29 C 10.854731 11.865665 11.728577 10.541320 9.396697 30 C 10.334795 11.445411 11.470925 10.378074 9.144932 31 C 8.979945 10.114068 10.200404 9.159585 7.895191 32 H 7.863275 8.312578 8.054173 7.301122 6.793852 33 H 9.097796 10.059912 10.117578 9.212749 8.157651 34 H 5.122233 6.015256 5.862930 4.746647 3.557326 35 H 6.804019 8.074537 8.405271 7.547484 6.171945 36 H 2.933089 4.252954 5.274953 5.285587 4.288875 37 H 1.085241 2.133554 3.390275 3.873607 3.402788 38 H 2.148053 1.084721 2.157791 3.408173 3.873851 39 H 3.873411 3.408495 2.157056 1.084793 2.148720 40 H 3.395982 3.873345 3.396012 2.143901 1.084200 41 H 8.265561 9.061623 8.690714 7.419073 6.433225 42 H 11.932223 12.932251 12.766460 11.558674 10.435727 43 H 11.063352 12.226198 12.334886 11.287929 10.022117 44 H 7.104904 8.264784 8.581044 7.804156 6.566970 45 H 5.426136 6.531035 6.836352 6.118678 4.925836 46 H 6.444849 7.430745 7.308455 6.149023 4.919350 47 H 6.777245 7.931297 8.083842 7.115975 5.805079 48 H 7.833632 8.935936 8.936110 7.822000 6.540061 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.410414 1.386859 0.000000 29 C 2.828418 2.430081 1.386615 0.000000 30 C 2.445492 2.787381 2.383795 1.391345 0.000000 31 C 1.396599 2.381103 2.725002 2.396369 1.385506 32 H 5.661080 5.657077 6.495041 7.264909 7.268796 33 H 3.144005 3.636080 4.050617 4.069371 3.624409 34 H 3.196936 3.610560 4.996129 5.879236 5.637247 35 H 2.762679 4.041122 4.999204 5.054948 4.101711 36 H 7.302304 8.318026 9.605193 10.031166 9.213570 37 H 8.343087 9.152525 10.522671 11.167965 10.523654 38 H 10.065110 10.645775 12.031843 12.861322 12.395015 39 H 8.165878 8.204639 9.489144 10.621784 10.600080 40 H 5.909470 6.141793 7.481221 8.488865 8.328950 41 H 2.146788 1.082754 2.148932 3.406003 3.870057 42 H 3.912359 3.406085 2.147951 1.084159 2.165278 43 H 3.412528 3.871326 3.381941 2.165236 1.084497 44 H 2.733475 3.980160 4.918413 4.974907 4.042824 45 H 3.462138 4.492180 5.717541 6.138478 5.431930 46 H 3.323532 3.655209 4.737291 5.442468 5.225147 47 H 4.009436 4.729168 5.642461 5.963498 5.409579 48 H 2.667162 3.192812 3.930582 4.238961 3.851457 31 32 33 34 35 31 C 0.000000 32 H 6.517468 0.000000 33 H 3.127973 4.160725 0.000000 34 H 4.436906 4.969706 4.928096 0.000000 35 H 2.830112 7.123372 4.804312 3.491885 0.000000 36 H 7.853697 8.695370 8.562201 5.242910 5.204746 37 H 9.145789 8.313519 9.276270 5.649033 6.816195 38 H 11.047807 9.062164 10.901323 7.037900 8.943670 39 H 9.458339 7.363672 9.485191 5.033743 8.086503 40 H 7.138370 6.440995 7.567633 2.774480 5.629786 41 H 3.369232 5.303930 4.179186 3.168277 4.521699 42 H 3.390745 8.052875 4.836594 6.932971 6.062349 43 H 2.135914 8.060524 4.146366 6.558652 4.573265 44 H 2.800122 5.152983 2.699870 3.637906 2.572081 45 H 4.103609 4.586089 3.797626 2.551769 3.016623 46 H 4.248954 7.402226 6.237031 2.666749 3.062500 47 H 4.430938 8.585878 6.843247 3.901285 2.516596 48 H 3.068137 7.892708 5.739318 3.759890 2.475940 36 37 38 39 40 36 H 0.000000 37 H 2.315589 0.000000 38 H 4.714746 2.458861 0.000000 39 H 6.299502 4.958349 4.303132 0.000000 40 H 4.759580 4.299010 4.958040 2.474657 0.000000 41 H 8.217822 8.816837 10.106204 7.359023 5.454680 42 H 11.094025 12.251211 13.933174 11.597916 9.507665 43 H 9.722772 11.168835 13.144500 11.562311 9.247862 44 H 6.042572 7.113365 9.072077 8.320279 6.123820 45 H 4.824905 5.522105 7.348623 6.693074 4.614346 46 H 5.813770 6.882159 8.457145 6.374373 4.037619 47 H 5.374001 6.966379 8.862344 7.533021 5.145534 48 H 6.704004 8.113989 9.926097 8.087156 5.701078 41 42 43 44 45 41 H 0.000000 42 H 4.290911 0.000000 43 H 4.954072 2.524588 0.000000 44 H 4.464559 5.974721 4.522598 0.000000 45 H 4.568102 7.197553 6.081199 1.773212 0.000000 46 H 3.496107 6.397849 6.060037 4.768067 4.402617 47 H 4.898591 6.877921 5.989142 4.920124 4.819584 48 H 3.556893 5.136203 4.548398 4.419695 4.734167 46 47 48 46 H 0.000000 47 H 1.775848 0.000000 48 H 1.773959 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301470 0.0722044 0.0654678 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02443 -24.77626 -24.76038 -19.19530 -14.46132 Alpha occ. eigenvalues -- -14.40115 -14.39095 -14.37604 -14.35959 -10.31152 Alpha occ. eigenvalues -- -10.30658 -10.30593 -10.30329 -10.27740 -10.27446 Alpha occ. eigenvalues -- -10.26809 -10.26683 -10.26460 -10.26019 -10.25649 Alpha occ. eigenvalues -- -10.25237 -10.25223 -10.24841 -10.24684 -10.24568 Alpha occ. eigenvalues -- -10.24126 -10.23938 -10.23752 -10.23646 -10.23153 Alpha occ. eigenvalues -- -10.21366 -8.04097 -5.98743 -5.98374 -5.98104 Alpha occ. eigenvalues -- -1.26050 -1.24881 -1.10344 -1.06266 -1.01443 Alpha occ. eigenvalues -- -0.93151 -0.92500 -0.90366 -0.90160 -0.86408 Alpha occ. eigenvalues -- -0.84999 -0.84180 -0.82334 -0.79976 -0.78963 Alpha occ. eigenvalues -- -0.77790 -0.76065 -0.75489 -0.69399 -0.68236 Alpha occ. eigenvalues -- -0.66713 -0.65205 -0.64792 -0.63886 -0.62408 Alpha occ. eigenvalues -- -0.61384 -0.60783 -0.58171 -0.57916 -0.56234 Alpha occ. eigenvalues -- -0.55350 -0.55224 -0.54097 -0.53136 -0.51671 Alpha occ. eigenvalues -- -0.50575 -0.49767 -0.49513 -0.48760 -0.47888 Alpha occ. eigenvalues -- -0.47692 -0.47572 -0.46391 -0.45899 -0.45616 Alpha occ. eigenvalues -- -0.45231 -0.45013 -0.44456 -0.44037 -0.43860 Alpha occ. eigenvalues -- -0.42664 -0.42420 -0.41843 -0.41233 -0.39883 Alpha occ. eigenvalues -- -0.39690 -0.39423 -0.39156 -0.38371 -0.37953 Alpha occ. eigenvalues -- -0.37390 -0.37123 -0.36548 -0.35984 -0.35500 Alpha occ. eigenvalues -- -0.34493 -0.33808 -0.31991 -0.31267 -0.30235 Alpha occ. eigenvalues -- -0.29919 -0.29594 -0.28648 -0.28586 -0.27843 Alpha occ. eigenvalues -- -0.26705 -0.25562 -0.24762 Alpha virt. eigenvalues -- -0.07082 -0.04170 -0.02617 -0.02163 -0.00550 Alpha virt. eigenvalues -- 0.00315 0.01218 0.02818 0.03407 0.05917 Alpha virt. eigenvalues -- 0.07519 0.08354 0.09747 0.10013 0.10427 Alpha virt. eigenvalues -- 0.11513 0.12279 0.12992 0.13345 0.13883 Alpha virt. eigenvalues -- 0.14808 0.14858 0.15481 0.15817 0.16583 Alpha virt. eigenvalues -- 0.16860 0.17061 0.17495 0.17800 0.17899 Alpha virt. eigenvalues -- 0.18280 0.19175 0.19366 0.20227 0.21056 Alpha virt. eigenvalues -- 0.22019 0.22608 0.22993 0.23497 0.24366 Alpha virt. eigenvalues -- 0.25177 0.25672 0.26140 0.26743 0.27662 Alpha virt. eigenvalues -- 0.28351 0.29593 0.29972 0.31128 0.31806 Alpha virt. eigenvalues -- 0.32335 0.33129 0.33691 0.34541 0.36113 Alpha virt. eigenvalues -- 0.36624 0.38273 0.38736 0.39827 0.40444 Alpha virt. eigenvalues -- 0.43045 0.43507 0.44194 0.46941 0.47488 Alpha virt. eigenvalues -- 0.48571 0.49210 0.49947 0.50490 0.51196 Alpha virt. eigenvalues -- 0.51694 0.52639 0.53011 0.53308 0.53707 Alpha virt. eigenvalues -- 0.53895 0.54790 0.54979 0.55576 0.56077 Alpha virt. eigenvalues -- 0.56450 0.57109 0.57565 0.57895 0.58372 Alpha virt. eigenvalues -- 0.58384 0.58951 0.59176 0.59711 0.59813 Alpha virt. eigenvalues -- 0.60197 0.60860 0.61015 0.61835 0.62340 Alpha virt. eigenvalues -- 0.63574 0.63614 0.65142 0.65239 0.65688 Alpha virt. eigenvalues -- 0.66116 0.66576 0.66888 0.67985 0.68419 Alpha virt. eigenvalues -- 0.69879 0.70490 0.70842 0.71627 0.72649 Alpha virt. eigenvalues -- 0.72883 0.73636 0.74213 0.74889 0.76522 Alpha virt. eigenvalues -- 0.76705 0.77445 0.78189 0.78377 0.78727 Alpha virt. eigenvalues -- 0.79309 0.79552 0.80066 0.80657 0.81615 Alpha virt. eigenvalues -- 0.81830 0.82105 0.82501 0.83050 0.83765 Alpha virt. eigenvalues -- 0.84055 0.84652 0.84982 0.85249 0.86112 Alpha virt. eigenvalues -- 0.86710 0.87279 0.87872 0.88195 0.88335 Alpha virt. eigenvalues -- 0.88897 0.89254 0.89940 0.90733 0.91695 Alpha virt. eigenvalues -- 0.92306 0.92408 0.93579 0.94127 0.94455 Alpha virt. eigenvalues -- 0.95394 0.96114 0.96404 0.97694 0.98359 Alpha virt. eigenvalues -- 1.00004 1.00392 1.01481 1.01796 1.02111 Alpha virt. eigenvalues -- 1.03225 1.04834 1.06810 1.08707 1.09926 Alpha virt. eigenvalues -- 1.10450 1.10806 1.11356 1.11851 1.12908 Alpha virt. eigenvalues -- 1.13631 1.14813 1.16439 1.17200 1.17714 Alpha virt. eigenvalues -- 1.18653 1.19799 1.20379 1.20694 1.21741 Alpha virt. eigenvalues -- 1.22571 1.23446 1.24698 1.26476 1.27084 Alpha virt. eigenvalues -- 1.28066 1.28716 1.29168 1.30778 1.30840 Alpha virt. eigenvalues -- 1.32676 1.33475 1.34455 1.35225 1.35574 Alpha virt. eigenvalues -- 1.36209 1.36609 1.37220 1.37418 1.37497 Alpha virt. eigenvalues -- 1.38151 1.39130 1.40073 1.40766 1.42253 Alpha virt. eigenvalues -- 1.43133 1.43244 1.43996 1.45383 1.46765 Alpha virt. eigenvalues -- 1.47069 1.48332 1.49028 1.50388 1.50523 Alpha virt. eigenvalues -- 1.51019 1.52163 1.52323 1.53807 1.54327 Alpha virt. eigenvalues -- 1.55292 1.56588 1.59388 1.60260 1.62713 Alpha virt. eigenvalues -- 1.63194 1.65887 1.66449 1.68175 1.69161 Alpha virt. eigenvalues -- 1.70267 1.73378 1.74823 1.74961 1.75683 Alpha virt. eigenvalues -- 1.76722 1.77047 1.77606 1.78860 1.79581 Alpha virt. eigenvalues -- 1.79944 1.80383 1.81614 1.81792 1.82852 Alpha virt. eigenvalues -- 1.82908 1.84016 1.84955 1.85787 1.86550 Alpha virt. eigenvalues -- 1.86865 1.88260 1.88601 1.89476 1.90381 Alpha virt. eigenvalues -- 1.91289 1.91926 1.92653 1.93305 1.93340 Alpha virt. eigenvalues -- 1.93922 1.93983 1.94860 1.95310 1.96096 Alpha virt. eigenvalues -- 1.96361 1.96840 1.97215 1.97818 1.98505 Alpha virt. eigenvalues -- 2.00191 2.00855 2.02322 2.03050 2.04618 Alpha virt. eigenvalues -- 2.04872 2.06082 2.06385 2.07028 2.07845 Alpha virt. eigenvalues -- 2.09202 2.09682 2.10294 2.10980 2.11244 Alpha virt. eigenvalues -- 2.11814 2.13278 2.14528 2.15049 2.16225 Alpha virt. eigenvalues -- 2.16609 2.18258 2.20481 2.22259 2.22525 Alpha virt. eigenvalues -- 2.23066 2.23922 2.24892 2.26164 2.26510 Alpha virt. eigenvalues -- 2.27292 2.28311 2.28617 2.29180 2.30151 Alpha virt. eigenvalues -- 2.30342 2.31813 2.32067 2.32481 2.33261 Alpha virt. eigenvalues -- 2.34840 2.35069 2.35914 2.36315 2.36996 Alpha virt. eigenvalues -- 2.38930 2.39461 2.40012 2.40149 2.41019 Alpha virt. eigenvalues -- 2.41284 2.43209 2.44186 2.44631 2.45470 Alpha virt. eigenvalues -- 2.47408 2.48413 2.48907 2.49711 2.49955 Alpha virt. eigenvalues -- 2.50869 2.51532 2.52126 2.53205 2.53893 Alpha virt. eigenvalues -- 2.55701 2.56435 2.57384 2.57794 2.58421 Alpha virt. eigenvalues -- 2.59115 2.59835 2.61826 2.62518 2.63203 Alpha virt. eigenvalues -- 2.63791 2.64240 2.65065 2.65480 2.65646 Alpha virt. eigenvalues -- 2.66582 2.68533 2.68726 2.69861 2.70671 Alpha virt. eigenvalues -- 2.71752 2.72969 2.74493 2.75515 2.75640 Alpha virt. eigenvalues -- 2.77679 2.78048 2.79959 2.81546 2.82554 Alpha virt. eigenvalues -- 2.83379 2.83669 2.84618 2.86617 2.88086 Alpha virt. eigenvalues -- 2.89675 2.91043 2.91527 2.93338 2.94562 Alpha virt. eigenvalues -- 2.96336 2.97116 3.02314 3.03828 3.05166 Alpha virt. eigenvalues -- 3.06020 3.06885 3.08351 3.09047 3.13033 Alpha virt. eigenvalues -- 3.14497 3.17525 3.18443 3.19414 3.21699 Alpha virt. eigenvalues -- 3.23255 3.25357 3.26971 3.29619 3.33612 Alpha virt. eigenvalues -- 3.36230 3.36745 3.38639 3.39791 3.45819 Alpha virt. eigenvalues -- 3.47285 3.48397 3.49256 3.50120 3.51615 Alpha virt. eigenvalues -- 3.52640 3.57960 3.59423 3.78274 3.79450 Alpha virt. eigenvalues -- 3.83886 3.95940 4.04403 4.06582 4.06944 Alpha virt. eigenvalues -- 4.10080 4.11744 4.13393 4.15566 4.15871 Alpha virt. eigenvalues -- 4.19228 4.23088 4.25390 4.27441 4.31533 Alpha virt. eigenvalues -- 4.34590 4.38831 4.40832 4.42991 4.44546 Alpha virt. eigenvalues -- 4.46068 4.48027 4.53293 4.64225 4.65002 Alpha virt. eigenvalues -- 4.68791 4.76135 4.86992 4.91448 5.31629 Alpha virt. eigenvalues -- 5.76960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294917 -0.000063 0.000000 -0.000440 -0.000013 -0.000003 2 F -0.000063 9.101733 0.000000 0.000018 -0.000048 -0.000001 3 F 0.000000 0.000000 9.086632 0.000000 -0.000000 -0.000000 4 O -0.000440 0.000018 0.000000 8.228666 -0.002670 0.003178 5 N -0.000013 -0.000048 -0.000000 -0.002670 6.736586 0.285939 6 N -0.000003 -0.000001 -0.000000 0.003178 0.285939 6.792398 7 N -0.000000 -0.000000 0.000000 -0.000044 -0.076583 -0.066299 8 N -0.081119 -0.000000 0.000000 -0.017178 -0.000020 -0.000027 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000298 -0.115527 0.465430 11 C 0.000000 -0.000007 -0.000000 0.000620 0.370649 -0.107244 12 C 0.001396 -0.006527 0.000000 -0.060283 0.246060 -0.054206 13 C 0.001380 0.001742 -0.000032 0.233889 -0.052946 -0.002362 14 C -0.058439 -0.007227 0.000000 -0.046083 0.003916 -0.000008 15 C 0.000662 -0.000112 -0.000000 -0.005614 -0.000091 0.000000 16 C 0.308415 0.000266 -0.000000 -0.010629 0.000056 -0.000046 17 C 0.312282 -0.000000 0.000000 -0.000043 0.000000 0.000001 18 C -0.084263 0.000000 0.000000 0.000499 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003248 0.000000 0.000000 0.000092 -0.000000 -0.000004 21 C 0.000256 -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 0.000050 -0.000000 -0.000000 -0.000115 0.000000 0.000003 26 C -0.000223 -0.061071 0.003603 -0.051510 -0.003435 0.000018 27 C 0.000003 0.002904 -0.038065 -0.008346 0.000884 0.000027 28 C 0.000000 -0.000062 0.287569 0.000763 -0.000016 0.000001 29 C 0.000000 0.002959 -0.043259 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042971 0.003347 -0.000058 -0.000006 0.000000 31 C -0.000023 0.279651 0.000112 0.003009 -0.001048 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005468 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0.000106 0.002680 -0.000244 2 F 0.000046 0.014325 0.000129 -0.000005 -0.000002 0.000051 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003355 -0.002113 0.011613 0.000156 0.000033 5 N 0.000000 -0.033290 -0.033116 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002951 0.005417 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000115 -0.000195 0.000000 0.000000 -0.000000 8 N 0.000000 0.000173 0.001985 0.004411 -0.000299 0.000109 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000214 -0.000037 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000837 0.004061 -0.000000 -0.000000 0.000000 12 C 0.000005 0.366363 0.377467 0.000435 -0.000069 0.000056 13 C -0.000127 -0.032048 -0.034543 -0.006736 0.004657 -0.008514 14 C -0.000000 0.001285 -0.009773 -0.034005 -0.031044 -0.030084 15 C 0.000001 -0.000135 0.000041 0.386519 0.384114 0.383330 16 C -0.000000 0.000372 0.005769 -0.009065 -0.003713 0.005786 17 C 0.000000 0.000001 -0.000138 -0.000004 -0.000103 0.000001 18 C -0.000000 -0.000012 0.000659 0.000038 -0.000030 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000029 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005377 -0.008576 0.005504 -0.001895 0.000055 0.007880 27 C 0.000210 -0.000113 -0.000088 0.000492 0.000015 0.000117 28 C 0.002828 0.000006 0.000001 -0.000002 0.000001 -0.000092 29 C -0.028167 -0.000013 -0.000000 -0.000001 -0.000000 -0.000015 30 C 0.367471 0.000177 0.000000 0.000004 -0.000000 -0.000042 31 C -0.030312 -0.000208 0.000114 0.000053 0.000072 0.001281 32 H -0.000000 0.000005 -0.000019 -0.000000 -0.000000 -0.000000 33 H 0.000015 0.000845 -0.000107 -0.000000 0.000000 0.000000 34 H -0.000000 0.000071 0.002364 0.000032 -0.000046 -0.000031 35 H 0.000003 0.000806 0.000185 0.004803 -0.003253 -0.003378 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 0.000068 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000054 0.000002 -0.000010 42 H -0.005014 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.521775 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.533912 -0.021041 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.021041 0.518832 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.536610 -0.026619 -0.024654 47 H -0.000000 -0.000001 -0.000003 -0.026619 0.553860 -0.026271 48 H -0.000001 -0.000006 -0.000003 -0.024654 -0.026271 0.542075 Mulliken charges: 1 1 S 0.330323 2 F -0.301501 3 F -0.298142 4 O -0.584787 5 N -0.285820 6 N -0.281478 7 N -0.502544 8 N -0.526836 9 N -0.512617 10 C 0.188397 11 C 0.272207 12 C -0.111734 13 C 0.242782 14 C -0.173728 15 C -0.375730 16 C 0.061499 17 C -0.397479 18 C 0.273118 19 C 0.275203 20 C 0.063905 21 C -0.152576 22 C -0.113496 23 C 0.047248 24 C -0.109285 25 C -0.139944 26 C -0.044991 27 C -0.181770 28 C 0.360262 29 C -0.184281 30 C -0.181567 31 C 0.326342 32 H 0.155761 33 H 0.174583 34 H 0.354230 35 H 0.163623 36 H 0.197070 37 H 0.150127 38 H 0.168116 39 H 0.169596 40 H 0.165344 41 H 0.181925 42 H 0.165213 43 H 0.165900 44 H 0.171630 45 H 0.179648 46 H 0.157785 47 H 0.145841 48 H 0.152625 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.330323 2 F -0.301501 3 F -0.298142 4 O -0.230557 5 N -0.285820 6 N -0.281478 7 N -0.502544 8 N -0.526836 9 N -0.512617 10 C 0.344158 11 C 0.446790 12 C 0.239545 13 C 0.242782 14 C -0.010105 15 C 0.080522 16 C 0.061499 17 C -0.200409 18 C 0.273118 19 C 0.275203 20 C 0.063905 21 C -0.002449 22 C 0.054620 23 C 0.047248 24 C 0.060311 25 C 0.025401 26 C -0.044991 27 C 0.000155 28 C 0.360262 29 C -0.019068 30 C -0.015667 31 C 0.326342 Electronic spatial extent (au): = 99941.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7522 Y= 0.4365 Z= -2.8390 Tot= 10.1664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.9415 YY= -196.1691 ZZ= -223.9720 XY= -80.1184 XZ= -74.8592 YZ= -7.6218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7527 YY= 9.5251 ZZ= -18.2778 XY= -80.1184 XZ= -74.8592 YZ= -7.6218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -276.1609 YYY= -5063.4128 ZZZ= -3756.3446 XYY= -847.9377 XXY= -1646.3234 XXZ= -1178.7901 XZZ= -853.2921 YZZ= -1533.5449 YYZ= -1205.9857 XYZ= -465.1307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4007.5625 YYYY= -92607.0935 ZZZZ= -56720.0166 XXXY= -2030.6209 XXXZ= -2616.9009 YYYX= -10126.3991 YYYZ= -27002.5075 ZZZX= -10843.2145 ZZZY= -23420.4504 XXYY= -15822.0397 XXZZ= -10496.5284 YYZZ= -21527.2067 XXYZ= -8266.0499 YYXZ= -4224.1136 ZZXY= -4581.3294 N-N= 3.119271604253D+03 E-N=-1.043850087293D+04 KE= 1.781249816605D+03 THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jan 6 17:29:12 2024. Job cpu time: 1 days 18 hours 3 minutes 48.1 seconds. Elapsed time: 0 days 10 hours 32 minutes 7.2 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 29 Scr= 1